XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 27-Dec-04 00:05:39 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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_15.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 8790.47 COOR>REMARK E-NOE_restraints: 30.3894 COOR>REMARK E-CDIH_restraints: 3.2532 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.212152E-02 COOR>REMARK RMS-CDIH_restraints: 0.615394 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 2 18 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:57:39 created by user: COOR>ATOM 1 HA MET 1 3.107 -0.218 -1.025 1.00 0.00 COOR>ATOM 2 CB MET 1 1.519 -1.082 -2.174 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:56 $ X-PLOR>!$RCSfile: waterrefine15.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.531000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.323000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.106000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.047000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.615000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.293000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) 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= 1818(MAXA= 36000) NBOND= 1795(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 151(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2466(MAXA= 36000) NBOND= 2227(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 367(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1926(MAXA= 36000) NBOND= 1867(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 187(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1926(MAXA= 36000) NBOND= 1867(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 187(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2004(MAXA= 36000) NBOND= 1919(MAXB= 36000) NTHETA= 3173(MAXT= 36000) NGRP= 213(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2652(MAXA= 36000) NBOND= 2351(MAXB= 36000) NTHETA= 3389(MAXT= 36000) NGRP= 429(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2217(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 3244(MAXT= 36000) NGRP= 284(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2865(MAXA= 36000) NBOND= 2493(MAXB= 36000) NTHETA= 3460(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2289(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2289(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 2445(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3320(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 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= 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= 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= 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= 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= 2475(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3123(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 586(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2643(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2736(MAXA= 36000) NBOND= 2407(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3384(MAXA= 36000) NBOND= 2839(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 673(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2736(MAXA= 36000) NBOND= 2407(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3384(MAXA= 36000) NBOND= 2839(MAXB= 36000) NTHETA= 3633(MAXT= 36000) NGRP= 673(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2964(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3612(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 3709(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3171(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3819(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3171(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3562(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3819(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3372(MAXA= 36000) NBOND= 2831(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4020(MAXA= 36000) NBOND= 3263(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 885(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3567(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4215(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3729(MAXA= 36000) NBOND= 3069(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 788(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4377(MAXA= 36000) NBOND= 3501(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3729(MAXA= 36000) NBOND= 3069(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 788(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4377(MAXA= 36000) NBOND= 3501(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3732(MAXA= 36000) NBOND= 3071(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4380(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1005(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3834(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 3783(MAXT= 36000) NGRP= 823(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4482(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1039(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3969(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 868(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4725(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4245(MAXA= 36000) NBOND= 3413(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 960(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4893(MAXA= 36000) NBOND= 3845(MAXB= 36000) NTHETA= 4136(MAXT= 36000) NGRP= 1176(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4473(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5121(MAXA= 36000) NBOND= 3997(MAXB= 36000) NTHETA= 4212(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4476(MAXA= 36000) NBOND= 3567(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5124(MAXA= 36000) NBOND= 3999(MAXB= 36000) NTHETA= 4213(MAXT= 36000) NGRP= 1253(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 4746(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5394(MAXA= 36000) NBOND= 4179(MAXB= 36000) NTHETA= 4303(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5493(MAXA= 36000) NBOND= 4245(MAXB= 36000) NTHETA= 4336(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5517(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4344(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(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= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(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 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 3 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 6 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN: 2 atoms have been selected out of 4869 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 4869 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4869 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 4869 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4869 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4869 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4869 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3192 atoms have been selected out of 4869 SELRPN: 3192 atoms have been selected out of 4869 SELRPN: 3192 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4869 SELRPN: 1677 atoms have been selected out of 4869 SELRPN: 1677 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 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 4869 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9576 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 465874 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7419.121 grad(E)=32.430 E(BOND)=1599.016 E(ANGL)=214.203 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=917.855 E(ELEC)=-10959.992 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7506.458 grad(E)=31.885 E(BOND)=1604.067 E(ANGL)=221.840 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=909.829 E(ELEC)=-11051.992 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7617.412 grad(E)=31.719 E(BOND)=1679.629 E(ANGL)=332.109 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=887.111 E(ELEC)=-11326.058 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7761.291 grad(E)=31.360 E(BOND)=1786.603 E(ANGL)=265.681 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=869.692 E(ELEC)=-11493.064 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7826.427 grad(E)=31.457 E(BOND)=1994.286 E(ANGL)=222.751 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=849.912 E(ELEC)=-11703.174 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8027.709 grad(E)=31.336 E(BOND)=2031.818 E(ANGL)=225.156 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=855.269 E(ELEC)=-11949.749 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8156.816 grad(E)=31.901 E(BOND)=2299.601 E(ANGL)=243.038 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=876.922 E(ELEC)=-12386.173 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8493.058 grad(E)=32.816 E(BOND)=2179.990 E(ANGL)=290.028 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=923.816 E(ELEC)=-12696.689 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8493.067 grad(E)=32.834 E(BOND)=2180.003 E(ANGL)=291.216 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=924.201 E(ELEC)=-12698.284 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8839.284 grad(E)=32.168 E(BOND)=2163.034 E(ANGL)=290.490 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=972.386 E(ELEC)=-13074.991 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8841.248 grad(E)=32.029 E(BOND)=2155.869 E(ANGL)=275.766 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=967.220 E(ELEC)=-13049.900 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8977.219 grad(E)=31.569 E(BOND)=1937.418 E(ANGL)=258.640 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=954.423 E(ELEC)=-12937.498 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8983.824 grad(E)=31.345 E(BOND)=1965.726 E(ANGL)=241.787 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=956.375 E(ELEC)=-12957.508 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9045.189 grad(E)=31.189 E(BOND)=1886.409 E(ANGL)=226.077 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=952.778 E(ELEC)=-12920.250 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9063.785 grad(E)=31.304 E(BOND)=1833.341 E(ANGL)=228.781 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=949.918 E(ELEC)=-12885.623 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9112.018 grad(E)=31.441 E(BOND)=1772.741 E(ANGL)=307.007 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=934.656 E(ELEC)=-12936.220 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9116.992 grad(E)=31.269 E(BOND)=1783.961 E(ANGL)=275.739 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=937.876 E(ELEC)=-12924.366 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9192.323 grad(E)=31.220 E(BOND)=1746.890 E(ANGL)=272.282 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=931.633 E(ELEC)=-12952.925 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9275.962 grad(E)=31.528 E(BOND)=1741.970 E(ANGL)=272.512 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=926.349 E(ELEC)=-13026.591 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466099 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9464.471 grad(E)=31.597 E(BOND)=1853.172 E(ANGL)=247.822 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=905.519 E(ELEC)=-13280.781 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9471.645 grad(E)=31.796 E(BOND)=1897.259 E(ANGL)=258.618 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=904.209 E(ELEC)=-13341.529 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9502.056 grad(E)=32.004 E(BOND)=2239.909 E(ANGL)=290.253 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=883.204 E(ELEC)=-13725.220 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9579.319 grad(E)=31.195 E(BOND)=2043.532 E(ANGL)=228.871 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=889.157 E(ELEC)=-13550.676 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9614.417 grad(E)=31.136 E(BOND)=1995.575 E(ANGL)=227.339 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=887.271 E(ELEC)=-13534.400 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-9645.783 grad(E)=31.264 E(BOND)=1927.190 E(ANGL)=232.690 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=883.966 E(ELEC)=-13499.427 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9693.064 grad(E)=31.475 E(BOND)=1874.072 E(ANGL)=275.226 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=896.370 E(ELEC)=-13548.529 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9697.929 grad(E)=31.283 E(BOND)=1883.102 E(ANGL)=253.341 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=892.968 E(ELEC)=-13537.138 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9766.135 grad(E)=31.266 E(BOND)=1856.957 E(ANGL)=264.354 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=917.379 E(ELEC)=-13614.622 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9776.035 grad(E)=31.391 E(BOND)=1860.681 E(ANGL)=278.404 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=935.472 E(ELEC)=-13660.389 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-9809.639 grad(E)=31.504 E(BOND)=1833.773 E(ANGL)=248.381 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=955.072 E(ELEC)=-13656.662 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9824.760 grad(E)=31.171 E(BOND)=1839.551 E(ANGL)=236.458 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=947.421 E(ELEC)=-13657.986 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9860.511 grad(E)=31.120 E(BOND)=1849.012 E(ANGL)=233.153 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=953.912 E(ELEC)=-13706.387 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-9922.937 grad(E)=31.318 E(BOND)=1946.776 E(ANGL)=248.241 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=989.908 E(ELEC)=-13917.660 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466575 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-9961.667 grad(E)=31.735 E(BOND)=2085.099 E(ANGL)=272.049 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=1037.300 E(ELEC)=-14165.914 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-9984.680 grad(E)=31.274 E(BOND)=2016.023 E(ANGL)=241.628 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=1015.473 E(ELEC)=-14067.601 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10082.644 grad(E)=31.134 E(BOND)=1950.455 E(ANGL)=231.717 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=1038.635 E(ELEC)=-14113.248 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-10130.823 grad(E)=31.300 E(BOND)=1915.159 E(ANGL)=239.591 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=1080.241 E(ELEC)=-14175.611 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-9870.460 grad(E)=34.073 E(BOND)=2011.445 E(ANGL)=558.133 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=1201.042 E(ELEC)=-14450.877 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-10174.281 grad(E)=31.158 E(BOND)=1910.970 E(ANGL)=251.857 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=1108.319 E(ELEC)=-14255.224 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10206.331 grad(E)=31.074 E(BOND)=1876.407 E(ANGL)=241.968 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=1112.462 E(ELEC)=-14246.965 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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 | ------------------------------------------------------------------------------- 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 4869 X-PLOR> vector do (refx=x) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14607 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 466817 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 =-10206.331 grad(E)=31.074 E(BOND)=1876.407 E(ANGL)=241.968 | | E(DIHE)=703.911 E(IMPR)=72.244 E(VDW )=1112.462 E(ELEC)=-14246.965 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=30.389 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10237.237 grad(E)=30.737 E(BOND)=1847.523 E(ANGL)=241.231 | | E(DIHE)=703.877 E(IMPR)=72.014 E(VDW )=1111.720 E(ELEC)=-14247.204 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=30.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10500.181 grad(E)=27.728 E(BOND)=1602.250 E(ANGL)=234.944 | | E(DIHE)=703.581 E(IMPR)=70.062 E(VDW )=1105.070 E(ELEC)=-14249.372 | | E(HARM)=0.040 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=30.117 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11647.367 grad(E)=11.387 E(BOND)=570.502 E(ANGL)=209.469 | | E(DIHE)=701.327 E(IMPR)=60.515 E(VDW )=1046.945 E(ELEC)=-14269.836 | | E(HARM)=3.392 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=27.930 | | 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 466837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11898.871 grad(E)=5.525 E(BOND)=364.058 E(ANGL)=218.083 | | E(DIHE)=700.576 E(IMPR)=59.660 E(VDW )=1011.395 E(ELEC)=-14284.600 | | E(HARM)=4.064 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=25.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-11920.924 grad(E)=6.326 E(BOND)=351.757 E(ANGL)=227.639 | | E(DIHE)=700.274 E(IMPR)=60.156 E(VDW )=998.038 E(ELEC)=-14290.466 | | E(HARM)=4.668 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=24.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-12051.472 grad(E)=4.651 E(BOND)=308.106 E(ANGL)=212.703 | | E(DIHE)=698.811 E(IMPR)=57.529 E(VDW )=956.122 E(ELEC)=-14314.073 | | E(HARM)=5.314 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=21.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-12120.664 grad(E)=6.938 E(BOND)=340.580 E(ANGL)=202.259 | | E(DIHE)=696.878 E(IMPR)=55.908 E(VDW )=903.090 E(ELEC)=-14347.234 | | E(HARM)=7.370 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=17.915 | | 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 466912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12293.764 grad(E)=7.260 E(BOND)=387.031 E(ANGL)=180.838 | | E(DIHE)=692.281 E(IMPR)=58.568 E(VDW )=792.854 E(ELEC)=-14436.146 | | E(HARM)=15.906 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=10.564 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12297.555 grad(E)=6.272 E(BOND)=363.314 E(ANGL)=178.805 | | E(DIHE)=692.784 E(IMPR)=57.715 E(VDW )=805.166 E(ELEC)=-14425.017 | | E(HARM)=14.446 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=11.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12413.885 grad(E)=6.809 E(BOND)=367.277 E(ANGL)=187.045 | | E(DIHE)=690.187 E(IMPR)=63.381 E(VDW )=740.825 E(ELEC)=-14498.916 | | E(HARM)=24.714 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12415.626 grad(E)=6.206 E(BOND)=357.179 E(ANGL)=182.964 | | E(DIHE)=690.426 E(IMPR)=62.549 E(VDW )=747.080 E(ELEC)=-14491.047 | | E(HARM)=23.381 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=7.546 | | 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= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12534.014 grad(E)=4.373 E(BOND)=314.551 E(ANGL)=189.851 | | E(DIHE)=688.217 E(IMPR)=67.247 E(VDW )=708.934 E(ELEC)=-14546.023 | | E(HARM)=33.559 E(CDIH)=3.758 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12534.328 grad(E)=4.594 E(BOND)=317.197 E(ANGL)=191.014 | | E(DIHE)=688.106 E(IMPR)=67.542 E(VDW )=707.029 E(ELEC)=-14548.987 | | E(HARM)=34.185 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=5.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12603.163 grad(E)=4.050 E(BOND)=311.624 E(ANGL)=203.346 | | E(DIHE)=686.310 E(IMPR)=73.938 E(VDW )=675.914 E(ELEC)=-14607.881 | | E(HARM)=45.110 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12603.240 grad(E)=4.189 E(BOND)=313.212 E(ANGL)=204.095 | | E(DIHE)=686.252 E(IMPR)=74.177 E(VDW )=674.924 E(ELEC)=-14609.900 | | E(HARM)=45.529 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=5.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12672.980 grad(E)=3.323 E(BOND)=309.113 E(ANGL)=210.712 | | E(DIHE)=684.860 E(IMPR)=78.873 E(VDW )=649.522 E(ELEC)=-14670.733 | | E(HARM)=57.361 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=4.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12676.224 grad(E)=4.057 E(BOND)=319.384 E(ANGL)=215.159 | | E(DIHE)=684.512 E(IMPR)=80.314 E(VDW )=643.302 E(ELEC)=-14686.997 | | E(HARM)=60.941 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=4.693 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12751.991 grad(E)=3.475 E(BOND)=317.083 E(ANGL)=218.073 | | E(DIHE)=682.474 E(IMPR)=85.204 E(VDW )=618.516 E(ELEC)=-14758.724 | | E(HARM)=78.534 E(CDIH)=2.021 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12753.564 grad(E)=3.995 E(BOND)=324.375 E(ANGL)=220.677 | | E(DIHE)=682.153 E(IMPR)=86.190 E(VDW )=614.865 E(ELEC)=-14770.570 | | E(HARM)=81.841 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=4.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-12817.367 grad(E)=4.318 E(BOND)=327.038 E(ANGL)=230.922 | | E(DIHE)=680.129 E(IMPR)=89.192 E(VDW )=593.995 E(ELEC)=-14851.090 | | E(HARM)=105.099 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=5.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12819.191 grad(E)=3.638 E(BOND)=318.727 E(ANGL)=227.430 | | E(DIHE)=680.395 E(IMPR)=88.609 E(VDW )=596.614 E(ELEC)=-14839.621 | | E(HARM)=101.436 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12876.409 grad(E)=3.291 E(BOND)=310.749 E(ANGL)=225.033 | | E(DIHE)=679.434 E(IMPR)=88.362 E(VDW )=589.082 E(ELEC)=-14895.481 | | E(HARM)=118.531 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12876.580 grad(E)=3.477 E(BOND)=312.504 E(ANGL)=225.495 | | E(DIHE)=679.389 E(IMPR)=88.429 E(VDW )=588.736 E(ELEC)=-14898.688 | | E(HARM)=119.613 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=5.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12926.932 grad(E)=3.707 E(BOND)=310.400 E(ANGL)=213.546 | | E(DIHE)=678.779 E(IMPR)=89.275 E(VDW )=587.527 E(ELEC)=-14951.626 | | E(HARM)=136.475 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=6.522 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12927.084 grad(E)=3.502 E(BOND)=308.580 E(ANGL)=213.596 | | E(DIHE)=678.806 E(IMPR)=89.141 E(VDW )=587.519 E(ELEC)=-14948.873 | | E(HARM)=135.516 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=6.474 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12976.802 grad(E)=3.337 E(BOND)=312.634 E(ANGL)=205.051 | | E(DIHE)=678.507 E(IMPR)=89.719 E(VDW )=585.849 E(ELEC)=-15014.124 | | E(HARM)=156.231 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=7.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12976.802 grad(E)=3.337 E(BOND)=312.637 E(ANGL)=205.051 | | E(DIHE)=678.507 E(IMPR)=89.719 E(VDW )=585.849 E(ELEC)=-15014.129 | | E(HARM)=156.232 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=7.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13013.548 grad(E)=3.641 E(BOND)=322.002 E(ANGL)=199.555 | | E(DIHE)=678.241 E(IMPR)=91.227 E(VDW )=585.966 E(ELEC)=-15078.068 | | E(HARM)=177.743 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=7.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13014.797 grad(E)=3.053 E(BOND)=315.405 E(ANGL)=199.223 | | E(DIHE)=678.268 E(IMPR)=90.876 E(VDW )=585.775 E(ELEC)=-15068.253 | | E(HARM)=174.234 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=7.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13056.325 grad(E)=2.503 E(BOND)=310.342 E(ANGL)=194.922 | | E(DIHE)=677.806 E(IMPR)=89.736 E(VDW )=587.982 E(ELEC)=-15115.632 | | E(HARM)=188.700 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=8.288 | | 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= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-13059.687 grad(E)=3.227 E(BOND)=317.158 E(ANGL)=195.752 | | E(DIHE)=677.644 E(IMPR)=89.496 E(VDW )=589.179 E(ELEC)=-15133.514 | | E(HARM)=194.581 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=8.506 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13098.745 grad(E)=3.323 E(BOND)=324.469 E(ANGL)=196.468 | | E(DIHE)=676.989 E(IMPR)=88.383 E(VDW )=594.232 E(ELEC)=-15205.605 | | E(HARM)=215.495 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=9.236 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-13099.404 grad(E)=2.918 E(BOND)=320.065 E(ANGL)=195.237 | | E(DIHE)=677.057 E(IMPR)=88.441 E(VDW )=593.524 E(ELEC)=-15197.367 | | E(HARM)=212.944 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=9.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13134.756 grad(E)=2.572 E(BOND)=313.267 E(ANGL)=193.749 | | E(DIHE)=676.638 E(IMPR)=86.149 E(VDW )=599.854 E(ELEC)=-15241.158 | | E(HARM)=225.504 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=9.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13135.022 grad(E)=2.805 E(BOND)=314.896 E(ANGL)=194.167 | | E(DIHE)=676.603 E(IMPR)=85.991 E(VDW )=600.528 E(ELEC)=-15245.305 | | E(HARM)=226.786 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=9.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13168.089 grad(E)=2.953 E(BOND)=316.212 E(ANGL)=192.743 | | E(DIHE)=676.088 E(IMPR)=82.874 E(VDW )=609.206 E(ELEC)=-15294.226 | | E(HARM)=237.404 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=9.960 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13168.095 grad(E)=2.992 E(BOND)=316.540 E(ANGL)=192.811 | | E(DIHE)=676.082 E(IMPR)=82.842 E(VDW )=609.334 E(ELEC)=-15294.881 | | E(HARM)=237.560 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=9.966 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13204.173 grad(E)=2.508 E(BOND)=314.864 E(ANGL)=196.041 | | E(DIHE)=675.277 E(IMPR)=82.372 E(VDW )=617.781 E(ELEC)=-15352.424 | | E(HARM)=249.907 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=10.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13204.417 grad(E)=2.716 E(BOND)=316.816 E(ANGL)=196.914 | | E(DIHE)=675.211 E(IMPR)=82.422 E(VDW )=618.614 E(ELEC)=-15357.592 | | E(HARM)=251.120 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=10.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14607 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13455.538 grad(E)=2.768 E(BOND)=316.816 E(ANGL)=196.914 | | E(DIHE)=675.211 E(IMPR)=82.422 E(VDW )=618.614 E(ELEC)=-15357.592 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=10.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13464.073 grad(E)=2.044 E(BOND)=311.173 E(ANGL)=194.117 | | E(DIHE)=675.100 E(IMPR)=82.323 E(VDW )=618.242 E(ELEC)=-15356.991 | | E(HARM)=0.006 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=10.156 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13472.638 grad(E)=2.013 E(BOND)=307.996 E(ANGL)=188.813 | | E(DIHE)=674.840 E(IMPR)=82.106 E(VDW )=617.369 E(ELEC)=-15355.544 | | E(HARM)=0.073 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=10.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13487.419 grad(E)=1.573 E(BOND)=305.341 E(ANGL)=185.233 | | E(DIHE)=674.524 E(IMPR)=82.710 E(VDW )=616.237 E(ELEC)=-15362.918 | | E(HARM)=0.172 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=9.780 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13497.187 grad(E)=2.517 E(BOND)=312.923 E(ANGL)=181.767 | | E(DIHE)=673.993 E(IMPR)=83.881 E(VDW )=614.499 E(ELEC)=-15375.549 | | E(HARM)=0.547 E(CDIH)=1.365 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13525.439 grad(E)=2.214 E(BOND)=318.740 E(ANGL)=181.773 | | E(DIHE)=673.017 E(IMPR)=85.153 E(VDW )=611.115 E(ELEC)=-15406.932 | | E(HARM)=1.700 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=8.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13526.046 grad(E)=2.551 E(BOND)=322.503 E(ANGL)=182.871 | | E(DIHE)=672.856 E(IMPR)=85.442 E(VDW )=610.629 E(ELEC)=-15412.265 | | E(HARM)=1.980 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=8.491 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13551.852 grad(E)=2.643 E(BOND)=319.918 E(ANGL)=187.579 | | E(DIHE)=671.771 E(IMPR)=88.742 E(VDW )=607.559 E(ELEC)=-15441.116 | | E(HARM)=4.588 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=7.693 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13552.147 grad(E)=2.376 E(BOND)=318.265 E(ANGL)=186.455 | | E(DIHE)=671.871 E(IMPR)=88.377 E(VDW )=607.795 E(ELEC)=-15438.346 | | E(HARM)=4.275 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=7.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13577.669 grad(E)=1.908 E(BOND)=314.748 E(ANGL)=195.448 | | E(DIHE)=670.931 E(IMPR)=90.697 E(VDW )=607.515 E(ELEC)=-15472.768 | | E(HARM)=7.135 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=7.271 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13578.135 grad(E)=2.170 E(BOND)=316.710 E(ANGL)=197.545 | | E(DIHE)=670.789 E(IMPR)=91.101 E(VDW )=607.553 E(ELEC)=-15478.095 | | E(HARM)=7.671 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=7.210 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13596.693 grad(E)=2.511 E(BOND)=320.614 E(ANGL)=207.928 | | E(DIHE)=669.779 E(IMPR)=92.944 E(VDW )=609.799 E(ELEC)=-15517.246 | | E(HARM)=11.372 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=6.814 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13597.067 grad(E)=2.188 E(BOND)=317.980 E(ANGL)=206.284 | | E(DIHE)=669.901 E(IMPR)=92.703 E(VDW )=609.485 E(ELEC)=-15512.416 | | E(HARM)=10.856 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=6.857 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13621.727 grad(E)=1.881 E(BOND)=314.732 E(ANGL)=208.709 | | E(DIHE)=669.310 E(IMPR)=92.477 E(VDW )=612.856 E(ELEC)=-15542.488 | | E(HARM)=14.688 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13624.232 grad(E)=2.508 E(BOND)=319.357 E(ANGL)=211.395 | | E(DIHE)=669.062 E(IMPR)=92.434 E(VDW )=614.467 E(ELEC)=-15555.656 | | E(HARM)=16.664 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13654.817 grad(E)=2.609 E(BOND)=325.287 E(ANGL)=217.234 | | E(DIHE)=668.596 E(IMPR)=91.708 E(VDW )=622.319 E(ELEC)=-15611.825 | | E(HARM)=24.068 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=6.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13655.297 grad(E)=2.960 E(BOND)=328.931 E(ANGL)=218.838 | | E(DIHE)=668.536 E(IMPR)=91.647 E(VDW )=623.507 E(ELEC)=-15619.869 | | E(HARM)=25.293 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=6.169 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13695.867 grad(E)=2.355 E(BOND)=327.369 E(ANGL)=221.996 | | E(DIHE)=668.097 E(IMPR)=90.286 E(VDW )=635.754 E(ELEC)=-15683.934 | | E(HARM)=36.228 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=6.270 | | 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= 0.0002 ----------------------- | Etotal =-13699.955 grad(E)=3.105 E(BOND)=336.113 E(ANGL)=226.189 | | E(DIHE)=667.947 E(IMPR)=89.924 E(VDW )=641.440 E(ELEC)=-15712.163 | | E(HARM)=41.860 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=6.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13731.315 grad(E)=3.914 E(BOND)=344.319 E(ANGL)=227.239 | | E(DIHE)=667.499 E(IMPR)=87.964 E(VDW )=663.080 E(ELEC)=-15793.774 | | E(HARM)=63.192 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=7.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13734.425 grad(E)=2.954 E(BOND)=334.465 E(ANGL)=225.473 | | E(DIHE)=667.586 E(IMPR)=88.300 E(VDW )=657.872 E(ELEC)=-15774.787 | | E(HARM)=57.761 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=6.974 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13770.571 grad(E)=2.527 E(BOND)=334.475 E(ANGL)=222.669 | | E(DIHE)=667.111 E(IMPR)=86.829 E(VDW )=672.853 E(ELEC)=-15837.612 | | E(HARM)=73.740 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=7.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13771.574 grad(E)=2.950 E(BOND)=339.153 E(ANGL)=223.070 | | E(DIHE)=667.026 E(IMPR)=86.589 E(VDW )=675.941 E(ELEC)=-15850.109 | | E(HARM)=77.206 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=7.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13807.711 grad(E)=2.941 E(BOND)=343.339 E(ANGL)=217.253 | | E(DIHE)=666.093 E(IMPR)=84.512 E(VDW )=693.995 E(ELEC)=-15921.900 | | E(HARM)=98.594 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=8.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13807.717 grad(E)=2.905 E(BOND)=342.929 E(ANGL)=217.249 | | E(DIHE)=666.104 E(IMPR)=84.534 E(VDW )=693.753 E(ELEC)=-15920.972 | | E(HARM)=98.297 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=8.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13839.929 grad(E)=2.738 E(BOND)=337.300 E(ANGL)=209.084 | | E(DIHE)=665.232 E(IMPR)=83.480 E(VDW )=711.017 E(ELEC)=-15977.274 | | E(HARM)=120.235 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=9.479 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13840.137 grad(E)=2.533 E(BOND)=335.885 E(ANGL)=209.130 | | E(DIHE)=665.291 E(IMPR)=83.538 E(VDW )=709.682 E(ELEC)=-15973.067 | | E(HARM)=118.496 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=9.399 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13866.073 grad(E)=2.258 E(BOND)=331.212 E(ANGL)=209.849 | | E(DIHE)=664.516 E(IMPR)=82.828 E(VDW )=720.379 E(ELEC)=-16020.251 | | E(HARM)=133.544 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=9.907 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13866.245 grad(E)=2.435 E(BOND)=332.311 E(ANGL)=210.353 | | E(DIHE)=664.451 E(IMPR)=82.790 E(VDW )=721.364 E(ELEC)=-16024.440 | | E(HARM)=134.947 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=9.960 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13887.929 grad(E)=2.505 E(BOND)=330.164 E(ANGL)=210.550 | | E(DIHE)=663.209 E(IMPR)=82.757 E(VDW )=730.876 E(ELEC)=-16067.327 | | E(HARM)=150.094 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=10.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13888.145 grad(E)=2.285 E(BOND)=328.777 E(ANGL)=210.131 | | E(DIHE)=663.318 E(IMPR)=82.727 E(VDW )=729.982 E(ELEC)=-16063.447 | | E(HARM)=148.665 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=10.378 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13907.501 grad(E)=2.049 E(BOND)=328.432 E(ANGL)=208.195 | | E(DIHE)=662.162 E(IMPR)=83.370 E(VDW )=735.636 E(ELEC)=-16097.639 | | E(HARM)=160.151 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=10.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13907.510 grad(E)=2.090 E(BOND)=328.747 E(ANGL)=208.222 | | E(DIHE)=662.136 E(IMPR)=83.390 E(VDW )=735.770 E(ELEC)=-16098.408 | | E(HARM)=160.420 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=10.579 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13925.065 grad(E)=1.889 E(BOND)=332.305 E(ANGL)=209.759 | | E(DIHE)=660.974 E(IMPR)=84.615 E(VDW )=738.835 E(ELEC)=-16132.924 | | E(HARM)=169.183 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=10.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13925.244 grad(E)=2.066 E(BOND)=333.981 E(ANGL)=210.297 | | E(DIHE)=660.846 E(IMPR)=84.775 E(VDW )=739.209 E(ELEC)=-16136.794 | | E(HARM)=170.207 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=10.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13942.618 grad(E)=2.211 E(BOND)=336.316 E(ANGL)=212.405 | | E(DIHE)=659.311 E(IMPR)=86.983 E(VDW )=738.943 E(ELEC)=-16167.829 | | E(HARM)=178.865 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=10.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13942.628 grad(E)=2.163 E(BOND)=335.968 E(ANGL)=212.278 | | E(DIHE)=659.345 E(IMPR)=86.928 E(VDW )=738.941 E(ELEC)=-16167.122 | | E(HARM)=178.659 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=10.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13961.854 grad(E)=1.929 E(BOND)=338.375 E(ANGL)=218.192 | | E(DIHE)=658.061 E(IMPR)=88.544 E(VDW )=735.858 E(ELEC)=-16198.920 | | E(HARM)=186.063 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=10.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13962.083 grad(E)=2.128 E(BOND)=340.198 E(ANGL)=219.344 | | E(DIHE)=657.908 E(IMPR)=88.763 E(VDW )=735.534 E(ELEC)=-16202.816 | | E(HARM)=187.024 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=10.109 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13980.865 grad(E)=2.207 E(BOND)=340.430 E(ANGL)=229.074 | | E(DIHE)=656.672 E(IMPR)=90.234 E(VDW )=731.523 E(ELEC)=-16234.961 | | E(HARM)=194.220 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=9.943 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71533 18.73562 -8.87087 velocity [A/ps] : 0.00905 -0.01566 -0.00979 ang. mom. [amu A/ps] : -3319.51265 22775.44664 39075.99942 kin. ener. [Kcal/mol] : 0.12301 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71533 18.73562 -8.87087 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12733.017 E(kin)=1442.068 temperature=99.361 | | Etotal =-14175.085 grad(E)=2.297 E(BOND)=340.430 E(ANGL)=229.074 | | E(DIHE)=656.672 E(IMPR)=90.234 E(VDW )=731.523 E(ELEC)=-16234.961 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=9.943 | | 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 468312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11438.801 E(kin)=1295.684 temperature=89.275 | | Etotal =-12734.485 grad(E)=16.127 E(BOND)=761.522 E(ANGL)=535.917 | | E(DIHE)=653.372 E(IMPR)=109.283 E(VDW )=695.565 E(ELEC)=-15972.210 | | E(HARM)=467.095 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=11.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11921.807 E(kin)=1242.719 temperature=85.625 | | Etotal =-13164.526 grad(E)=13.414 E(BOND)=608.280 E(ANGL)=445.541 | | E(DIHE)=655.916 E(IMPR)=100.212 E(VDW )=740.453 E(ELEC)=-16089.942 | | E(HARM)=361.346 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=10.862 | | 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)=409.516 E(kin)=143.769 temperature=9.906 | | Etotal =332.556 grad(E)=2.274 E(BOND)=75.522 E(ANGL)=69.736 | | E(DIHE)=1.945 E(IMPR)=5.199 E(VDW )=34.660 E(ELEC)=100.841 | | E(HARM)=162.768 E(CDIH)=0.716 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 | ------------------------------------------------------------------------------- NBONDS: found 468790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11609.248 E(kin)=1457.011 temperature=100.390 | | Etotal =-13066.259 grad(E)=15.427 E(BOND)=602.357 E(ANGL)=534.990 | | E(DIHE)=649.088 E(IMPR)=120.734 E(VDW )=804.341 E(ELEC)=-16245.241 | | E(HARM)=452.226 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=10.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11509.342 E(kin)=1485.324 temperature=102.341 | | Etotal =-12994.666 grad(E)=14.568 E(BOND)=642.400 E(ANGL)=510.200 | | E(DIHE)=650.825 E(IMPR)=119.478 E(VDW )=757.417 E(ELEC)=-16163.246 | | E(HARM)=472.887 E(CDIH)=3.435 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.054 E(kin)=95.930 temperature=6.610 | | Etotal =108.290 grad(E)=1.485 E(BOND)=66.005 E(ANGL)=51.055 | | E(DIHE)=1.192 E(IMPR)=2.878 E(VDW )=29.045 E(ELEC)=85.904 | | E(HARM)=16.561 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=0.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11715.574 E(kin)=1364.021 temperature=93.983 | | Etotal =-13079.596 grad(E)=13.991 E(BOND)=625.340 E(ANGL)=477.871 | | E(DIHE)=653.370 E(IMPR)=109.845 E(VDW )=748.935 E(ELEC)=-16126.594 | | E(HARM)=417.117 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=11.400 | | 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 100 steps ----------------------- | E(kin)+E(total)=357.708 E(kin)=172.193 temperature=11.864 | | Etotal =261.483 grad(E)=2.005 E(BOND)=72.946 E(ANGL)=69.138 | | E(DIHE)=3.013 E(IMPR)=10.509 E(VDW )=33.082 E(ELEC)=100.586 | | E(HARM)=128.430 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=1.127 | | 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 468864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11587.320 E(kin)=1531.705 temperature=105.537 | | Etotal =-13119.025 grad(E)=13.407 E(BOND)=611.524 E(ANGL)=461.043 | | E(DIHE)=657.859 E(IMPR)=118.426 E(VDW )=720.787 E(ELEC)=-16154.203 | | E(HARM)=450.776 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=11.725 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11604.065 E(kin)=1449.835 temperature=99.896 | | Etotal =-13053.900 grad(E)=14.238 E(BOND)=629.440 E(ANGL)=496.047 | | E(DIHE)=653.374 E(IMPR)=118.029 E(VDW )=741.382 E(ELEC)=-16155.512 | | E(HARM)=447.554 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=11.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.613 E(kin)=81.441 temperature=5.611 | | Etotal =78.409 grad(E)=1.251 E(BOND)=58.397 E(ANGL)=36.202 | | E(DIHE)=2.038 E(IMPR)=1.339 E(VDW )=27.270 E(ELEC)=34.542 | | E(HARM)=8.446 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=0.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11678.404 E(kin)=1392.626 temperature=95.954 | | Etotal =-13071.030 grad(E)=14.073 E(BOND)=626.707 E(ANGL)=483.930 | | E(DIHE)=653.372 E(IMPR)=112.573 E(VDW )=746.417 E(ELEC)=-16136.233 | | E(HARM)=427.263 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=11.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=296.864 E(kin)=153.669 temperature=10.588 | | Etotal =218.582 grad(E)=1.793 E(BOND)=68.468 E(ANGL)=60.803 | | E(DIHE)=2.727 E(IMPR)=9.440 E(VDW )=31.467 E(ELEC)=85.607 | | E(HARM)=105.952 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=0.997 | | 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 468847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11687.706 E(kin)=1387.717 temperature=95.616 | | Etotal =-13075.423 grad(E)=14.735 E(BOND)=663.739 E(ANGL)=492.147 | | E(DIHE)=664.407 E(IMPR)=107.467 E(VDW )=768.129 E(ELEC)=-16215.011 | | E(HARM)=427.713 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=12.106 | | 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)=-11647.475 E(kin)=1466.309 temperature=101.031 | | Etotal =-13113.784 grad(E)=14.160 E(BOND)=618.939 E(ANGL)=478.637 | | E(DIHE)=662.083 E(IMPR)=114.679 E(VDW )=736.115 E(ELEC)=-16173.129 | | E(HARM)=434.350 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=11.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.663 E(kin)=58.643 temperature=4.041 | | Etotal =56.795 grad(E)=0.767 E(BOND)=45.719 E(ANGL)=22.916 | | E(DIHE)=1.543 E(IMPR)=3.788 E(VDW )=17.785 E(ELEC)=22.955 | | E(HARM)=8.004 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=1.408 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11670.672 E(kin)=1411.047 temperature=97.223 | | Etotal =-13081.719 grad(E)=14.095 E(BOND)=624.765 E(ANGL)=482.606 | | E(DIHE)=655.550 E(IMPR)=113.100 E(VDW )=743.842 E(ELEC)=-16145.457 | | E(HARM)=429.034 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=11.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=257.712 E(kin)=139.959 temperature=9.643 | | Etotal =192.309 grad(E)=1.600 E(BOND)=63.638 E(ANGL)=53.938 | | E(DIHE)=4.517 E(IMPR)=8.441 E(VDW )=29.010 E(ELEC)=76.703 | | E(HARM)=91.895 E(CDIH)=0.834 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] : 21.71595 18.73791 -8.87184 velocity [A/ps] : -0.01236 -0.00874 0.00943 ang. mom. [amu A/ps] : 153067.35581 -11709.86481 -10966.66536 kin. ener. [Kcal/mol] : 0.09257 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71595 18.73791 -8.87184 velocity [A/ps] : 0.03386 0.01712 0.00996 ang. mom. [amu A/ps] : -65594.41249 29150.63921 132823.83099 kin. ener. [Kcal/mol] : 0.44766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71595 18.73791 -8.87184 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10615.239 E(kin)=2887.898 temperature=198.981 | | Etotal =-13503.137 grad(E)=14.484 E(BOND)=663.739 E(ANGL)=492.147 | | E(DIHE)=664.407 E(IMPR)=107.467 E(VDW )=768.129 E(ELEC)=-16215.011 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=12.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8673.897 E(kin)=2745.132 temperature=189.144 | | Etotal =-11419.029 grad(E)=23.857 E(BOND)=1277.868 E(ANGL)=888.038 | | E(DIHE)=660.138 E(IMPR)=132.303 E(VDW )=691.518 E(ELEC)=-15958.511 | | E(HARM)=864.453 E(CDIH)=8.618 E(NCS )=0.000 E(NOE )=16.546 | | 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)=-9420.727 E(kin)=2586.872 temperature=178.240 | | Etotal =-12007.599 grad(E)=21.490 E(BOND)=1063.542 E(ANGL)=770.687 | | E(DIHE)=661.568 E(IMPR)=118.863 E(VDW )=778.048 E(ELEC)=-16108.741 | | E(HARM)=686.960 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=16.802 | | 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)=624.124 E(kin)=189.788 temperature=13.077 | | Etotal =512.448 grad(E)=1.870 E(BOND)=108.338 E(ANGL)=87.912 | | E(DIHE)=2.395 E(IMPR)=8.644 E(VDW )=55.718 E(ELEC)=105.139 | | E(HARM)=302.312 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=1.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8765.092 E(kin)=2901.941 temperature=199.948 | | Etotal =-11667.033 grad(E)=23.648 E(BOND)=1132.059 E(ANGL)=890.986 | | E(DIHE)=649.704 E(IMPR)=138.809 E(VDW )=884.027 E(ELEC)=-16162.098 | | E(HARM)=773.439 E(CDIH)=10.547 E(NCS )=0.000 E(NOE )=15.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8684.389 E(kin)=2922.755 temperature=201.383 | | Etotal =-11607.144 grad(E)=23.015 E(BOND)=1157.820 E(ANGL)=854.207 | | E(DIHE)=654.649 E(IMPR)=137.128 E(VDW )=765.377 E(ELEC)=-15998.600 | | E(HARM)=802.087 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=13.802 | | 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)=37.690 E(kin)=102.398 temperature=7.055 | | Etotal =109.366 grad(E)=1.026 E(BOND)=74.957 E(ANGL)=55.444 | | E(DIHE)=3.462 E(IMPR)=2.051 E(VDW )=59.913 E(ELEC)=84.344 | | E(HARM)=17.863 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=2.120 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9052.558 E(kin)=2754.813 temperature=189.811 | | Etotal =-11807.372 grad(E)=22.253 E(BOND)=1110.681 E(ANGL)=812.447 | | E(DIHE)=658.108 E(IMPR)=127.995 E(VDW )=771.713 E(ELEC)=-16053.670 | | E(HARM)=744.523 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=15.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=575.347 E(kin)=226.841 temperature=15.630 | | Etotal =421.157 grad(E)=1.690 E(BOND)=104.403 E(ANGL)=84.529 | | E(DIHE)=4.564 E(IMPR)=11.084 E(VDW )=58.199 E(ELEC)=110.076 | | E(HARM)=221.742 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=2.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8734.137 E(kin)=2906.639 temperature=200.272 | | Etotal =-11640.776 grad(E)=22.712 E(BOND)=1121.800 E(ANGL)=795.448 | | E(DIHE)=657.469 E(IMPR)=128.617 E(VDW )=768.165 E(ELEC)=-15935.391 | | E(HARM)=808.251 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=11.664 | | 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)=-8766.161 E(kin)=2896.879 temperature=199.600 | | Etotal =-11663.039 grad(E)=22.839 E(BOND)=1144.603 E(ANGL)=827.994 | | E(DIHE)=650.353 E(IMPR)=126.540 E(VDW )=806.618 E(ELEC)=-16015.555 | | E(HARM)=774.203 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=16.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.420 E(kin)=81.172 temperature=5.593 | | Etotal =80.952 grad(E)=0.843 E(BOND)=60.495 E(ANGL)=41.146 | | E(DIHE)=3.471 E(IMPR)=3.260 E(VDW )=47.305 E(ELEC)=66.309 | | E(HARM)=14.669 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8957.092 E(kin)=2802.169 temperature=193.074 | | Etotal =-11759.261 grad(E)=22.448 E(BOND)=1121.988 E(ANGL)=817.629 | | E(DIHE)=655.523 E(IMPR)=127.510 E(VDW )=783.348 E(ELEC)=-16040.965 | | E(HARM)=754.417 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=15.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=488.888 E(kin)=202.449 temperature=13.949 | | Etotal =353.641 grad(E)=1.489 E(BOND)=93.500 E(ANGL)=73.359 | | E(DIHE)=5.592 E(IMPR)=9.269 E(VDW )=57.226 E(ELEC)=99.329 | | E(HARM)=181.789 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8815.658 E(kin)=2992.849 temperature=206.212 | | Etotal =-11808.507 grad(E)=21.727 E(BOND)=1105.896 E(ANGL)=771.628 | | E(DIHE)=653.890 E(IMPR)=122.446 E(VDW )=790.708 E(ELEC)=-15999.283 | | E(HARM)=724.889 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=15.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8752.355 E(kin)=2918.403 temperature=201.083 | | Etotal =-11670.758 grad(E)=22.874 E(BOND)=1143.261 E(ANGL)=819.580 | | E(DIHE)=655.792 E(IMPR)=126.262 E(VDW )=767.803 E(ELEC)=-15982.416 | | E(HARM)=780.894 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=12.189 | | 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)=29.258 E(kin)=60.519 temperature=4.170 | | Etotal =70.225 grad(E)=0.673 E(BOND)=55.593 E(ANGL)=29.938 | | E(DIHE)=1.399 E(IMPR)=2.903 E(VDW )=16.434 E(ELEC)=28.860 | | E(HARM)=35.986 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=1.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8905.908 E(kin)=2831.227 temperature=195.076 | | Etotal =-11737.135 grad(E)=22.555 E(BOND)=1127.306 E(ANGL)=818.117 | | E(DIHE)=655.590 E(IMPR)=127.198 E(VDW )=779.462 E(ELEC)=-16026.328 | | E(HARM)=761.036 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=14.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=432.819 E(kin)=184.900 temperature=12.740 | | Etotal =310.642 grad(E)=1.346 E(BOND)=86.106 E(ANGL)=65.276 | | E(DIHE)=4.894 E(IMPR)=8.176 E(VDW )=50.684 E(ELEC)=90.834 | | E(HARM)=158.873 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=3.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71610 18.73839 -8.87344 velocity [A/ps] : 0.00399 0.00401 -0.00827 ang. mom. [amu A/ps] : -42422.23917 -22841.87561 186789.79224 kin. ener. [Kcal/mol] : 0.02921 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71610 18.73839 -8.87344 velocity [A/ps] : -0.02300 0.02337 -0.02611 ang. mom. [amu A/ps] : 158913.50620 -17613.84511 177538.15420 kin. ener. [Kcal/mol] : 0.51108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71610 18.73839 -8.87344 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8038.507 E(kin)=4494.889 temperature=309.705 | | Etotal =-12533.396 grad(E)=21.319 E(BOND)=1105.896 E(ANGL)=771.628 | | E(DIHE)=653.890 E(IMPR)=122.446 E(VDW )=790.708 E(ELEC)=-15999.283 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=15.440 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5749.321 E(kin)=4170.499 temperature=287.354 | | Etotal =-9919.820 grad(E)=29.596 E(BOND)=1785.423 E(ANGL)=1189.256 | | E(DIHE)=656.136 E(IMPR)=152.329 E(VDW )=694.480 E(ELEC)=-15645.837 | | E(HARM)=1220.149 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=21.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6703.390 E(kin)=3976.715 temperature=274.002 | | Etotal =-10680.105 grad(E)=27.320 E(BOND)=1519.455 E(ANGL)=1083.339 | | E(DIHE)=650.639 E(IMPR)=135.829 E(VDW )=782.731 E(ELEC)=-15831.914 | | E(HARM)=954.461 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=19.241 | | 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)=763.587 E(kin)=210.615 temperature=14.512 | | Etotal =670.379 grad(E)=1.781 E(BOND)=134.817 E(ANGL)=106.961 | | E(DIHE)=2.100 E(IMPR)=11.535 E(VDW )=77.019 E(ELEC)=136.004 | | E(HARM)=411.224 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=2.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5756.345 E(kin)=4342.565 temperature=299.210 | | Etotal =-10098.910 grad(E)=29.702 E(BOND)=1627.318 E(ANGL)=1260.076 | | E(DIHE)=653.588 E(IMPR)=135.900 E(VDW )=899.527 E(ELEC)=-15841.338 | | E(HARM)=1138.378 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=20.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5767.687 E(kin)=4360.637 temperature=300.455 | | Etotal =-10128.324 grad(E)=28.927 E(BOND)=1654.058 E(ANGL)=1181.101 | | E(DIHE)=647.311 E(IMPR)=146.949 E(VDW )=761.885 E(ELEC)=-15690.212 | | E(HARM)=1142.708 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=19.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.312 E(kin)=100.312 temperature=6.912 | | Etotal =98.754 grad(E)=0.828 E(BOND)=69.544 E(ANGL)=58.182 | | E(DIHE)=6.153 E(IMPR)=7.274 E(VDW )=72.151 E(ELEC)=74.102 | | E(HARM)=20.248 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=1.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6235.539 E(kin)=4168.676 temperature=287.228 | | Etotal =-10404.214 grad(E)=28.123 E(BOND)=1586.756 E(ANGL)=1132.220 | | E(DIHE)=648.975 E(IMPR)=141.389 E(VDW )=772.308 E(ELEC)=-15761.063 | | E(HARM)=1048.585 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=19.405 | | 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)=714.757 E(kin)=253.100 temperature=17.439 | | Etotal =552.898 grad(E)=1.604 E(BOND)=126.631 E(ANGL)=99.006 | | E(DIHE)=4.890 E(IMPR)=11.131 E(VDW )=75.349 E(ELEC)=130.438 | | E(HARM)=305.968 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=2.010 | | 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 469449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5775.162 E(kin)=4329.390 temperature=298.302 | | Etotal =-10104.552 grad(E)=28.948 E(BOND)=1672.871 E(ANGL)=1123.227 | | E(DIHE)=663.756 E(IMPR)=141.879 E(VDW )=753.661 E(ELEC)=-15623.748 | | E(HARM)=1138.714 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=19.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5790.013 E(kin)=4356.029 temperature=300.137 | | Etotal =-10146.043 grad(E)=28.827 E(BOND)=1642.955 E(ANGL)=1173.999 | | E(DIHE)=656.493 E(IMPR)=134.749 E(VDW )=787.598 E(ELEC)=-15668.376 | | E(HARM)=1102.234 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=17.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.473 E(kin)=84.080 temperature=5.793 | | Etotal =83.113 grad(E)=0.778 E(BOND)=67.339 E(ANGL)=51.516 | | E(DIHE)=7.936 E(IMPR)=4.732 E(VDW )=54.384 E(ELEC)=88.542 | | E(HARM)=21.911 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=1.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6087.030 E(kin)=4231.127 temperature=291.531 | | Etotal =-10318.157 grad(E)=28.358 E(BOND)=1605.489 E(ANGL)=1146.147 | | E(DIHE)=651.481 E(IMPR)=139.176 E(VDW )=777.405 E(ELEC)=-15730.168 | | E(HARM)=1066.468 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=18.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=620.320 E(kin)=229.920 temperature=15.842 | | Etotal =470.012 grad(E)=1.424 E(BOND)=113.594 E(ANGL)=88.359 | | E(DIHE)=7.035 E(IMPR)=9.993 E(VDW )=69.446 E(ELEC)=125.956 | | E(HARM)=251.418 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=2.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5883.300 E(kin)=4478.740 temperature=308.592 | | Etotal =-10362.041 grad(E)=27.791 E(BOND)=1567.702 E(ANGL)=1127.832 | | E(DIHE)=666.429 E(IMPR)=135.192 E(VDW )=785.860 E(ELEC)=-15687.352 | | E(HARM)=1019.797 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=17.085 | | 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)=-5810.806 E(kin)=4375.874 temperature=301.505 | | Etotal =-10186.680 grad(E)=28.733 E(BOND)=1641.259 E(ANGL)=1155.213 | | E(DIHE)=668.541 E(IMPR)=139.632 E(VDW )=786.745 E(ELEC)=-15709.768 | | E(HARM)=1106.239 E(CDIH)=7.442 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.968 E(kin)=70.445 temperature=4.854 | | Etotal =80.505 grad(E)=0.691 E(BOND)=57.326 E(ANGL)=39.386 | | E(DIHE)=3.876 E(IMPR)=2.281 E(VDW )=12.690 E(ELEC)=42.364 | | E(HARM)=44.796 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6017.974 E(kin)=4267.314 temperature=294.025 | | Etotal =-10285.288 grad(E)=28.452 E(BOND)=1614.432 E(ANGL)=1148.413 | | E(DIHE)=655.746 E(IMPR)=139.290 E(VDW )=779.740 E(ELEC)=-15725.068 | | E(HARM)=1076.411 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=18.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=550.571 E(kin)=211.699 temperature=14.586 | | Etotal =412.971 grad(E)=1.291 E(BOND)=103.630 E(ANGL)=79.112 | | E(DIHE)=9.770 E(IMPR)=8.731 E(VDW )=60.611 E(ELEC)=111.469 | | E(HARM)=219.559 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=2.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71923 18.73726 -8.87472 velocity [A/ps] : 0.01189 0.04372 0.01375 ang. mom. [amu A/ps] : 216460.07734 85581.77641 -45297.98473 kin. ener. [Kcal/mol] : 0.65230 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71923 18.73726 -8.87472 velocity [A/ps] : 0.03996 -0.00497 0.03423 ang. mom. [amu A/ps] : -13586.40126-110132.44469-104142.57356 kin. ener. [Kcal/mol] : 0.81247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71923 18.73726 -8.87472 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5646.882 E(kin)=5734.955 temperature=395.148 | | Etotal =-11381.837 grad(E)=27.344 E(BOND)=1567.702 E(ANGL)=1127.832 | | E(DIHE)=666.429 E(IMPR)=135.192 E(VDW )=785.860 E(ELEC)=-15687.352 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=17.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2761.963 E(kin)=5633.837 temperature=388.180 | | Etotal =-8395.800 grad(E)=34.112 E(BOND)=2171.612 E(ANGL)=1548.816 | | E(DIHE)=661.118 E(IMPR)=170.242 E(VDW )=627.855 E(ELEC)=-15208.515 | | E(HARM)=1600.313 E(CDIH)=6.872 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3963.590 E(kin)=5332.394 temperature=367.411 | | Etotal =-9295.984 grad(E)=32.143 E(BOND)=1965.977 E(ANGL)=1414.022 | | E(DIHE)=667.509 E(IMPR)=148.944 E(VDW )=774.333 E(ELEC)=-15494.969 | | E(HARM)=1197.823 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=21.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=954.552 E(kin)=235.753 temperature=16.244 | | Etotal =832.430 grad(E)=1.658 E(BOND)=143.577 E(ANGL)=104.507 | | E(DIHE)=4.897 E(IMPR)=8.647 E(VDW )=82.666 E(ELEC)=176.854 | | E(HARM)=525.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=2.439 | | 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 469495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2779.443 E(kin)=5757.956 temperature=396.732 | | Etotal =-8537.398 grad(E)=34.836 E(BOND)=2171.463 E(ANGL)=1699.105 | | E(DIHE)=656.128 E(IMPR)=155.124 E(VDW )=817.439 E(ELEC)=-15453.446 | | E(HARM)=1383.990 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=20.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2753.650 E(kin)=5813.594 temperature=400.566 | | Etotal =-8567.244 grad(E)=33.905 E(BOND)=2143.131 E(ANGL)=1557.708 | | E(DIHE)=661.367 E(IMPR)=161.178 E(VDW )=710.830 E(ELEC)=-15270.754 | | E(HARM)=1438.247 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=21.338 | | 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)=21.633 E(kin)=83.682 temperature=5.766 | | Etotal =84.871 grad(E)=0.702 E(BOND)=62.699 E(ANGL)=68.033 | | E(DIHE)=4.052 E(IMPR)=4.698 E(VDW )=62.586 E(ELEC)=71.853 | | E(HARM)=48.750 E(CDIH)=3.021 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)=-3358.620 E(kin)=5572.994 temperature=383.988 | | Etotal =-8931.614 grad(E)=33.024 E(BOND)=2054.554 E(ANGL)=1485.865 | | E(DIHE)=664.438 E(IMPR)=155.061 E(VDW )=742.582 E(ELEC)=-15382.862 | | E(HARM)=1318.035 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=21.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=906.536 E(kin)=298.629 temperature=20.576 | | Etotal =694.865 grad(E)=1.548 E(BOND)=141.841 E(ANGL)=113.739 | | E(DIHE)=5.443 E(IMPR)=9.265 E(VDW )=79.897 E(ELEC)=175.466 | | E(HARM)=391.729 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=2.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2855.631 E(kin)=5739.471 temperature=395.459 | | Etotal =-8595.102 grad(E)=33.938 E(BOND)=2179.360 E(ANGL)=1522.275 | | E(DIHE)=658.499 E(IMPR)=157.758 E(VDW )=736.971 E(ELEC)=-15309.691 | | E(HARM)=1431.526 E(CDIH)=10.059 E(NCS )=0.000 E(NOE )=18.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.390 E(kin)=5815.459 temperature=400.694 | | Etotal =-8673.849 grad(E)=33.725 E(BOND)=2120.660 E(ANGL)=1534.096 | | E(DIHE)=659.049 E(IMPR)=149.999 E(VDW )=779.009 E(ELEC)=-15328.495 | | E(HARM)=1380.048 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=22.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.520 E(kin)=76.865 temperature=5.296 | | Etotal =76.251 grad(E)=0.663 E(BOND)=51.974 E(ANGL)=62.603 | | E(DIHE)=2.530 E(IMPR)=4.568 E(VDW )=28.245 E(ELEC)=46.548 | | E(HARM)=33.111 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3191.877 E(kin)=5653.816 temperature=389.557 | | Etotal =-8845.692 grad(E)=33.257 E(BOND)=2076.589 E(ANGL)=1501.942 | | E(DIHE)=662.642 E(IMPR)=153.373 E(VDW )=754.724 E(ELEC)=-15364.739 | | E(HARM)=1338.706 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=21.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=777.066 E(kin)=272.922 temperature=18.805 | | Etotal =581.889 grad(E)=1.362 E(BOND)=123.629 E(ANGL)=102.214 | | E(DIHE)=5.324 E(IMPR)=8.359 E(VDW )=69.401 E(ELEC)=148.002 | | E(HARM)=321.747 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2918.040 E(kin)=6018.965 temperature=414.716 | | Etotal =-8937.005 grad(E)=32.068 E(BOND)=2050.117 E(ANGL)=1472.672 | | E(DIHE)=672.910 E(IMPR)=159.843 E(VDW )=792.969 E(ELEC)=-15409.465 | | E(HARM)=1292.580 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=25.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2868.079 E(kin)=5821.788 temperature=401.131 | | Etotal =-8689.867 grad(E)=33.661 E(BOND)=2121.368 E(ANGL)=1530.531 | | E(DIHE)=666.397 E(IMPR)=162.128 E(VDW )=758.530 E(ELEC)=-15356.289 | | E(HARM)=1391.158 E(CDIH)=10.723 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)=21.135 E(kin)=81.471 temperature=5.613 | | Etotal =87.616 grad(E)=0.781 E(BOND)=62.672 E(ANGL)=58.445 | | E(DIHE)=4.521 E(IMPR)=2.461 E(VDW )=28.203 E(ELEC)=58.098 | | E(HARM)=38.662 E(CDIH)=2.997 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3110.927 E(kin)=5695.809 temperature=392.450 | | Etotal =-8806.736 grad(E)=33.358 E(BOND)=2087.784 E(ANGL)=1509.089 | | E(DIHE)=663.581 E(IMPR)=155.562 E(VDW )=755.676 E(ELEC)=-15362.627 | | E(HARM)=1351.819 E(CDIH)=9.845 E(NCS )=0.000 E(NOE )=22.536 | | 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 200 steps ----------------------- | E(kin)+E(total)=687.491 E(kin)=250.628 temperature=17.269 | | Etotal =510.312 grad(E)=1.254 E(BOND)=113.229 E(ANGL)=94.037 | | E(DIHE)=5.386 E(IMPR)=8.264 E(VDW )=61.757 E(ELEC)=131.475 | | E(HARM)=280.233 E(CDIH)=2.932 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72265 18.73468 -8.87721 velocity [A/ps] : 0.00164 -0.02786 0.00674 ang. mom. [amu A/ps] : -59835.37278 94319.67126-156684.49508 kin. ener. [Kcal/mol] : 0.23980 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72265 18.73468 -8.87721 velocity [A/ps] : -0.02247 0.00332 -0.00349 ang. mom. [amu A/ps] : 18280.40129 35476.33333-313538.66643 kin. ener. [Kcal/mol] : 0.15364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72265 18.73468 -8.87721 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2984.729 E(kin)=7244.855 temperature=499.182 | | Etotal =-10229.584 grad(E)=31.618 E(BOND)=2050.117 E(ANGL)=1472.672 | | E(DIHE)=672.910 E(IMPR)=159.843 E(VDW )=792.969 E(ELEC)=-15409.465 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=25.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=440.187 E(kin)=7116.408 temperature=490.332 | | Etotal =-6676.221 grad(E)=38.767 E(BOND)=2647.880 E(ANGL)=1990.104 | | E(DIHE)=656.581 E(IMPR)=178.414 E(VDW )=625.378 E(ELEC)=-14750.649 | | E(HARM)=1929.888 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=37.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1091.983 E(kin)=6695.303 temperature=461.317 | | Etotal =-7787.286 grad(E)=36.507 E(BOND)=2456.303 E(ANGL)=1786.074 | | E(DIHE)=667.336 E(IMPR)=168.434 E(VDW )=729.753 E(ELEC)=-15117.332 | | E(HARM)=1477.259 E(CDIH)=11.052 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 50 steps ----------------------- | E(kin)+E(total)=1140.449 E(kin)=241.312 temperature=16.627 | | Etotal =1041.635 grad(E)=1.628 E(BOND)=189.674 E(ANGL)=136.748 | | E(DIHE)=5.538 E(IMPR)=8.269 E(VDW )=86.848 E(ELEC)=207.133 | | E(HARM)=674.689 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=7.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=227.337 E(kin)=7205.428 temperature=496.466 | | Etotal =-6978.091 grad(E)=38.566 E(BOND)=2745.525 E(ANGL)=2008.847 | | E(DIHE)=653.346 E(IMPR)=166.330 E(VDW )=834.530 E(ELEC)=-15117.576 | | E(HARM)=1693.488 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=24.619 | | 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)=320.677 E(kin)=7294.188 temperature=502.581 | | Etotal =-6973.511 grad(E)=38.369 E(BOND)=2680.346 E(ANGL)=1924.298 | | E(DIHE)=655.506 E(IMPR)=161.632 E(VDW )=690.963 E(ELEC)=-14832.319 | | E(HARM)=1705.352 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=28.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.927 E(kin)=77.510 temperature=5.341 | | Etotal =108.032 grad(E)=0.506 E(BOND)=76.009 E(ANGL)=55.195 | | E(DIHE)=3.081 E(IMPR)=6.977 E(VDW )=86.168 E(ELEC)=110.229 | | E(HARM)=62.650 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=5.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-385.653 E(kin)=6994.746 temperature=481.949 | | Etotal =-7380.398 grad(E)=37.438 E(BOND)=2568.325 E(ANGL)=1855.186 | | E(DIHE)=661.421 E(IMPR)=165.033 E(VDW )=710.358 E(ELEC)=-14974.825 | | E(HARM)=1591.305 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=31.167 | | 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 100 steps ----------------------- | E(kin)+E(total)=1073.983 E(kin)=348.977 temperature=24.045 | | Etotal =844.923 grad(E)=1.523 E(BOND)=182.827 E(ANGL)=125.099 | | E(DIHE)=7.421 E(IMPR)=8.372 E(VDW )=88.656 E(ELEC)=218.713 | | E(HARM)=492.516 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=7.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=79.363 E(kin)=7172.938 temperature=494.227 | | Etotal =-7093.574 grad(E)=38.171 E(BOND)=2699.754 E(ANGL)=1919.941 | | E(DIHE)=662.461 E(IMPR)=181.128 E(VDW )=696.075 E(ELEC)=-15033.984 | | E(HARM)=1739.574 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=31.224 | | 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)=84.385 E(kin)=7279.825 temperature=501.592 | | Etotal =-7195.440 grad(E)=37.988 E(BOND)=2643.574 E(ANGL)=1900.348 | | E(DIHE)=657.222 E(IMPR)=162.032 E(VDW )=724.942 E(ELEC)=-15022.723 | | E(HARM)=1701.934 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=26.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.247 E(kin)=69.050 temperature=4.758 | | Etotal =78.336 grad(E)=0.375 E(BOND)=67.427 E(ANGL)=47.589 | | E(DIHE)=3.355 E(IMPR)=7.791 E(VDW )=65.552 E(ELEC)=69.498 | | E(HARM)=26.435 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-228.974 E(kin)=7089.772 temperature=488.497 | | Etotal =-7318.746 grad(E)=37.621 E(BOND)=2593.408 E(ANGL)=1870.240 | | E(DIHE)=660.021 E(IMPR)=164.033 E(VDW )=715.219 E(ELEC)=-14990.791 | | E(HARM)=1628.182 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=29.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=905.535 E(kin)=317.552 temperature=21.880 | | Etotal =696.834 grad(E)=1.288 E(BOND)=158.296 E(ANGL)=107.895 | | E(DIHE)=6.662 E(IMPR)=8.304 E(VDW )=81.973 E(ELEC)=184.418 | | E(HARM)=405.792 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=80.600 E(kin)=7433.654 temperature=512.191 | | Etotal =-7353.055 grad(E)=37.558 E(BOND)=2517.334 E(ANGL)=1867.622 | | E(DIHE)=664.585 E(IMPR)=171.209 E(VDW )=757.417 E(ELEC)=-14934.808 | | E(HARM)=1561.228 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=30.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=127.283 E(kin)=7263.287 temperature=500.452 | | Etotal =-7136.004 grad(E)=37.965 E(BOND)=2636.898 E(ANGL)=1915.562 | | E(DIHE)=665.860 E(IMPR)=172.650 E(VDW )=755.476 E(ELEC)=-15035.872 | | E(HARM)=1713.564 E(CDIH)=11.166 E(NCS )=0.000 E(NOE )=28.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.225 E(kin)=66.097 temperature=4.554 | | Etotal =72.642 grad(E)=0.424 E(BOND)=63.024 E(ANGL)=34.191 | | E(DIHE)=4.782 E(IMPR)=4.310 E(VDW )=20.758 E(ELEC)=51.523 | | E(HARM)=55.916 E(CDIH)=3.427 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-139.910 E(kin)=7133.151 temperature=491.486 | | Etotal =-7273.060 grad(E)=37.707 E(BOND)=2604.280 E(ANGL)=1881.571 | | E(DIHE)=661.481 E(IMPR)=166.187 E(VDW )=725.284 E(ELEC)=-15002.061 | | E(HARM)=1649.527 E(CDIH)=11.269 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 200 steps ----------------------- | E(kin)+E(total)=799.353 E(kin)=286.996 temperature=19.775 | | Etotal =609.724 grad(E)=1.146 E(BOND)=141.918 E(ANGL)=96.997 | | E(DIHE)=6.738 E(IMPR)=8.384 E(VDW )=73.833 E(ELEC)=162.949 | | E(HARM)=354.470 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=5.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.01132 0.00800 0.00901 ang. mom. [amu A/ps] :-242521.37713-149120.71541 139853.31870 kin. ener. [Kcal/mol] : 0.07953 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.07119 -0.00512 0.01846 ang. mom. [amu A/ps] : -26997.36138-122248.31162 21267.76471 kin. ener. [Kcal/mol] : 1.58132 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/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 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 470218 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)=-384.766 E(kin)=7200.347 temperature=496.115 | | Etotal =-7585.113 grad(E)=37.162 E(BOND)=2517.334 E(ANGL)=1867.622 | | E(DIHE)=1993.756 E(IMPR)=171.209 E(VDW )=757.417 E(ELEC)=-14934.808 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=30.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-367.853 E(kin)=7269.095 temperature=500.852 | | Etotal =-7636.948 grad(E)=36.610 E(BOND)=2379.080 E(ANGL)=2053.319 | | E(DIHE)=1650.683 E(IMPR)=193.884 E(VDW )=579.948 E(ELEC)=-14541.584 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=37.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-358.320 E(kin)=7254.716 temperature=499.862 | | Etotal =-7613.036 grad(E)=36.729 E(BOND)=2480.836 E(ANGL)=1963.674 | | E(DIHE)=1788.848 E(IMPR)=190.176 E(VDW )=781.453 E(ELEC)=-14866.191 | | E(HARM)=0.000 E(CDIH)=16.265 E(NCS )=0.000 E(NOE )=31.903 | | 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)=44.365 E(kin)=79.547 temperature=5.481 | | Etotal =82.936 grad(E)=0.228 E(BOND)=78.341 E(ANGL)=60.627 | | E(DIHE)=101.847 E(IMPR)=6.732 E(VDW )=136.624 E(ELEC)=180.708 | | E(HARM)=0.000 E(CDIH)=4.947 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 471020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-460.860 E(kin)=7258.505 temperature=500.123 | | Etotal =-7719.365 grad(E)=36.987 E(BOND)=2381.052 E(ANGL)=2152.628 | | E(DIHE)=1588.694 E(IMPR)=224.568 E(VDW )=410.551 E(ELEC)=-14527.565 | | E(HARM)=0.000 E(CDIH)=14.726 E(NCS )=0.000 E(NOE )=35.982 | | 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)=-414.590 E(kin)=7269.712 temperature=500.895 | | Etotal =-7684.302 grad(E)=36.639 E(BOND)=2439.831 E(ANGL)=2063.639 | | E(DIHE)=1613.467 E(IMPR)=203.944 E(VDW )=453.156 E(ELEC)=-14515.964 | | E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=40.188 | | 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)=28.075 E(kin)=65.354 temperature=4.503 | | Etotal =65.195 grad(E)=0.219 E(BOND)=68.817 E(ANGL)=45.668 | | E(DIHE)=15.672 E(IMPR)=6.734 E(VDW )=60.195 E(ELEC)=68.083 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-386.455 E(kin)=7262.214 temperature=500.378 | | Etotal =-7648.669 grad(E)=36.684 E(BOND)=2460.333 E(ANGL)=2013.656 | | E(DIHE)=1701.158 E(IMPR)=197.060 E(VDW )=617.305 E(ELEC)=-14691.077 | | E(HARM)=0.000 E(CDIH)=16.851 E(NCS )=0.000 E(NOE )=36.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=46.581 E(kin)=73.182 temperature=5.042 | | Etotal =82.669 grad(E)=0.228 E(BOND)=76.531 E(ANGL)=73.340 | | E(DIHE)=114.012 E(IMPR)=9.629 E(VDW )=195.165 E(ELEC)=222.059 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-741.014 E(kin)=7327.888 temperature=504.903 | | Etotal =-8068.902 grad(E)=36.512 E(BOND)=2324.395 E(ANGL)=2038.880 | | E(DIHE)=1571.412 E(IMPR)=235.063 E(VDW )=479.302 E(ELEC)=-14765.465 | | E(HARM)=0.000 E(CDIH)=15.336 E(NCS )=0.000 E(NOE )=32.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-587.116 E(kin)=7293.327 temperature=502.522 | | Etotal =-7880.443 grad(E)=36.416 E(BOND)=2413.474 E(ANGL)=2067.224 | | E(DIHE)=1585.793 E(IMPR)=218.776 E(VDW )=410.484 E(ELEC)=-14628.437 | | E(HARM)=0.000 E(CDIH)=18.057 E(NCS )=0.000 E(NOE )=34.187 | | 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)=85.394 E(kin)=62.154 temperature=4.283 | | Etotal =111.545 grad(E)=0.348 E(BOND)=75.256 E(ANGL)=41.507 | | E(DIHE)=10.555 E(IMPR)=6.963 E(VDW )=51.652 E(ELEC)=115.989 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-453.342 E(kin)=7272.585 temperature=501.093 | | Etotal =-7725.927 grad(E)=36.595 E(BOND)=2444.714 E(ANGL)=2031.512 | | E(DIHE)=1662.703 E(IMPR)=204.299 E(VDW )=548.364 E(ELEC)=-14670.197 | | E(HARM)=0.000 E(CDIH)=17.253 E(NCS )=0.000 E(NOE )=35.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.247 E(kin)=71.227 temperature=4.908 | | Etotal =143.670 grad(E)=0.302 E(BOND)=79.249 E(ANGL)=69.266 | | E(DIHE)=107.984 E(IMPR)=13.519 E(VDW )=189.177 E(ELEC)=195.524 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-934.472 E(kin)=7258.181 temperature=500.100 | | Etotal =-8192.653 grad(E)=35.849 E(BOND)=2364.073 E(ANGL)=2064.643 | | E(DIHE)=1567.836 E(IMPR)=230.958 E(VDW )=614.463 E(ELEC)=-15085.565 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=38.719 | | 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)=-848.496 E(kin)=7278.638 temperature=501.510 | | Etotal =-8127.134 grad(E)=36.024 E(BOND)=2383.957 E(ANGL)=2030.936 | | E(DIHE)=1578.783 E(IMPR)=230.314 E(VDW )=576.778 E(ELEC)=-14974.635 | | E(HARM)=0.000 E(CDIH)=15.529 E(NCS )=0.000 E(NOE )=31.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.404 E(kin)=62.298 temperature=4.292 | | Etotal =94.548 grad(E)=0.435 E(BOND)=61.672 E(ANGL)=45.176 | | E(DIHE)=14.011 E(IMPR)=5.475 E(VDW )=44.598 E(ELEC)=80.410 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=4.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-552.130 E(kin)=7274.098 temperature=501.197 | | Etotal =-7826.228 grad(E)=36.452 E(BOND)=2429.524 E(ANGL)=2031.368 | | E(DIHE)=1641.723 E(IMPR)=210.803 E(VDW )=555.468 E(ELEC)=-14746.307 | | E(HARM)=0.000 E(CDIH)=16.822 E(NCS )=0.000 E(NOE )=34.370 | | 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 200 steps ----------------------- | E(kin)+E(total)=200.516 E(kin)=69.152 temperature=4.765 | | Etotal =218.854 grad(E)=0.420 E(BOND)=79.707 E(ANGL)=64.099 | | E(DIHE)=100.573 E(IMPR)=16.477 E(VDW )=165.800 E(ELEC)=218.327 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=5.890 | | 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 482529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1191.865 E(kin)=7314.867 temperature=504.006 | | Etotal =-8506.731 grad(E)=35.237 E(BOND)=2340.435 E(ANGL)=2063.240 | | E(DIHE)=1508.523 E(IMPR)=232.852 E(VDW )=540.960 E(ELEC)=-15240.603 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=33.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1039.906 E(kin)=7288.327 temperature=502.177 | | Etotal =-8328.232 grad(E)=35.795 E(BOND)=2360.803 E(ANGL)=2090.875 | | E(DIHE)=1534.726 E(IMPR)=230.375 E(VDW )=570.141 E(ELEC)=-15165.621 | | E(HARM)=0.000 E(CDIH)=16.999 E(NCS )=0.000 E(NOE )=33.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.256 E(kin)=75.544 temperature=5.205 | | Etotal =123.363 grad(E)=0.651 E(BOND)=67.343 E(ANGL)=55.723 | | E(DIHE)=20.736 E(IMPR)=5.515 E(VDW )=38.908 E(ELEC)=53.739 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-649.685 E(kin)=7276.944 temperature=501.393 | | Etotal =-7926.629 grad(E)=36.321 E(BOND)=2415.780 E(ANGL)=2043.269 | | E(DIHE)=1620.323 E(IMPR)=214.717 E(VDW )=558.403 E(ELEC)=-14830.170 | | E(HARM)=0.000 E(CDIH)=16.858 E(NCS )=0.000 E(NOE )=34.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=267.939 E(kin)=70.707 temperature=4.872 | | Etotal =285.802 grad(E)=0.543 E(BOND)=82.129 E(ANGL)=66.892 | | E(DIHE)=100.048 E(IMPR)=16.869 E(VDW )=149.428 E(ELEC)=258.540 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1293.068 E(kin)=7268.772 temperature=500.830 | | Etotal =-8561.840 grad(E)=35.085 E(BOND)=2349.159 E(ANGL)=2037.729 | | E(DIHE)=1524.798 E(IMPR)=227.684 E(VDW )=560.418 E(ELEC)=-15312.666 | | E(HARM)=0.000 E(CDIH)=14.613 E(NCS )=0.000 E(NOE )=36.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1277.919 E(kin)=7268.195 temperature=500.790 | | Etotal =-8546.114 grad(E)=35.611 E(BOND)=2338.111 E(ANGL)=2060.606 | | E(DIHE)=1517.425 E(IMPR)=228.327 E(VDW )=566.262 E(ELEC)=-15308.189 | | E(HARM)=0.000 E(CDIH)=17.643 E(NCS )=0.000 E(NOE )=33.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.134 E(kin)=54.969 temperature=3.787 | | Etotal =58.226 grad(E)=0.353 E(BOND)=57.972 E(ANGL)=40.401 | | E(DIHE)=4.726 E(IMPR)=5.267 E(VDW )=28.739 E(ELEC)=33.847 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=2.021 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-754.391 E(kin)=7275.486 temperature=501.293 | | Etotal =-8029.877 grad(E)=36.202 E(BOND)=2402.835 E(ANGL)=2046.159 | | E(DIHE)=1603.174 E(IMPR)=216.985 E(VDW )=559.712 E(ELEC)=-14909.840 | | E(HARM)=0.000 E(CDIH)=16.989 E(NCS )=0.000 E(NOE )=34.109 | | 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 300 steps ----------------------- | E(kin)+E(total)=338.965 E(kin)=68.414 temperature=4.714 | | Etotal =349.190 grad(E)=0.580 E(BOND)=83.779 E(ANGL)=63.581 | | E(DIHE)=99.074 E(IMPR)=16.355 E(VDW )=136.944 E(ELEC)=296.023 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1187.674 E(kin)=7188.570 temperature=495.304 | | Etotal =-8376.244 grad(E)=35.937 E(BOND)=2418.972 E(ANGL)=2022.793 | | E(DIHE)=1551.256 E(IMPR)=225.525 E(VDW )=439.944 E(ELEC)=-15088.142 | | E(HARM)=0.000 E(CDIH)=21.892 E(NCS )=0.000 E(NOE )=31.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1236.799 E(kin)=7242.778 temperature=499.039 | | Etotal =-8479.577 grad(E)=35.705 E(BOND)=2338.971 E(ANGL)=2061.508 | | E(DIHE)=1535.874 E(IMPR)=222.107 E(VDW )=469.292 E(ELEC)=-15162.729 | | E(HARM)=0.000 E(CDIH)=21.933 E(NCS )=0.000 E(NOE )=33.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.826 E(kin)=46.909 temperature=3.232 | | Etotal =52.716 grad(E)=0.300 E(BOND)=58.336 E(ANGL)=31.579 | | E(DIHE)=12.684 E(IMPR)=6.285 E(VDW )=30.279 E(ELEC)=71.619 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=7.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-823.306 E(kin)=7270.813 temperature=500.971 | | Etotal =-8094.120 grad(E)=36.131 E(BOND)=2393.712 E(ANGL)=2048.352 | | E(DIHE)=1593.559 E(IMPR)=217.717 E(VDW )=546.795 E(ELEC)=-14945.967 | | E(HARM)=0.000 E(CDIH)=17.695 E(NCS )=0.000 E(NOE )=34.017 | | 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 350 steps ----------------------- | E(kin)+E(total)=356.456 E(kin)=66.762 temperature=4.600 | | Etotal =360.104 grad(E)=0.576 E(BOND)=83.677 E(ANGL)=60.302 | | E(DIHE)=94.821 E(IMPR)=15.431 E(VDW )=131.174 E(ELEC)=289.266 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=5.756 | | 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 502320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1325.743 E(kin)=7249.570 temperature=499.507 | | Etotal =-8575.312 grad(E)=35.457 E(BOND)=2321.267 E(ANGL)=2048.129 | | E(DIHE)=1539.226 E(IMPR)=230.694 E(VDW )=503.186 E(ELEC)=-15293.468 | | E(HARM)=0.000 E(CDIH)=32.187 E(NCS )=0.000 E(NOE )=43.465 | | 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)=-1183.994 E(kin)=7275.710 temperature=501.308 | | Etotal =-8459.705 grad(E)=35.646 E(BOND)=2323.886 E(ANGL)=2081.480 | | E(DIHE)=1544.827 E(IMPR)=229.268 E(VDW )=487.752 E(ELEC)=-15179.860 | | E(HARM)=0.000 E(CDIH)=19.913 E(NCS )=0.000 E(NOE )=33.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.337 E(kin)=51.378 temperature=3.540 | | Etotal =99.442 grad(E)=0.293 E(BOND)=48.478 E(ANGL)=36.540 | | E(DIHE)=8.581 E(IMPR)=2.708 E(VDW )=21.144 E(ELEC)=85.169 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=7.883 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-868.392 E(kin)=7271.425 temperature=501.013 | | Etotal =-8139.818 grad(E)=36.071 E(BOND)=2384.984 E(ANGL)=2052.493 | | E(DIHE)=1587.468 E(IMPR)=219.161 E(VDW )=539.415 E(ELEC)=-14975.203 | | E(HARM)=0.000 E(CDIH)=17.972 E(NCS )=0.000 E(NOE )=33.894 | | 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 400 steps ----------------------- | E(kin)+E(total)=355.077 E(kin)=65.058 temperature=4.483 | | Etotal =359.610 grad(E)=0.572 E(BOND)=83.389 E(ANGL)=58.896 | | E(DIHE)=90.200 E(IMPR)=14.962 E(VDW )=124.471 E(ELEC)=283.030 | | E(HARM)=0.000 E(CDIH)=5.483 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 | ------------------------------------------------------------------------------- NBONDS: found 510826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1396.183 E(kin)=7290.861 temperature=502.352 | | Etotal =-8687.044 grad(E)=35.389 E(BOND)=2339.426 E(ANGL)=2132.829 | | E(DIHE)=1506.217 E(IMPR)=219.377 E(VDW )=419.037 E(ELEC)=-15353.754 | | E(HARM)=0.000 E(CDIH)=22.859 E(NCS )=0.000 E(NOE )=26.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1423.517 E(kin)=7266.716 temperature=500.688 | | Etotal =-8690.233 grad(E)=35.367 E(BOND)=2304.919 E(ANGL)=2097.746 | | E(DIHE)=1524.726 E(IMPR)=223.136 E(VDW )=484.036 E(ELEC)=-15379.768 | | E(HARM)=0.000 E(CDIH)=20.773 E(NCS )=0.000 E(NOE )=34.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.073 E(kin)=56.558 temperature=3.897 | | Etotal =78.206 grad(E)=0.196 E(BOND)=45.755 E(ANGL)=34.416 | | E(DIHE)=9.079 E(IMPR)=6.333 E(VDW )=35.649 E(ELEC)=72.664 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=4.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-930.073 E(kin)=7270.902 temperature=500.977 | | Etotal =-8200.975 grad(E)=35.993 E(BOND)=2376.088 E(ANGL)=2057.521 | | E(DIHE)=1580.497 E(IMPR)=219.603 E(VDW )=533.262 E(ELEC)=-15020.155 | | E(HARM)=0.000 E(CDIH)=18.283 E(NCS )=0.000 E(NOE )=33.927 | | 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 450 steps ----------------------- | E(kin)+E(total)=378.223 E(kin)=64.187 temperature=4.423 | | Etotal =381.513 grad(E)=0.586 E(BOND)=83.945 E(ANGL)=58.457 | | E(DIHE)=87.350 E(IMPR)=14.318 E(VDW )=119.229 E(ELEC)=296.575 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=5.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1528.698 E(kin)=7252.697 temperature=499.722 | | Etotal =-8781.395 grad(E)=34.986 E(BOND)=2334.160 E(ANGL)=2057.566 | | E(DIHE)=1515.250 E(IMPR)=242.641 E(VDW )=455.213 E(ELEC)=-15444.636 | | E(HARM)=0.000 E(CDIH)=24.578 E(NCS )=0.000 E(NOE )=33.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1449.995 E(kin)=7271.369 temperature=501.009 | | Etotal =-8721.364 grad(E)=35.287 E(BOND)=2300.717 E(ANGL)=2085.676 | | E(DIHE)=1520.815 E(IMPR)=225.879 E(VDW )=436.693 E(ELEC)=-15347.114 | | E(HARM)=0.000 E(CDIH)=26.116 E(NCS )=0.000 E(NOE )=29.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.393 E(kin)=42.818 temperature=2.950 | | Etotal =59.363 grad(E)=0.257 E(BOND)=46.969 E(ANGL)=40.629 | | E(DIHE)=10.152 E(IMPR)=9.375 E(VDW )=9.597 E(ELEC)=43.614 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-982.065 E(kin)=7270.949 temperature=500.980 | | Etotal =-8253.014 grad(E)=35.922 E(BOND)=2368.551 E(ANGL)=2060.336 | | E(DIHE)=1574.528 E(IMPR)=220.230 E(VDW )=523.605 E(ELEC)=-15052.851 | | E(HARM)=0.000 E(CDIH)=19.067 E(NCS )=0.000 E(NOE )=33.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=391.447 E(kin)=62.380 temperature=4.298 | | Etotal =394.616 grad(E)=0.601 E(BOND)=84.107 E(ANGL)=57.549 | | E(DIHE)=84.841 E(IMPR)=14.030 E(VDW )=116.801 E(ELEC)=298.283 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=5.863 | | 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 527627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1636.494 E(kin)=7250.432 temperature=499.566 | | Etotal =-8886.926 grad(E)=35.053 E(BOND)=2317.741 E(ANGL)=2077.997 | | E(DIHE)=1474.970 E(IMPR)=242.275 E(VDW )=514.153 E(ELEC)=-15560.014 | | E(HARM)=0.000 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=32.261 | | 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)=-1562.159 E(kin)=7270.559 temperature=500.953 | | Etotal =-8832.717 grad(E)=35.119 E(BOND)=2293.980 E(ANGL)=2073.849 | | E(DIHE)=1478.556 E(IMPR)=251.649 E(VDW )=512.756 E(ELEC)=-15495.204 | | E(HARM)=0.000 E(CDIH)=20.895 E(NCS )=0.000 E(NOE )=30.802 | | 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)=60.905 E(kin)=49.896 temperature=3.438 | | Etotal =78.360 grad(E)=0.236 E(BOND)=45.369 E(ANGL)=26.992 | | E(DIHE)=15.834 E(IMPR)=14.014 E(VDW )=24.811 E(ELEC)=89.302 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1034.801 E(kin)=7270.913 temperature=500.978 | | Etotal =-8305.714 grad(E)=35.849 E(BOND)=2361.771 E(ANGL)=2061.565 | | E(DIHE)=1565.804 E(IMPR)=223.087 E(VDW )=522.618 E(ELEC)=-15093.065 | | E(HARM)=0.000 E(CDIH)=19.233 E(NCS )=0.000 E(NOE )=33.273 | | 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 550 steps ----------------------- | E(kin)+E(total)=409.205 E(kin)=61.350 temperature=4.227 | | Etotal =412.185 grad(E)=0.621 E(BOND)=84.128 E(ANGL)=55.607 | | E(DIHE)=85.601 E(IMPR)=16.685 E(VDW )=111.660 E(ELEC)=312.699 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=6.090 | | 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 536386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1642.141 E(kin)=7251.075 temperature=499.611 | | Etotal =-8893.216 grad(E)=34.820 E(BOND)=2293.562 E(ANGL)=2131.233 | | E(DIHE)=1496.000 E(IMPR)=256.787 E(VDW )=533.631 E(ELEC)=-15650.616 | | E(HARM)=0.000 E(CDIH)=18.875 E(NCS )=0.000 E(NOE )=27.313 | | 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)=-1611.706 E(kin)=7257.278 temperature=500.038 | | Etotal =-8868.984 grad(E)=35.048 E(BOND)=2278.830 E(ANGL)=2082.270 | | E(DIHE)=1491.728 E(IMPR)=256.556 E(VDW )=514.414 E(ELEC)=-15542.888 | | E(HARM)=0.000 E(CDIH)=19.937 E(NCS )=0.000 E(NOE )=30.170 | | 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)=35.743 E(kin)=44.769 temperature=3.085 | | Etotal =54.537 grad(E)=0.254 E(BOND)=43.416 E(ANGL)=35.956 | | E(DIHE)=11.320 E(IMPR)=4.711 E(VDW )=23.656 E(ELEC)=48.146 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=7.165 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1082.876 E(kin)=7269.777 temperature=500.899 | | Etotal =-8352.653 grad(E)=35.782 E(BOND)=2354.860 E(ANGL)=2063.290 | | E(DIHE)=1559.631 E(IMPR)=225.876 E(VDW )=521.935 E(ELEC)=-15130.550 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=33.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=423.113 E(kin)=60.261 temperature=4.152 | | Etotal =424.526 grad(E)=0.639 E(BOND)=84.678 E(ANGL)=54.543 | | E(DIHE)=84.539 E(IMPR)=18.510 E(VDW )=107.148 E(ELEC)=324.472 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=6.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1505.218 E(kin)=7295.940 temperature=502.702 | | Etotal =-8801.158 grad(E)=35.087 E(BOND)=2350.377 E(ANGL)=2095.185 | | E(DIHE)=1491.190 E(IMPR)=246.438 E(VDW )=454.815 E(ELEC)=-15483.354 | | E(HARM)=0.000 E(CDIH)=21.807 E(NCS )=0.000 E(NOE )=22.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1586.453 E(kin)=7240.560 temperature=498.886 | | Etotal =-8827.012 grad(E)=35.132 E(BOND)=2286.519 E(ANGL)=2116.930 | | E(DIHE)=1500.456 E(IMPR)=246.373 E(VDW )=448.256 E(ELEC)=-15478.450 | | E(HARM)=0.000 E(CDIH)=21.147 E(NCS )=0.000 E(NOE )=31.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.746 E(kin)=27.524 temperature=1.896 | | Etotal =62.084 grad(E)=0.173 E(BOND)=38.587 E(ANGL)=17.445 | | E(DIHE)=9.147 E(IMPR)=8.418 E(VDW )=27.400 E(ELEC)=62.287 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=4.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1121.613 E(kin)=7267.530 temperature=500.744 | | Etotal =-8389.142 grad(E)=35.732 E(BOND)=2349.603 E(ANGL)=2067.416 | | E(DIHE)=1555.079 E(IMPR)=227.452 E(VDW )=516.267 E(ELEC)=-15157.312 | | E(HARM)=0.000 E(CDIH)=19.434 E(NCS )=0.000 E(NOE )=32.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=428.348 E(kin)=58.915 temperature=4.059 | | Etotal =427.356 grad(E)=0.640 E(BOND)=84.053 E(ANGL)=54.533 | | E(DIHE)=82.777 E(IMPR)=18.749 E(VDW )=105.076 E(ELEC)=325.693 | | E(HARM)=0.000 E(CDIH)=5.926 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 551058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1736.746 E(kin)=7197.640 temperature=495.929 | | Etotal =-8934.386 grad(E)=35.171 E(BOND)=2314.615 E(ANGL)=2080.681 | | E(DIHE)=1500.886 E(IMPR)=253.110 E(VDW )=434.224 E(ELEC)=-15567.941 | | E(HARM)=0.000 E(CDIH)=18.729 E(NCS )=0.000 E(NOE )=31.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1678.877 E(kin)=7283.833 temperature=501.868 | | Etotal =-8962.710 grad(E)=35.011 E(BOND)=2276.339 E(ANGL)=2073.520 | | E(DIHE)=1492.957 E(IMPR)=245.334 E(VDW )=428.447 E(ELEC)=-15524.773 | | E(HARM)=0.000 E(CDIH)=18.925 E(NCS )=0.000 E(NOE )=26.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.417 E(kin)=45.019 temperature=3.102 | | Etotal =65.766 grad(E)=0.250 E(BOND)=45.425 E(ANGL)=29.844 | | E(DIHE)=10.862 E(IMPR)=4.828 E(VDW )=12.103 E(ELEC)=43.646 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1161.418 E(kin)=7268.694 temperature=500.825 | | Etotal =-8430.112 grad(E)=35.681 E(BOND)=2344.369 E(ANGL)=2067.852 | | E(DIHE)=1550.642 E(IMPR)=228.730 E(VDW )=509.994 E(ELEC)=-15183.559 | | E(HARM)=0.000 E(CDIH)=19.398 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 700 steps ----------------------- | E(kin)+E(total)=437.507 E(kin)=58.185 temperature=4.009 | | Etotal =437.855 grad(E)=0.647 E(BOND)=84.046 E(ANGL)=53.174 | | E(DIHE)=81.407 E(IMPR)=18.690 E(VDW )=103.799 E(ELEC)=328.011 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=6.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1757.528 E(kin)=7203.071 temperature=496.303 | | Etotal =-8960.599 grad(E)=35.532 E(BOND)=2230.789 E(ANGL)=2075.210 | | E(DIHE)=1500.337 E(IMPR)=229.516 E(VDW )=363.152 E(ELEC)=-15412.988 | | E(HARM)=0.000 E(CDIH)=25.908 E(NCS )=0.000 E(NOE )=27.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.646 E(kin)=7260.787 temperature=500.280 | | Etotal =-8994.434 grad(E)=34.971 E(BOND)=2271.620 E(ANGL)=2035.204 | | E(DIHE)=1504.110 E(IMPR)=235.869 E(VDW )=422.219 E(ELEC)=-15514.287 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=29.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.088 E(kin)=42.701 temperature=2.942 | | Etotal =46.282 grad(E)=0.323 E(BOND)=42.238 E(ANGL)=45.087 | | E(DIHE)=6.433 E(IMPR)=10.504 E(VDW )=31.394 E(ELEC)=37.785 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=5.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1199.566 E(kin)=7268.167 temperature=500.788 | | Etotal =-8467.733 grad(E)=35.633 E(BOND)=2339.519 E(ANGL)=2065.676 | | E(DIHE)=1547.539 E(IMPR)=229.206 E(VDW )=504.143 E(ELEC)=-15205.607 | | E(HARM)=0.000 E(CDIH)=19.523 E(NCS )=0.000 E(NOE )=32.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=446.148 E(kin)=57.317 temperature=3.949 | | Etotal =445.975 grad(E)=0.655 E(BOND)=83.911 E(ANGL)=53.299 | | E(DIHE)=79.516 E(IMPR)=18.345 E(VDW )=102.961 E(ELEC)=327.597 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=6.180 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1817.109 E(kin)=7213.133 temperature=496.996 | | Etotal =-9030.242 grad(E)=34.998 E(BOND)=2229.001 E(ANGL)=2040.341 | | E(DIHE)=1514.503 E(IMPR)=256.285 E(VDW )=402.340 E(ELEC)=-15514.756 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=25.860 | | 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)=-1784.823 E(kin)=7262.805 temperature=500.419 | | Etotal =-9047.628 grad(E)=34.928 E(BOND)=2262.689 E(ANGL)=2038.329 | | E(DIHE)=1503.322 E(IMPR)=242.530 E(VDW )=372.078 E(ELEC)=-15514.683 | | E(HARM)=0.000 E(CDIH)=19.662 E(NCS )=0.000 E(NOE )=28.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.230 E(kin)=58.903 temperature=4.059 | | Etotal =64.942 grad(E)=0.416 E(BOND)=37.310 E(ANGL)=40.611 | | E(DIHE)=6.049 E(IMPR)=6.220 E(VDW )=12.558 E(ELEC)=50.518 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=2.635 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1236.145 E(kin)=7267.832 temperature=500.765 | | Etotal =-8503.977 grad(E)=35.589 E(BOND)=2334.718 E(ANGL)=2063.967 | | E(DIHE)=1544.776 E(IMPR)=230.038 E(VDW )=495.889 E(ELEC)=-15224.925 | | E(HARM)=0.000 E(CDIH)=19.532 E(NCS )=0.000 E(NOE )=32.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=454.689 E(kin)=57.432 temperature=3.957 | | Etotal =454.346 grad(E)=0.665 E(BOND)=83.868 E(ANGL)=53.011 | | E(DIHE)=77.746 E(IMPR)=18.120 E(VDW )=104.739 E(ELEC)=326.143 | | E(HARM)=0.000 E(CDIH)=5.788 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 568057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1685.534 E(kin)=7234.976 temperature=498.501 | | Etotal =-8920.510 grad(E)=34.896 E(BOND)=2286.153 E(ANGL)=2013.921 | | E(DIHE)=1517.119 E(IMPR)=246.391 E(VDW )=454.679 E(ELEC)=-15493.079 | | E(HARM)=0.000 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=38.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1741.027 E(kin)=7241.172 temperature=498.928 | | Etotal =-8982.200 grad(E)=35.074 E(BOND)=2269.557 E(ANGL)=2048.908 | | E(DIHE)=1518.623 E(IMPR)=249.131 E(VDW )=436.224 E(ELEC)=-15557.251 | | E(HARM)=0.000 E(CDIH)=21.963 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 50 steps ----------------------- | E(kin)+E(total)=37.858 E(kin)=62.214 temperature=4.287 | | Etotal =67.263 grad(E)=0.379 E(BOND)=43.995 E(ANGL)=39.660 | | E(DIHE)=7.801 E(IMPR)=9.961 E(VDW )=29.198 E(ELEC)=35.695 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=5.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1265.844 E(kin)=7266.264 temperature=500.657 | | Etotal =-8532.107 grad(E)=35.559 E(BOND)=2330.885 E(ANGL)=2063.081 | | E(DIHE)=1543.237 E(IMPR)=231.161 E(VDW )=492.379 E(ELEC)=-15244.473 | | E(HARM)=0.000 E(CDIH)=19.675 E(NCS )=0.000 E(NOE )=31.948 | | 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 850 steps ----------------------- | E(kin)+E(total)=456.922 E(kin)=58.064 temperature=4.001 | | Etotal =455.209 grad(E)=0.663 E(BOND)=83.481 E(ANGL)=52.440 | | E(DIHE)=75.699 E(IMPR)=18.304 E(VDW )=102.821 E(ELEC)=326.039 | | E(HARM)=0.000 E(CDIH)=5.846 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 571931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1836.216 E(kin)=7300.551 temperature=503.020 | | Etotal =-9136.766 grad(E)=34.676 E(BOND)=2226.867 E(ANGL)=2022.472 | | E(DIHE)=1507.365 E(IMPR)=243.684 E(VDW )=276.720 E(ELEC)=-15469.411 | | E(HARM)=0.000 E(CDIH)=25.207 E(NCS )=0.000 E(NOE )=30.329 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1762.396 E(kin)=7276.553 temperature=501.366 | | Etotal =-9038.948 grad(E)=35.029 E(BOND)=2269.228 E(ANGL)=2038.613 | | E(DIHE)=1513.251 E(IMPR)=251.286 E(VDW )=348.052 E(ELEC)=-15511.801 | | E(HARM)=0.000 E(CDIH)=19.555 E(NCS )=0.000 E(NOE )=32.869 | | 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)=63.144 E(kin)=48.367 temperature=3.333 | | Etotal =78.271 grad(E)=0.426 E(BOND)=44.280 E(ANGL)=35.960 | | E(DIHE)=5.343 E(IMPR)=6.672 E(VDW )=49.762 E(ELEC)=30.984 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=5.267 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1293.430 E(kin)=7266.835 temperature=500.697 | | Etotal =-8560.265 grad(E)=35.530 E(BOND)=2327.459 E(ANGL)=2061.721 | | E(DIHE)=1541.572 E(IMPR)=232.279 E(VDW )=484.361 E(ELEC)=-15259.325 | | E(HARM)=0.000 E(CDIH)=19.668 E(NCS )=0.000 E(NOE )=31.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=458.626 E(kin)=57.616 temperature=3.970 | | Etotal =457.736 grad(E)=0.663 E(BOND)=83.007 E(ANGL)=51.966 | | E(DIHE)=73.897 E(IMPR)=18.443 E(VDW )=105.903 E(ELEC)=322.798 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=6.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1801.776 E(kin)=7270.017 temperature=500.916 | | Etotal =-9071.793 grad(E)=34.885 E(BOND)=2254.360 E(ANGL)=2010.662 | | E(DIHE)=1506.185 E(IMPR)=253.065 E(VDW )=427.563 E(ELEC)=-15590.932 | | E(HARM)=0.000 E(CDIH)=31.784 E(NCS )=0.000 E(NOE )=35.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1815.127 E(kin)=7252.395 temperature=499.702 | | Etotal =-9067.522 grad(E)=34.960 E(BOND)=2260.038 E(ANGL)=2058.442 | | E(DIHE)=1503.783 E(IMPR)=246.086 E(VDW )=347.915 E(ELEC)=-15536.804 | | E(HARM)=0.000 E(CDIH)=20.592 E(NCS )=0.000 E(NOE )=32.425 | | 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)=21.291 E(kin)=39.821 temperature=2.744 | | Etotal =44.303 grad(E)=0.322 E(BOND)=39.917 E(ANGL)=34.123 | | E(DIHE)=10.516 E(IMPR)=3.744 E(VDW )=39.882 E(ELEC)=44.792 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1320.888 E(kin)=7266.075 temperature=500.644 | | Etotal =-8586.963 grad(E)=35.500 E(BOND)=2323.911 E(ANGL)=2061.549 | | E(DIHE)=1539.583 E(IMPR)=233.006 E(VDW )=477.179 E(ELEC)=-15273.929 | | E(HARM)=0.000 E(CDIH)=19.717 E(NCS )=0.000 E(NOE )=32.021 | | 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 950 steps ----------------------- | E(kin)+E(total)=461.369 E(kin)=56.910 temperature=3.921 | | Etotal =459.813 grad(E)=0.662 E(BOND)=82.693 E(ANGL)=51.187 | | E(DIHE)=72.459 E(IMPR)=18.234 E(VDW )=107.875 E(ELEC)=320.405 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=5.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1842.866 E(kin)=7271.911 temperature=501.046 | | Etotal =-9114.777 grad(E)=35.070 E(BOND)=2271.253 E(ANGL)=2056.631 | | E(DIHE)=1464.630 E(IMPR)=227.895 E(VDW )=358.044 E(ELEC)=-15538.515 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=29.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.761 E(kin)=7263.289 temperature=500.452 | | Etotal =-9093.049 grad(E)=34.915 E(BOND)=2268.310 E(ANGL)=2042.090 | | E(DIHE)=1486.210 E(IMPR)=245.084 E(VDW )=373.636 E(ELEC)=-15563.580 | | E(HARM)=0.000 E(CDIH)=19.832 E(NCS )=0.000 E(NOE )=35.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.145 E(kin)=41.634 temperature=2.869 | | Etotal =46.311 grad(E)=0.292 E(BOND)=32.529 E(ANGL)=31.685 | | E(DIHE)=9.375 E(IMPR)=9.308 E(VDW )=21.825 E(ELEC)=30.293 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1346.331 E(kin)=7265.936 temperature=500.635 | | Etotal =-8612.267 grad(E)=35.470 E(BOND)=2321.131 E(ANGL)=2060.576 | | E(DIHE)=1536.914 E(IMPR)=233.610 E(VDW )=472.002 E(ELEC)=-15288.411 | | E(HARM)=0.000 E(CDIH)=19.723 E(NCS )=0.000 E(NOE )=32.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=463.191 E(kin)=56.248 temperature=3.876 | | Etotal =461.660 grad(E)=0.661 E(BOND)=81.829 E(ANGL)=50.570 | | E(DIHE)=71.607 E(IMPR)=18.086 E(VDW )=107.649 E(ELEC)=318.681 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1934.443 E(kin)=7232.737 temperature=498.347 | | Etotal =-9167.179 grad(E)=34.891 E(BOND)=2271.489 E(ANGL)=2017.434 | | E(DIHE)=1499.983 E(IMPR)=243.676 E(VDW )=317.813 E(ELEC)=-15578.031 | | E(HARM)=0.000 E(CDIH)=21.970 E(NCS )=0.000 E(NOE )=38.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1834.311 E(kin)=7266.393 temperature=500.666 | | Etotal =-9100.705 grad(E)=34.948 E(BOND)=2263.987 E(ANGL)=2033.074 | | E(DIHE)=1488.858 E(IMPR)=237.967 E(VDW )=348.328 E(ELEC)=-15527.506 | | E(HARM)=0.000 E(CDIH)=18.595 E(NCS )=0.000 E(NOE )=35.993 | | 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)=55.323 E(kin)=59.854 temperature=4.124 | | Etotal =82.899 grad(E)=0.235 E(BOND)=40.662 E(ANGL)=26.752 | | E(DIHE)=14.115 E(IMPR)=7.962 E(VDW )=27.533 E(ELEC)=37.545 | | E(HARM)=0.000 E(CDIH)=4.094 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1369.568 E(kin)=7265.958 temperature=500.636 | | Etotal =-8635.526 grad(E)=35.445 E(BOND)=2318.410 E(ANGL)=2059.266 | | E(DIHE)=1534.626 E(IMPR)=233.818 E(VDW )=466.113 E(ELEC)=-15299.797 | | E(HARM)=0.000 E(CDIH)=19.669 E(NCS )=0.000 E(NOE )=32.370 | | 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 1050 steps ----------------------- | E(kin)+E(total)=463.977 E(kin)=56.425 temperature=3.888 | | Etotal =462.739 grad(E)=0.657 E(BOND)=81.265 E(ANGL)=50.039 | | E(DIHE)=70.694 E(IMPR)=17.760 E(VDW )=108.472 E(ELEC)=315.247 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=5.994 | | 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 577795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1966.976 E(kin)=7200.805 temperature=496.147 | | Etotal =-9167.781 grad(E)=34.637 E(BOND)=2287.265 E(ANGL)=2057.911 | | E(DIHE)=1517.682 E(IMPR)=235.041 E(VDW )=320.611 E(ELEC)=-15639.524 | | E(HARM)=0.000 E(CDIH)=22.815 E(NCS )=0.000 E(NOE )=30.419 | | 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)=-1904.314 E(kin)=7259.143 temperature=500.167 | | Etotal =-9163.457 grad(E)=34.819 E(BOND)=2252.724 E(ANGL)=2001.967 | | E(DIHE)=1509.505 E(IMPR)=233.697 E(VDW )=329.028 E(ELEC)=-15543.951 | | E(HARM)=0.000 E(CDIH)=17.964 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 50 steps ----------------------- | E(kin)+E(total)=50.267 E(kin)=54.197 temperature=3.734 | | Etotal =69.843 grad(E)=0.170 E(BOND)=32.580 E(ANGL)=26.297 | | E(DIHE)=10.054 E(IMPR)=5.885 E(VDW )=23.628 E(ELEC)=42.734 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=3.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1393.875 E(kin)=7265.648 temperature=500.615 | | Etotal =-8659.523 grad(E)=35.417 E(BOND)=2315.424 E(ANGL)=2056.662 | | E(DIHE)=1533.484 E(IMPR)=233.812 E(VDW )=459.882 E(ELEC)=-15310.895 | | E(HARM)=0.000 E(CDIH)=19.591 E(NCS )=0.000 E(NOE )=32.517 | | 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 1100 steps ----------------------- | E(kin)+E(total)=466.916 E(kin)=56.344 temperature=3.882 | | Etotal =465.520 grad(E)=0.656 E(BOND)=80.865 E(ANGL)=50.636 | | E(DIHE)=69.299 E(IMPR)=17.397 E(VDW )=109.873 E(ELEC)=312.303 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1983.808 E(kin)=7229.925 temperature=498.153 | | Etotal =-9213.733 grad(E)=34.705 E(BOND)=2260.939 E(ANGL)=1982.704 | | E(DIHE)=1505.544 E(IMPR)=223.939 E(VDW )=411.102 E(ELEC)=-15648.488 | | E(HARM)=0.000 E(CDIH)=15.835 E(NCS )=0.000 E(NOE )=34.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1936.238 E(kin)=7259.617 temperature=500.199 | | Etotal =-9195.855 grad(E)=34.796 E(BOND)=2254.562 E(ANGL)=2015.791 | | E(DIHE)=1514.200 E(IMPR)=227.558 E(VDW )=390.438 E(ELEC)=-15652.603 | | E(HARM)=0.000 E(CDIH)=18.835 E(NCS )=0.000 E(NOE )=35.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.061 E(kin)=38.508 temperature=2.653 | | Etotal =51.244 grad(E)=0.108 E(BOND)=37.319 E(ANGL)=39.505 | | E(DIHE)=5.470 E(IMPR)=11.254 E(VDW )=23.018 E(ELEC)=45.874 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1417.456 E(kin)=7265.386 temperature=500.597 | | Etotal =-8682.842 grad(E)=35.390 E(BOND)=2312.778 E(ANGL)=2054.885 | | E(DIHE)=1532.645 E(IMPR)=233.540 E(VDW )=456.863 E(ELEC)=-15325.752 | | E(HARM)=0.000 E(CDIH)=19.558 E(NCS )=0.000 E(NOE )=32.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=469.921 E(kin)=55.701 temperature=3.838 | | Etotal =468.363 grad(E)=0.654 E(BOND)=80.433 E(ANGL)=50.890 | | E(DIHE)=67.900 E(IMPR)=17.223 E(VDW )=108.494 E(ELEC)=313.433 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=5.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1736.703 E(kin)=7286.521 temperature=502.053 | | Etotal =-9023.224 grad(E)=34.759 E(BOND)=2211.639 E(ANGL)=2115.564 | | E(DIHE)=1511.051 E(IMPR)=227.830 E(VDW )=223.051 E(ELEC)=-15365.790 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=39.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.264 E(kin)=7228.065 temperature=498.025 | | Etotal =-9082.329 grad(E)=34.824 E(BOND)=2249.459 E(ANGL)=2018.130 | | E(DIHE)=1517.852 E(IMPR)=223.807 E(VDW )=298.018 E(ELEC)=-15446.629 | | E(HARM)=0.000 E(CDIH)=20.730 E(NCS )=0.000 E(NOE )=36.303 | | 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)=81.411 E(kin)=38.188 temperature=2.631 | | Etotal =86.426 grad(E)=0.190 E(BOND)=42.653 E(ANGL)=39.847 | | E(DIHE)=7.628 E(IMPR)=11.701 E(VDW )=60.230 E(ELEC)=111.460 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=2.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1435.656 E(kin)=7263.831 temperature=500.490 | | Etotal =-8699.487 grad(E)=35.366 E(BOND)=2310.139 E(ANGL)=2053.353 | | E(DIHE)=1532.029 E(IMPR)=233.135 E(VDW )=450.244 E(ELEC)=-15330.788 | | E(HARM)=0.000 E(CDIH)=19.607 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 1200 steps ----------------------- | E(kin)+E(total)=468.529 E(kin)=55.585 temperature=3.830 | | Etotal =465.733 grad(E)=0.651 E(BOND)=80.224 E(ANGL)=51.010 | | E(DIHE)=66.554 E(IMPR)=17.139 E(VDW )=111.531 E(ELEC)=308.622 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1825.634 E(kin)=7252.713 temperature=499.724 | | Etotal =-9078.347 grad(E)=35.312 E(BOND)=2249.157 E(ANGL)=2079.929 | | E(DIHE)=1521.805 E(IMPR)=235.735 E(VDW )=226.033 E(ELEC)=-15446.187 | | E(HARM)=0.000 E(CDIH)=24.084 E(NCS )=0.000 E(NOE )=31.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1831.370 E(kin)=7268.327 temperature=500.799 | | Etotal =-9099.698 grad(E)=34.981 E(BOND)=2254.606 E(ANGL)=2047.950 | | E(DIHE)=1517.374 E(IMPR)=236.537 E(VDW )=268.097 E(ELEC)=-15478.650 | | E(HARM)=0.000 E(CDIH)=22.258 E(NCS )=0.000 E(NOE )=32.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.202 E(kin)=47.172 temperature=3.250 | | Etotal =63.988 grad(E)=0.280 E(BOND)=33.209 E(ANGL)=24.386 | | E(DIHE)=11.368 E(IMPR)=3.530 E(VDW )=24.583 E(ELEC)=67.588 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1451.485 E(kin)=7264.011 temperature=500.502 | | Etotal =-8715.495 grad(E)=35.351 E(BOND)=2307.918 E(ANGL)=2053.137 | | E(DIHE)=1531.443 E(IMPR)=233.271 E(VDW )=442.958 E(ELEC)=-15336.703 | | E(HARM)=0.000 E(CDIH)=19.713 E(NCS )=0.000 E(NOE )=32.767 | | 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 1250 steps ----------------------- | E(kin)+E(total)=465.706 E(kin)=55.280 temperature=3.809 | | Etotal =463.190 grad(E)=0.645 E(BOND)=79.630 E(ANGL)=50.228 | | E(DIHE)=65.312 E(IMPR)=16.821 E(VDW )=115.064 E(ELEC)=304.073 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=5.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1790.896 E(kin)=7180.546 temperature=494.751 | | Etotal =-8971.441 grad(E)=35.342 E(BOND)=2283.087 E(ANGL)=2091.067 | | E(DIHE)=1523.677 E(IMPR)=234.505 E(VDW )=278.453 E(ELEC)=-15427.366 | | E(HARM)=0.000 E(CDIH)=11.319 E(NCS )=0.000 E(NOE )=33.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1909.272 E(kin)=7250.134 temperature=499.546 | | Etotal =-9159.406 grad(E)=34.897 E(BOND)=2250.920 E(ANGL)=2036.075 | | E(DIHE)=1519.930 E(IMPR)=239.572 E(VDW )=251.051 E(ELEC)=-15507.004 | | E(HARM)=0.000 E(CDIH)=20.731 E(NCS )=0.000 E(NOE )=29.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.186 E(kin)=55.639 temperature=3.834 | | Etotal =81.535 grad(E)=0.273 E(BOND)=34.465 E(ANGL)=29.832 | | E(DIHE)=10.291 E(IMPR)=6.066 E(VDW )=22.391 E(ELEC)=44.247 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1469.092 E(kin)=7263.477 temperature=500.465 | | Etotal =-8732.569 grad(E)=35.334 E(BOND)=2305.726 E(ANGL)=2052.481 | | E(DIHE)=1531.000 E(IMPR)=233.513 E(VDW )=435.577 E(ELEC)=-15343.253 | | E(HARM)=0.000 E(CDIH)=19.752 E(NCS )=0.000 E(NOE )=32.634 | | 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 1300 steps ----------------------- | E(kin)+E(total)=465.188 E(kin)=55.358 temperature=3.814 | | Etotal =462.425 grad(E)=0.641 E(BOND)=79.138 E(ANGL)=49.707 | | E(DIHE)=64.114 E(IMPR)=16.582 E(VDW )=118.793 E(ELEC)=300.086 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1688.096 E(kin)=7222.316 temperature=497.629 | | Etotal =-8910.412 grad(E)=35.434 E(BOND)=2315.621 E(ANGL)=2015.155 | | E(DIHE)=1501.752 E(IMPR)=226.893 E(VDW )=278.352 E(ELEC)=-15300.372 | | E(HARM)=0.000 E(CDIH)=22.077 E(NCS )=0.000 E(NOE )=30.111 | | 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)=-1750.794 E(kin)=7245.422 temperature=499.221 | | Etotal =-8996.216 grad(E)=35.111 E(BOND)=2274.121 E(ANGL)=2051.039 | | E(DIHE)=1515.718 E(IMPR)=237.704 E(VDW )=227.191 E(ELEC)=-15351.333 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=28.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.978 E(kin)=39.884 temperature=2.748 | | Etotal =46.819 grad(E)=0.235 E(BOND)=34.850 E(ANGL)=32.527 | | E(DIHE)=9.764 E(IMPR)=7.486 E(VDW )=38.878 E(ELEC)=44.694 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=2.300 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1479.526 E(kin)=7262.808 temperature=500.419 | | Etotal =-8742.334 grad(E)=35.325 E(BOND)=2304.555 E(ANGL)=2052.428 | | E(DIHE)=1530.434 E(IMPR)=233.668 E(VDW )=427.859 E(ELEC)=-15343.552 | | E(HARM)=0.000 E(CDIH)=19.794 E(NCS )=0.000 E(NOE )=32.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=459.599 E(kin)=54.969 temperature=3.787 | | Etotal =456.593 grad(E)=0.632 E(BOND)=78.176 E(ANGL)=49.179 | | E(DIHE)=63.009 E(IMPR)=16.355 E(VDW )=123.263 E(ELEC)=294.606 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=5.784 | | 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 575703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1851.677 E(kin)=7266.034 temperature=500.641 | | Etotal =-9117.712 grad(E)=34.669 E(BOND)=2265.758 E(ANGL)=1961.174 | | E(DIHE)=1480.511 E(IMPR)=223.375 E(VDW )=317.672 E(ELEC)=-15408.872 | | E(HARM)=0.000 E(CDIH)=14.900 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.010 E(kin)=7276.632 temperature=501.372 | | Etotal =-8985.642 grad(E)=35.171 E(BOND)=2278.581 E(ANGL)=2053.316 | | E(DIHE)=1486.471 E(IMPR)=240.191 E(VDW )=296.176 E(ELEC)=-15392.488 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=31.189 | | 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)=74.523 E(kin)=56.058 temperature=3.862 | | Etotal =101.437 grad(E)=0.341 E(BOND)=37.751 E(ANGL)=41.488 | | E(DIHE)=9.986 E(IMPR)=13.415 E(VDW )=28.190 E(ELEC)=49.637 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1487.721 E(kin)=7263.302 temperature=500.453 | | Etotal =-8751.023 grad(E)=35.320 E(BOND)=2303.628 E(ANGL)=2052.459 | | E(DIHE)=1528.864 E(IMPR)=233.901 E(VDW )=423.156 E(ELEC)=-15345.300 | | E(HARM)=0.000 E(CDIH)=19.834 E(NCS )=0.000 E(NOE )=32.434 | | 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 1400 steps ----------------------- | E(kin)+E(total)=453.541 E(kin)=55.068 temperature=3.794 | | Etotal =451.041 grad(E)=0.625 E(BOND)=77.249 E(ANGL)=48.925 | | E(DIHE)=62.438 E(IMPR)=16.304 E(VDW )=123.599 E(ELEC)=289.592 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=5.796 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1736.374 E(kin)=7269.288 temperature=500.866 | | Etotal =-9005.662 grad(E)=34.597 E(BOND)=2209.782 E(ANGL)=2040.931 | | E(DIHE)=1500.230 E(IMPR)=237.168 E(VDW )=202.055 E(ELEC)=-15246.898 | | E(HARM)=0.000 E(CDIH)=19.387 E(NCS )=0.000 E(NOE )=31.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.466 E(kin)=7242.582 temperature=499.026 | | Etotal =-9015.048 grad(E)=35.087 E(BOND)=2263.875 E(ANGL)=2022.707 | | E(DIHE)=1493.007 E(IMPR)=230.455 E(VDW )=228.926 E(ELEC)=-15305.262 | | E(HARM)=0.000 E(CDIH)=20.458 E(NCS )=0.000 E(NOE )=30.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.464 E(kin)=45.100 temperature=3.107 | | Etotal =44.819 grad(E)=0.248 E(BOND)=32.210 E(ANGL)=32.576 | | E(DIHE)=10.320 E(IMPR)=4.476 E(VDW )=44.195 E(ELEC)=31.733 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1497.540 E(kin)=7262.587 temperature=500.404 | | Etotal =-8760.128 grad(E)=35.312 E(BOND)=2302.257 E(ANGL)=2051.433 | | E(DIHE)=1527.627 E(IMPR)=233.782 E(VDW )=416.458 E(ELEC)=-15343.919 | | E(HARM)=0.000 E(CDIH)=19.855 E(NCS )=0.000 E(NOE )=32.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=448.703 E(kin)=54.885 temperature=3.782 | | Etotal =445.884 grad(E)=0.617 E(BOND)=76.485 E(ANGL)=48.756 | | E(DIHE)=61.730 E(IMPR)=16.054 E(VDW )=126.781 E(ELEC)=284.710 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=5.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1874.307 E(kin)=7207.052 temperature=496.577 | | Etotal =-9081.359 grad(E)=35.221 E(BOND)=2306.500 E(ANGL)=2031.141 | | E(DIHE)=1493.078 E(IMPR)=237.134 E(VDW )=333.456 E(ELEC)=-15531.509 | | E(HARM)=0.000 E(CDIH)=20.783 E(NCS )=0.000 E(NOE )=28.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1808.273 E(kin)=7273.986 temperature=501.189 | | Etotal =-9082.259 grad(E)=35.156 E(BOND)=2275.745 E(ANGL)=1995.916 | | E(DIHE)=1483.371 E(IMPR)=233.128 E(VDW )=269.314 E(ELEC)=-15385.897 | | E(HARM)=0.000 E(CDIH)=19.447 E(NCS )=0.000 E(NOE )=26.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.469 E(kin)=45.366 temperature=3.126 | | Etotal =79.927 grad(E)=0.207 E(BOND)=33.227 E(ANGL)=27.503 | | E(DIHE)=6.278 E(IMPR)=9.714 E(VDW )=43.659 E(ELEC)=90.715 | | E(HARM)=0.000 E(CDIH)=3.529 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 1500 steps ----------------------------- | E(kin)+E(total)=-1507.898 E(kin)=7262.967 temperature=500.430 | | Etotal =-8770.865 grad(E)=35.307 E(BOND)=2301.373 E(ANGL)=2049.583 | | E(DIHE)=1526.152 E(IMPR)=233.761 E(VDW )=411.554 E(ELEC)=-15345.318 | | E(HARM)=0.000 E(CDIH)=19.842 E(NCS )=0.000 E(NOE )=32.189 | | 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 1500 steps ----------------------- | E(kin)+E(total)=444.864 E(kin)=54.633 temperature=3.764 | | Etotal =442.428 grad(E)=0.608 E(BOND)=75.594 E(ANGL)=49.219 | | E(DIHE)=61.221 E(IMPR)=15.884 E(VDW )=127.667 E(ELEC)=280.515 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=5.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1794.407 E(kin)=7314.605 temperature=503.988 | | Etotal =-9109.012 grad(E)=35.118 E(BOND)=2285.698 E(ANGL)=2000.261 | | E(DIHE)=1481.539 E(IMPR)=247.265 E(VDW )=229.772 E(ELEC)=-15409.623 | | E(HARM)=0.000 E(CDIH)=22.108 E(NCS )=0.000 E(NOE )=33.968 | | 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)=-1819.188 E(kin)=7249.451 temperature=499.499 | | Etotal =-9068.639 grad(E)=35.144 E(BOND)=2275.939 E(ANGL)=1991.720 | | E(DIHE)=1495.992 E(IMPR)=239.960 E(VDW )=311.524 E(ELEC)=-15437.554 | | E(HARM)=0.000 E(CDIH)=23.170 E(NCS )=0.000 E(NOE )=30.611 | | 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)=42.460 E(kin)=36.734 temperature=2.531 | | Etotal =50.376 grad(E)=0.150 E(BOND)=31.556 E(ANGL)=25.644 | | E(DIHE)=9.629 E(IMPR)=7.127 E(VDW )=30.079 E(ELEC)=40.776 | | E(HARM)=0.000 E(CDIH)=4.642 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1517.940 E(kin)=7262.531 temperature=500.400 | | Etotal =-8780.471 grad(E)=35.301 E(BOND)=2300.553 E(ANGL)=2047.716 | | E(DIHE)=1525.179 E(IMPR)=233.961 E(VDW )=408.327 E(ELEC)=-15348.294 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=32.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=441.139 E(kin)=54.200 temperature=3.734 | | Etotal =438.495 grad(E)=0.600 E(BOND)=74.716 E(ANGL)=49.700 | | E(DIHE)=60.485 E(IMPR)=15.716 E(VDW )=126.943 E(ELEC)=276.532 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=5.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1862.255 E(kin)=7256.329 temperature=499.973 | | Etotal =-9118.584 grad(E)=35.118 E(BOND)=2272.096 E(ANGL)=2002.378 | | E(DIHE)=1511.038 E(IMPR)=233.279 E(VDW )=221.343 E(ELEC)=-15414.061 | | E(HARM)=0.000 E(CDIH)=16.820 E(NCS )=0.000 E(NOE )=38.522 | | 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)=-1841.917 E(kin)=7263.513 temperature=500.468 | | Etotal =-9105.430 grad(E)=35.080 E(BOND)=2264.334 E(ANGL)=2020.158 | | E(DIHE)=1488.289 E(IMPR)=228.277 E(VDW )=265.769 E(ELEC)=-15421.554 | | E(HARM)=0.000 E(CDIH)=19.475 E(NCS )=0.000 E(NOE )=29.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.402 E(kin)=37.582 temperature=2.589 | | Etotal =38.622 grad(E)=0.246 E(BOND)=30.802 E(ANGL)=36.699 | | E(DIHE)=14.938 E(IMPR)=6.433 E(VDW )=38.770 E(ELEC)=47.680 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=5.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1528.064 E(kin)=7262.562 temperature=500.402 | | Etotal =-8790.626 grad(E)=35.294 E(BOND)=2299.421 E(ANGL)=2046.855 | | E(DIHE)=1524.026 E(IMPR)=233.783 E(VDW )=403.872 E(ELEC)=-15350.583 | | E(HARM)=0.000 E(CDIH)=19.934 E(NCS )=0.000 E(NOE )=32.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=437.847 E(kin)=53.759 temperature=3.704 | | Etotal =435.331 grad(E)=0.593 E(BOND)=74.009 E(ANGL)=49.578 | | E(DIHE)=59.936 E(IMPR)=15.542 E(VDW )=127.566 E(ELEC)=272.605 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=5.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1773.746 E(kin)=7157.929 temperature=493.193 | | Etotal =-8931.675 grad(E)=35.345 E(BOND)=2332.041 E(ANGL)=2050.008 | | E(DIHE)=1498.214 E(IMPR)=214.512 E(VDW )=258.510 E(ELEC)=-15327.870 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=29.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.976 E(kin)=7243.350 temperature=499.078 | | Etotal =-9094.326 grad(E)=35.079 E(BOND)=2254.885 E(ANGL)=2033.371 | | E(DIHE)=1498.887 E(IMPR)=219.673 E(VDW )=172.322 E(ELEC)=-15326.398 | | E(HARM)=0.000 E(CDIH)=20.980 E(NCS )=0.000 E(NOE )=31.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.682 E(kin)=35.292 temperature=2.432 | | Etotal =52.562 grad(E)=0.173 E(BOND)=38.420 E(ANGL)=30.465 | | E(DIHE)=5.759 E(IMPR)=7.528 E(VDW )=44.954 E(ELEC)=45.853 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1537.849 E(kin)=7261.980 temperature=500.362 | | Etotal =-8799.829 grad(E)=35.288 E(BOND)=2298.071 E(ANGL)=2046.446 | | E(DIHE)=1523.265 E(IMPR)=233.355 E(VDW )=396.855 E(ELEC)=-15349.850 | | E(HARM)=0.000 E(CDIH)=19.966 E(NCS )=0.000 E(NOE )=32.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=434.726 E(kin)=53.395 temperature=3.679 | | Etotal =431.930 grad(E)=0.586 E(BOND)=73.582 E(ANGL)=49.162 | | E(DIHE)=59.186 E(IMPR)=15.550 E(VDW )=131.973 E(ELEC)=268.594 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1776.830 E(kin)=7275.358 temperature=501.284 | | Etotal =-9052.188 grad(E)=35.188 E(BOND)=2286.106 E(ANGL)=1971.398 | | E(DIHE)=1455.356 E(IMPR)=229.744 E(VDW )=304.704 E(ELEC)=-15342.912 | | E(HARM)=0.000 E(CDIH)=17.244 E(NCS )=0.000 E(NOE )=26.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1768.607 E(kin)=7259.710 temperature=500.206 | | Etotal =-9028.317 grad(E)=35.285 E(BOND)=2272.533 E(ANGL)=2031.115 | | E(DIHE)=1476.693 E(IMPR)=237.260 E(VDW )=278.885 E(ELEC)=-15371.927 | | E(HARM)=0.000 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=30.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.635 E(kin)=40.531 temperature=2.793 | | Etotal =42.793 grad(E)=0.192 E(BOND)=36.316 E(ANGL)=26.688 | | E(DIHE)=11.856 E(IMPR)=8.097 E(VDW )=24.016 E(ELEC)=31.379 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=3.786 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1544.636 E(kin)=7261.913 temperature=500.357 | | Etotal =-8806.549 grad(E)=35.288 E(BOND)=2297.320 E(ANGL)=2045.996 | | E(DIHE)=1521.895 E(IMPR)=233.470 E(VDW )=393.386 E(ELEC)=-15350.500 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=32.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=430.072 E(kin)=53.063 temperature=3.656 | | Etotal =427.342 grad(E)=0.578 E(BOND)=72.887 E(ANGL)=48.719 | | E(DIHE)=58.873 E(IMPR)=15.396 E(VDW )=131.601 E(ELEC)=264.695 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=5.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1808.786 E(kin)=7187.779 temperature=495.250 | | Etotal =-8996.566 grad(E)=35.549 E(BOND)=2292.975 E(ANGL)=2006.786 | | E(DIHE)=1503.261 E(IMPR)=228.081 E(VDW )=214.305 E(ELEC)=-15290.627 | | E(HARM)=0.000 E(CDIH)=22.218 E(NCS )=0.000 E(NOE )=26.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1767.147 E(kin)=7259.350 temperature=500.181 | | Etotal =-9026.496 grad(E)=35.345 E(BOND)=2282.192 E(ANGL)=2041.766 | | E(DIHE)=1481.515 E(IMPR)=228.696 E(VDW )=261.102 E(ELEC)=-15371.783 | | E(HARM)=0.000 E(CDIH)=18.562 E(NCS )=0.000 E(NOE )=31.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.738 E(kin)=42.126 temperature=2.903 | | Etotal =47.424 grad(E)=0.221 E(BOND)=39.025 E(ANGL)=36.139 | | E(DIHE)=11.268 E(IMPR)=4.711 E(VDW )=38.828 E(ELEC)=33.607 | | E(HARM)=0.000 E(CDIH)=4.919 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1550.994 E(kin)=7261.840 temperature=500.352 | | Etotal =-8812.833 grad(E)=35.289 E(BOND)=2296.888 E(ANGL)=2045.875 | | E(DIHE)=1520.741 E(IMPR)=233.334 E(VDW )=389.606 E(ELEC)=-15351.108 | | E(HARM)=0.000 E(CDIH)=19.840 E(NCS )=0.000 E(NOE )=31.991 | | 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 1750 steps ----------------------- | E(kin)+E(total)=425.522 E(kin)=52.783 temperature=3.637 | | Etotal =422.860 grad(E)=0.571 E(BOND)=72.185 E(ANGL)=48.410 | | E(DIHE)=58.446 E(IMPR)=15.217 E(VDW )=131.730 E(ELEC)=260.973 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=5.695 | | 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 578457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1881.802 E(kin)=7228.996 temperature=498.089 | | Etotal =-9110.797 grad(E)=35.362 E(BOND)=2262.334 E(ANGL)=1996.098 | | E(DIHE)=1507.440 E(IMPR)=218.736 E(VDW )=314.342 E(ELEC)=-15453.388 | | E(HARM)=0.000 E(CDIH)=18.063 E(NCS )=0.000 E(NOE )=25.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1831.078 E(kin)=7266.206 temperature=500.653 | | Etotal =-9097.284 grad(E)=35.255 E(BOND)=2280.457 E(ANGL)=2022.381 | | E(DIHE)=1493.000 E(IMPR)=228.455 E(VDW )=257.005 E(ELEC)=-15430.524 | | E(HARM)=0.000 E(CDIH)=21.383 E(NCS )=0.000 E(NOE )=30.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.365 E(kin)=33.317 temperature=2.296 | | Etotal =50.555 grad(E)=0.191 E(BOND)=34.338 E(ANGL)=31.523 | | E(DIHE)=8.864 E(IMPR)=5.323 E(VDW )=63.207 E(ELEC)=88.558 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=4.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1558.774 E(kin)=7261.961 temperature=500.361 | | Etotal =-8820.735 grad(E)=35.288 E(BOND)=2296.432 E(ANGL)=2045.222 | | E(DIHE)=1519.971 E(IMPR)=233.198 E(VDW )=385.923 E(ELEC)=-15353.314 | | E(HARM)=0.000 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=31.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=422.138 E(kin)=52.345 temperature=3.607 | | Etotal =419.642 grad(E)=0.564 E(BOND)=71.456 E(ANGL)=48.176 | | E(DIHE)=57.827 E(IMPR)=15.051 E(VDW )=132.123 E(ELEC)=258.076 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1762.977 E(kin)=7301.005 temperature=503.051 | | Etotal =-9063.982 grad(E)=35.238 E(BOND)=2260.133 E(ANGL)=2021.192 | | E(DIHE)=1475.709 E(IMPR)=213.465 E(VDW )=274.044 E(ELEC)=-15362.370 | | E(HARM)=0.000 E(CDIH)=24.267 E(NCS )=0.000 E(NOE )=29.577 | | 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)=-1799.159 E(kin)=7243.762 temperature=499.107 | | Etotal =-9042.920 grad(E)=35.360 E(BOND)=2291.003 E(ANGL)=2029.597 | | E(DIHE)=1489.453 E(IMPR)=211.438 E(VDW )=289.869 E(ELEC)=-15400.111 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=28.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.344 E(kin)=42.569 temperature=2.933 | | Etotal =65.917 grad(E)=0.317 E(BOND)=46.065 E(ANGL)=32.463 | | E(DIHE)=7.152 E(IMPR)=9.993 E(VDW )=23.722 E(ELEC)=41.611 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1565.271 E(kin)=7261.469 temperature=500.327 | | Etotal =-8826.740 grad(E)=35.290 E(BOND)=2296.285 E(ANGL)=2044.800 | | E(DIHE)=1519.146 E(IMPR)=232.610 E(VDW )=383.327 E(ELEC)=-15354.578 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=31.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=418.322 E(kin)=52.189 temperature=3.596 | | Etotal =415.639 grad(E)=0.559 E(BOND)=70.895 E(ANGL)=47.886 | | E(DIHE)=57.267 E(IMPR)=15.348 E(VDW )=131.311 E(ELEC)=254.769 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=5.649 | | 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 581505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1764.569 E(kin)=7289.057 temperature=502.228 | | Etotal =-9053.626 grad(E)=35.241 E(BOND)=2237.761 E(ANGL)=1898.593 | | E(DIHE)=1485.759 E(IMPR)=221.888 E(VDW )=245.640 E(ELEC)=-15202.983 | | E(HARM)=0.000 E(CDIH)=29.417 E(NCS )=0.000 E(NOE )=30.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.367 E(kin)=7256.573 temperature=499.990 | | Etotal =-9027.940 grad(E)=35.363 E(BOND)=2294.127 E(ANGL)=1996.414 | | E(DIHE)=1489.152 E(IMPR)=204.511 E(VDW )=254.250 E(ELEC)=-15312.994 | | E(HARM)=0.000 E(CDIH)=19.653 E(NCS )=0.000 E(NOE )=26.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.575 E(kin)=32.550 temperature=2.243 | | Etotal =32.523 grad(E)=0.134 E(BOND)=37.046 E(ANGL)=38.693 | | E(DIHE)=5.761 E(IMPR)=5.934 E(VDW )=26.433 E(ELEC)=42.700 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=3.417 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1570.694 E(kin)=7261.340 temperature=500.318 | | Etotal =-8832.034 grad(E)=35.292 E(BOND)=2296.228 E(ANGL)=2043.526 | | E(DIHE)=1518.356 E(IMPR)=231.871 E(VDW )=379.930 E(ELEC)=-15353.484 | | E(HARM)=0.000 E(CDIH)=19.798 E(NCS )=0.000 E(NOE )=31.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=414.104 E(kin)=51.774 temperature=3.567 | | Etotal =411.430 grad(E)=0.552 E(BOND)=70.214 E(ANGL)=48.292 | | E(DIHE)=56.719 E(IMPR)=15.828 E(VDW )=131.279 E(ELEC)=251.578 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=5.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1719.015 E(kin)=7321.767 temperature=504.481 | | Etotal =-9040.781 grad(E)=35.069 E(BOND)=2228.745 E(ANGL)=2018.553 | | E(DIHE)=1475.004 E(IMPR)=228.703 E(VDW )=328.510 E(ELEC)=-15370.122 | | E(HARM)=0.000 E(CDIH)=14.852 E(NCS )=0.000 E(NOE )=34.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.904 E(kin)=7251.900 temperature=499.668 | | Etotal =-8964.804 grad(E)=35.389 E(BOND)=2302.421 E(ANGL)=2010.485 | | E(DIHE)=1477.976 E(IMPR)=235.227 E(VDW )=304.241 E(ELEC)=-15345.930 | | E(HARM)=0.000 E(CDIH)=22.323 E(NCS )=0.000 E(NOE )=28.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.497 E(kin)=41.849 temperature=2.883 | | Etotal =45.253 grad(E)=0.231 E(BOND)=37.762 E(ANGL)=32.930 | | E(DIHE)=8.017 E(IMPR)=4.723 E(VDW )=23.519 E(ELEC)=44.121 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=5.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1574.341 E(kin)=7261.098 temperature=500.301 | | Etotal =-8835.439 grad(E)=35.295 E(BOND)=2296.387 E(ANGL)=2042.679 | | E(DIHE)=1517.321 E(IMPR)=231.957 E(VDW )=377.989 E(ELEC)=-15353.290 | | E(HARM)=0.000 E(CDIH)=19.862 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=409.405 E(kin)=51.565 temperature=3.553 | | Etotal =406.727 grad(E)=0.547 E(BOND)=69.578 E(ANGL)=48.243 | | E(DIHE)=56.365 E(IMPR)=15.651 E(VDW )=130.190 E(ELEC)=248.435 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1765.467 E(kin)=7305.107 temperature=503.334 | | Etotal =-9070.575 grad(E)=35.308 E(BOND)=2274.329 E(ANGL)=1998.755 | | E(DIHE)=1449.306 E(IMPR)=213.124 E(VDW )=196.396 E(ELEC)=-15244.954 | | E(HARM)=0.000 E(CDIH)=20.921 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.742 E(kin)=7262.558 temperature=500.402 | | Etotal =-9017.300 grad(E)=35.335 E(BOND)=2287.028 E(ANGL)=2018.488 | | E(DIHE)=1454.726 E(IMPR)=222.059 E(VDW )=255.185 E(ELEC)=-15303.322 | | E(HARM)=0.000 E(CDIH)=18.866 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.733 E(kin)=42.474 temperature=2.927 | | Etotal =45.383 grad(E)=0.258 E(BOND)=39.946 E(ANGL)=32.807 | | E(DIHE)=9.242 E(IMPR)=4.585 E(VDW )=50.354 E(ELEC)=74.787 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1578.851 E(kin)=7261.135 temperature=500.304 | | Etotal =-8839.985 grad(E)=35.296 E(BOND)=2296.153 E(ANGL)=2042.074 | | E(DIHE)=1515.756 E(IMPR)=231.709 E(VDW )=374.919 E(ELEC)=-15352.041 | | E(HARM)=0.000 E(CDIH)=19.838 E(NCS )=0.000 E(NOE )=31.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=405.252 E(kin)=51.357 temperature=3.539 | | Etotal =402.677 grad(E)=0.541 E(BOND)=69.008 E(ANGL)=48.067 | | E(DIHE)=56.526 E(IMPR)=15.548 E(VDW )=130.218 E(ELEC)=245.719 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=5.665 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00474 -0.00458 -0.00220 ang. mom. [amu A/ps] : 29898.01987-234080.19700 187359.35351 kin. ener. [Kcal/mol] : 0.01403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/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 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 583019 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)=-715.876 E(kin)=7289.460 temperature=502.256 | | Etotal =-8005.336 grad(E)=34.817 E(BOND)=2232.211 E(ANGL)=2054.658 | | E(DIHE)=2415.510 E(IMPR)=298.374 E(VDW )=196.396 E(ELEC)=-15244.954 | | E(HARM)=0.000 E(CDIH)=20.921 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 | ------------------------------------------------------------------------------- NBONDS: found 582881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-933.183 E(kin)=7310.815 temperature=503.727 | | Etotal =-8243.997 grad(E)=35.349 E(BOND)=2294.841 E(ANGL)=1988.495 | | E(DIHE)=2318.395 E(IMPR)=261.609 E(VDW )=255.302 E(ELEC)=-15416.526 | | E(HARM)=0.000 E(CDIH)=23.831 E(NCS )=0.000 E(NOE )=30.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-768.506 E(kin)=7285.350 temperature=501.972 | | Etotal =-8053.855 grad(E)=35.832 E(BOND)=2336.697 E(ANGL)=2035.641 | | E(DIHE)=2347.990 E(IMPR)=264.874 E(VDW )=254.775 E(ELEC)=-15344.602 | | E(HARM)=0.000 E(CDIH)=19.091 E(NCS )=0.000 E(NOE )=31.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.379 E(kin)=73.620 temperature=5.073 | | Etotal =128.537 grad(E)=0.467 E(BOND)=60.954 E(ANGL)=41.475 | | E(DIHE)=27.503 E(IMPR)=13.800 E(VDW )=22.484 E(ELEC)=69.353 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=4.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-824.158 E(kin)=7303.552 temperature=503.227 | | Etotal =-8127.710 grad(E)=35.388 E(BOND)=2232.225 E(ANGL)=2031.684 | | E(DIHE)=2316.887 E(IMPR)=252.206 E(VDW )=183.491 E(ELEC)=-15213.186 | | E(HARM)=0.000 E(CDIH)=32.801 E(NCS )=0.000 E(NOE )=36.183 | | 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)=-911.750 E(kin)=7243.803 temperature=499.110 | | Etotal =-8155.553 grad(E)=35.653 E(BOND)=2316.719 E(ANGL)=2017.346 | | E(DIHE)=2309.802 E(IMPR)=262.918 E(VDW )=241.792 E(ELEC)=-15358.362 | | E(HARM)=0.000 E(CDIH)=23.212 E(NCS )=0.000 E(NOE )=31.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.851 E(kin)=56.692 temperature=3.906 | | Etotal =82.819 grad(E)=0.329 E(BOND)=54.140 E(ANGL)=29.422 | | E(DIHE)=11.751 E(IMPR)=8.246 E(VDW )=30.085 E(ELEC)=80.265 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=5.126 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-840.128 E(kin)=7264.576 temperature=500.541 | | Etotal =-8104.704 grad(E)=35.743 E(BOND)=2326.708 E(ANGL)=2026.493 | | E(DIHE)=2328.896 E(IMPR)=263.896 E(VDW )=248.284 E(ELEC)=-15351.482 | | E(HARM)=0.000 E(CDIH)=21.152 E(NCS )=0.000 E(NOE )=31.350 | | 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 100 steps ----------------------- | E(kin)+E(total)=106.275 E(kin)=68.910 temperature=4.748 | | Etotal =119.482 grad(E)=0.414 E(BOND)=58.507 E(ANGL)=37.102 | | E(DIHE)=28.493 E(IMPR)=11.410 E(VDW )=27.340 E(ELEC)=75.323 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=5.001 | | 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 580792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-876.106 E(kin)=7288.277 temperature=502.174 | | Etotal =-8164.383 grad(E)=35.654 E(BOND)=2352.855 E(ANGL)=2031.381 | | E(DIHE)=2305.602 E(IMPR)=255.765 E(VDW )=202.263 E(ELEC)=-15364.549 | | E(HARM)=0.000 E(CDIH)=17.990 E(NCS )=0.000 E(NOE )=34.310 | | 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)=-840.192 E(kin)=7263.163 temperature=500.444 | | Etotal =-8103.356 grad(E)=35.774 E(BOND)=2338.730 E(ANGL)=2019.919 | | E(DIHE)=2314.370 E(IMPR)=253.716 E(VDW )=161.101 E(ELEC)=-15246.458 | | E(HARM)=0.000 E(CDIH)=19.170 E(NCS )=0.000 E(NOE )=36.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.069 E(kin)=44.950 temperature=3.097 | | Etotal =50.702 grad(E)=0.244 E(BOND)=51.652 E(ANGL)=26.535 | | E(DIHE)=10.028 E(IMPR)=5.926 E(VDW )=18.834 E(ELEC)=46.771 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-840.150 E(kin)=7264.105 temperature=500.509 | | Etotal =-8104.255 grad(E)=35.753 E(BOND)=2330.715 E(ANGL)=2024.302 | | E(DIHE)=2324.054 E(IMPR)=260.503 E(VDW )=219.223 E(ELEC)=-15316.474 | | E(HARM)=0.000 E(CDIH)=20.491 E(NCS )=0.000 E(NOE )=32.932 | | 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 150 steps ----------------------- | E(kin)+E(total)=87.879 E(kin)=61.965 temperature=4.269 | | Etotal =101.856 grad(E)=0.366 E(BOND)=56.599 E(ANGL)=34.089 | | E(DIHE)=24.932 E(IMPR)=11.024 E(VDW )=48.017 E(ELEC)=83.442 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=5.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-886.817 E(kin)=7314.679 temperature=503.993 | | Etotal =-8201.496 grad(E)=35.525 E(BOND)=2351.129 E(ANGL)=1963.553 | | E(DIHE)=2304.252 E(IMPR)=249.372 E(VDW )=252.430 E(ELEC)=-15372.733 | | E(HARM)=0.000 E(CDIH)=23.701 E(NCS )=0.000 E(NOE )=26.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-846.940 E(kin)=7259.223 temperature=500.172 | | Etotal =-8106.163 grad(E)=35.771 E(BOND)=2336.864 E(ANGL)=2023.290 | | E(DIHE)=2321.571 E(IMPR)=254.939 E(VDW )=257.980 E(ELEC)=-15360.008 | | E(HARM)=0.000 E(CDIH)=24.721 E(NCS )=0.000 E(NOE )=34.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.150 E(kin)=53.187 temperature=3.665 | | Etotal =59.833 grad(E)=0.361 E(BOND)=39.260 E(ANGL)=34.275 | | E(DIHE)=9.602 E(IMPR)=7.580 E(VDW )=24.319 E(ELEC)=31.430 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=7.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-841.847 E(kin)=7262.885 temperature=500.424 | | Etotal =-8104.732 grad(E)=35.758 E(BOND)=2332.252 E(ANGL)=2024.049 | | E(DIHE)=2323.433 E(IMPR)=259.112 E(VDW )=228.912 E(ELEC)=-15327.358 | | E(HARM)=0.000 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=33.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=77.452 E(kin)=59.928 temperature=4.129 | | Etotal =93.148 grad(E)=0.365 E(BOND)=52.868 E(ANGL)=34.138 | | E(DIHE)=22.146 E(IMPR)=10.550 E(VDW )=46.462 E(ELEC)=76.317 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.00921 0.03805 -0.01073 ang. mom. [amu A/ps] : 294214.56093-123426.29850 13758.24774 kin. ener. [Kcal/mol] : 0.47945 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1329.605 E(kin)=6758.628 temperature=465.680 | | Etotal =-8088.234 grad(E)=35.072 E(BOND)=2309.286 E(ANGL)=2018.909 | | E(DIHE)=2304.252 E(IMPR)=349.120 E(VDW )=252.430 E(ELEC)=-15372.733 | | E(HARM)=0.000 E(CDIH)=23.701 E(NCS )=0.000 E(NOE )=26.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1556.629 E(kin)=6881.895 temperature=474.174 | | Etotal =-8438.524 grad(E)=34.675 E(BOND)=2245.424 E(ANGL)=1914.307 | | E(DIHE)=2284.698 E(IMPR)=309.574 E(VDW )=301.206 E(ELEC)=-15549.290 | | E(HARM)=0.000 E(CDIH)=21.173 E(NCS )=0.000 E(NOE )=34.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1402.569 E(kin)=6924.522 temperature=477.111 | | Etotal =-8327.092 grad(E)=34.703 E(BOND)=2257.104 E(ANGL)=1944.657 | | E(DIHE)=2293.087 E(IMPR)=304.981 E(VDW )=295.326 E(ELEC)=-15469.597 | | E(HARM)=0.000 E(CDIH)=18.314 E(NCS )=0.000 E(NOE )=29.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.868 E(kin)=53.511 temperature=3.687 | | Etotal =110.309 grad(E)=0.236 E(BOND)=55.359 E(ANGL)=33.774 | | E(DIHE)=9.730 E(IMPR)=15.507 E(VDW )=15.365 E(ELEC)=66.589 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1657.084 E(kin)=7003.122 temperature=482.526 | | Etotal =-8660.206 grad(E)=33.933 E(BOND)=2161.716 E(ANGL)=1863.769 | | E(DIHE)=2269.945 E(IMPR)=296.262 E(VDW )=269.833 E(ELEC)=-15587.271 | | E(HARM)=0.000 E(CDIH)=17.712 E(NCS )=0.000 E(NOE )=47.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1588.158 E(kin)=6908.064 temperature=475.977 | | Etotal =-8496.223 grad(E)=34.481 E(BOND)=2231.513 E(ANGL)=1899.533 | | E(DIHE)=2285.718 E(IMPR)=293.151 E(VDW )=274.416 E(ELEC)=-15531.213 | | E(HARM)=0.000 E(CDIH)=16.627 E(NCS )=0.000 E(NOE )=34.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.621 E(kin)=68.090 temperature=4.692 | | Etotal =76.901 grad(E)=0.440 E(BOND)=57.136 E(ANGL)=41.649 | | E(DIHE)=10.377 E(IMPR)=6.149 E(VDW )=39.731 E(ELEC)=46.177 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=4.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1495.364 E(kin)=6916.293 temperature=476.544 | | Etotal =-8411.657 grad(E)=34.592 E(BOND)=2244.309 E(ANGL)=1922.095 | | E(DIHE)=2289.403 E(IMPR)=299.066 E(VDW )=284.871 E(ELEC)=-15500.405 | | E(HARM)=0.000 E(CDIH)=17.470 E(NCS )=0.000 E(NOE )=31.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.533 E(kin)=61.786 temperature=4.257 | | Etotal =127.249 grad(E)=0.370 E(BOND)=57.691 E(ANGL)=44.122 | | E(DIHE)=10.712 E(IMPR)=13.196 E(VDW )=31.885 E(ELEC)=65.057 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=4.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1647.409 E(kin)=6913.845 temperature=476.375 | | Etotal =-8561.254 grad(E)=34.129 E(BOND)=2210.724 E(ANGL)=1880.355 | | E(DIHE)=2275.874 E(IMPR)=287.995 E(VDW )=298.546 E(ELEC)=-15575.118 | | E(HARM)=0.000 E(CDIH)=26.279 E(NCS )=0.000 E(NOE )=34.089 | | 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)=-1648.536 E(kin)=6892.259 temperature=474.888 | | Etotal =-8540.795 grad(E)=34.348 E(BOND)=2214.155 E(ANGL)=1905.493 | | E(DIHE)=2273.867 E(IMPR)=304.512 E(VDW )=287.821 E(ELEC)=-15574.800 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=28.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.537 E(kin)=54.286 temperature=3.740 | | Etotal =58.787 grad(E)=0.469 E(BOND)=46.974 E(ANGL)=38.327 | | E(DIHE)=7.831 E(IMPR)=8.789 E(VDW )=25.963 E(ELEC)=22.818 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=7.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1546.421 E(kin)=6908.282 temperature=475.992 | | Etotal =-8454.703 grad(E)=34.511 E(BOND)=2234.257 E(ANGL)=1916.561 | | E(DIHE)=2284.224 E(IMPR)=300.882 E(VDW )=285.854 E(ELEC)=-15525.204 | | E(HARM)=0.000 E(CDIH)=18.156 E(NCS )=0.000 E(NOE )=30.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.862 E(kin)=60.462 temperature=4.166 | | Etotal =125.111 grad(E)=0.422 E(BOND)=56.182 E(ANGL)=42.997 | | E(DIHE)=12.271 E(IMPR)=12.183 E(VDW )=30.073 E(ELEC)=65.000 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1769.464 E(kin)=6933.405 temperature=477.723 | | Etotal =-8702.869 grad(E)=33.353 E(BOND)=2178.965 E(ANGL)=1846.545 | | E(DIHE)=2305.944 E(IMPR)=310.602 E(VDW )=189.387 E(ELEC)=-15582.557 | | E(HARM)=0.000 E(CDIH)=19.128 E(NCS )=0.000 E(NOE )=29.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1740.269 E(kin)=6906.861 temperature=475.894 | | Etotal =-8647.130 grad(E)=34.150 E(BOND)=2202.214 E(ANGL)=1882.046 | | E(DIHE)=2286.307 E(IMPR)=291.577 E(VDW )=259.650 E(ELEC)=-15615.963 | | E(HARM)=0.000 E(CDIH)=15.691 E(NCS )=0.000 E(NOE )=31.351 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.998 E(kin)=64.083 temperature=4.415 | | Etotal =73.998 grad(E)=0.554 E(BOND)=55.106 E(ANGL)=44.770 | | E(DIHE)=8.194 E(IMPR)=12.238 E(VDW )=31.262 E(ELEC)=45.633 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=2.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1594.883 E(kin)=6907.927 temperature=475.967 | | Etotal =-8502.810 grad(E)=34.421 E(BOND)=2226.247 E(ANGL)=1907.932 | | E(DIHE)=2284.745 E(IMPR)=298.555 E(VDW )=279.303 E(ELEC)=-15547.894 | | E(HARM)=0.000 E(CDIH)=17.540 E(NCS )=0.000 E(NOE )=30.762 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.799 E(kin)=61.391 temperature=4.230 | | Etotal =141.602 grad(E)=0.484 E(BOND)=57.611 E(ANGL)=45.945 | | E(DIHE)=11.425 E(IMPR)=12.845 E(VDW )=32.425 E(ELEC)=72.345 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=5.039 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.00459 0.02612 0.04101 ang. mom. [amu A/ps] : -21789.70799 -40082.26362-278045.61958 kin. ener. [Kcal/mol] : 0.69389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2100.601 E(kin)=6463.168 temperature=445.323 | | Etotal =-8563.769 grad(E)=32.991 E(BOND)=2139.538 E(ANGL)=1900.832 | | E(DIHE)=2305.944 E(IMPR)=434.842 E(VDW )=189.387 E(ELEC)=-15582.557 | | E(HARM)=0.000 E(CDIH)=19.128 E(NCS )=0.000 E(NOE )=29.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2291.058 E(kin)=6565.850 temperature=452.398 | | Etotal =-8856.908 grad(E)=32.938 E(BOND)=2094.276 E(ANGL)=1804.072 | | E(DIHE)=2274.310 E(IMPR)=333.806 E(VDW )=175.257 E(ELEC)=-15572.983 | | E(HARM)=0.000 E(CDIH)=15.882 E(NCS )=0.000 E(NOE )=18.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2234.479 E(kin)=6557.156 temperature=451.799 | | Etotal =-8791.635 grad(E)=33.065 E(BOND)=2110.677 E(ANGL)=1811.992 | | E(DIHE)=2282.008 E(IMPR)=352.949 E(VDW )=220.672 E(ELEC)=-15621.539 | | E(HARM)=0.000 E(CDIH)=17.587 E(NCS )=0.000 E(NOE )=34.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.592 E(kin)=55.518 temperature=3.825 | | Etotal =80.136 grad(E)=0.388 E(BOND)=44.968 E(ANGL)=49.063 | | E(DIHE)=8.632 E(IMPR)=24.176 E(VDW )=34.966 E(ELEC)=49.138 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=7.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2303.691 E(kin)=6535.433 temperature=450.302 | | Etotal =-8839.124 grad(E)=32.929 E(BOND)=2106.125 E(ANGL)=1793.414 | | E(DIHE)=2276.923 E(IMPR)=322.238 E(VDW )=265.066 E(ELEC)=-15645.330 | | E(HARM)=0.000 E(CDIH)=18.694 E(NCS )=0.000 E(NOE )=23.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2270.818 E(kin)=6532.092 temperature=450.072 | | Etotal =-8802.910 grad(E)=33.006 E(BOND)=2105.342 E(ANGL)=1824.183 | | E(DIHE)=2278.310 E(IMPR)=323.192 E(VDW )=282.249 E(ELEC)=-15666.587 | | E(HARM)=0.000 E(CDIH)=22.550 E(NCS )=0.000 E(NOE )=27.852 | | 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)=14.877 E(kin)=44.164 temperature=3.043 | | Etotal =44.038 grad(E)=0.202 E(BOND)=44.303 E(ANGL)=31.941 | | E(DIHE)=9.482 E(IMPR)=8.431 E(VDW )=51.215 E(ELEC)=63.320 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=5.246 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2252.648 E(kin)=6544.624 temperature=450.935 | | Etotal =-8797.273 grad(E)=33.036 E(BOND)=2108.010 E(ANGL)=1818.088 | | E(DIHE)=2280.159 E(IMPR)=338.070 E(VDW )=251.461 E(ELEC)=-15644.063 | | E(HARM)=0.000 E(CDIH)=20.068 E(NCS )=0.000 E(NOE )=30.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=58.745 E(kin)=51.705 temperature=3.563 | | Etotal =64.903 grad(E)=0.311 E(BOND)=44.717 E(ANGL)=41.843 | | E(DIHE)=9.253 E(IMPR)=23.434 E(VDW )=53.579 E(ELEC)=60.986 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2435.661 E(kin)=6568.844 temperature=452.604 | | Etotal =-9004.505 grad(E)=32.793 E(BOND)=2056.840 E(ANGL)=1785.088 | | E(DIHE)=2285.862 E(IMPR)=313.680 E(VDW )=286.755 E(ELEC)=-15792.613 | | E(HARM)=0.000 E(CDIH)=18.958 E(NCS )=0.000 E(NOE )=40.925 | | 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)=-2360.356 E(kin)=6548.490 temperature=451.201 | | Etotal =-8908.846 grad(E)=32.924 E(BOND)=2106.414 E(ANGL)=1809.330 | | E(DIHE)=2275.075 E(IMPR)=316.280 E(VDW )=335.842 E(ELEC)=-15805.649 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=34.767 | | 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)=67.060 E(kin)=48.114 temperature=3.315 | | Etotal =82.826 grad(E)=0.294 E(BOND)=42.552 E(ANGL)=32.154 | | E(DIHE)=9.625 E(IMPR)=13.888 E(VDW )=29.650 E(ELEC)=84.188 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2288.551 E(kin)=6545.913 temperature=451.024 | | Etotal =-8834.464 grad(E)=32.998 E(BOND)=2107.478 E(ANGL)=1815.169 | | E(DIHE)=2278.464 E(IMPR)=330.807 E(VDW )=279.588 E(ELEC)=-15697.925 | | E(HARM)=0.000 E(CDIH)=19.744 E(NCS )=0.000 E(NOE )=32.212 | | 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)=79.860 E(kin)=50.569 temperature=3.484 | | Etotal =88.664 grad(E)=0.310 E(BOND)=44.013 E(ANGL)=39.101 | | E(DIHE)=9.680 E(IMPR)=23.149 E(VDW )=61.556 E(ELEC)=103.171 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=7.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2521.782 E(kin)=6492.566 temperature=447.348 | | Etotal =-9014.348 grad(E)=33.052 E(BOND)=2169.793 E(ANGL)=1747.136 | | E(DIHE)=2264.758 E(IMPR)=340.978 E(VDW )=344.160 E(ELEC)=-15919.386 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=26.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2473.180 E(kin)=6539.887 temperature=450.609 | | Etotal =-9013.067 grad(E)=32.801 E(BOND)=2094.359 E(ANGL)=1800.054 | | E(DIHE)=2288.382 E(IMPR)=324.536 E(VDW )=288.590 E(ELEC)=-15857.650 | | E(HARM)=0.000 E(CDIH)=16.461 E(NCS )=0.000 E(NOE )=32.200 | | 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)=46.238 E(kin)=38.577 temperature=2.658 | | Etotal =59.397 grad(E)=0.214 E(BOND)=37.552 E(ANGL)=25.054 | | E(DIHE)=11.295 E(IMPR)=12.950 E(VDW )=24.224 E(ELEC)=35.467 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=3.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2334.708 E(kin)=6544.406 temperature=450.920 | | Etotal =-8879.115 grad(E)=32.949 E(BOND)=2104.198 E(ANGL)=1811.390 | | E(DIHE)=2280.944 E(IMPR)=329.239 E(VDW )=281.839 E(ELEC)=-15737.856 | | E(HARM)=0.000 E(CDIH)=18.923 E(NCS )=0.000 E(NOE )=32.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.209 E(kin)=47.925 temperature=3.302 | | Etotal =112.956 grad(E)=0.301 E(BOND)=42.868 E(ANGL)=36.694 | | E(DIHE)=10.983 E(IMPR)=21.242 E(VDW )=54.807 E(ELEC)=114.373 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=6.522 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.07197 0.00786 -0.03366 ang. mom. [amu A/ps] : 1824.62630 -76921.69859-237005.18498 kin. ener. [Kcal/mol] : 1.85440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2628.878 E(kin)=6236.096 temperature=429.677 | | Etotal =-8864.973 grad(E)=32.741 E(BOND)=2131.397 E(ANGL)=1798.516 | | E(DIHE)=2264.758 E(IMPR)=477.369 E(VDW )=344.160 E(ELEC)=-15919.386 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=26.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3035.985 E(kin)=6185.090 temperature=426.163 | | Etotal =-9221.075 grad(E)=32.664 E(BOND)=2107.760 E(ANGL)=1697.527 | | E(DIHE)=2254.925 E(IMPR)=346.395 E(VDW )=350.482 E(ELEC)=-16027.927 | | E(HARM)=0.000 E(CDIH)=23.349 E(NCS )=0.000 E(NOE )=26.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2875.727 E(kin)=6218.196 temperature=428.444 | | Etotal =-9093.923 grad(E)=32.919 E(BOND)=2111.546 E(ANGL)=1746.825 | | E(DIHE)=2275.032 E(IMPR)=366.063 E(VDW )=324.967 E(ELEC)=-15964.873 | | E(HARM)=0.000 E(CDIH)=16.906 E(NCS )=0.000 E(NOE )=29.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.478 E(kin)=46.312 temperature=3.191 | | Etotal =103.234 grad(E)=0.310 E(BOND)=28.715 E(ANGL)=45.481 | | E(DIHE)=9.751 E(IMPR)=33.414 E(VDW )=17.129 E(ELEC)=47.045 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=3.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3131.001 E(kin)=6161.658 temperature=424.548 | | Etotal =-9292.658 grad(E)=32.392 E(BOND)=2066.227 E(ANGL)=1718.943 | | E(DIHE)=2274.309 E(IMPR)=350.231 E(VDW )=416.733 E(ELEC)=-16155.629 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=25.628 | | 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)=-3096.945 E(kin)=6178.838 temperature=425.732 | | Etotal =-9275.783 grad(E)=32.584 E(BOND)=2085.008 E(ANGL)=1732.997 | | E(DIHE)=2260.343 E(IMPR)=339.569 E(VDW )=359.914 E(ELEC)=-16098.020 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=27.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.427 E(kin)=33.946 temperature=2.339 | | Etotal =48.587 grad(E)=0.222 E(BOND)=27.575 E(ANGL)=27.855 | | E(DIHE)=12.519 E(IMPR)=12.256 E(VDW )=42.004 E(ELEC)=58.011 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=3.629 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2986.336 E(kin)=6198.517 temperature=427.088 | | Etotal =-9184.853 grad(E)=32.751 E(BOND)=2098.277 E(ANGL)=1739.911 | | E(DIHE)=2267.688 E(IMPR)=352.816 E(VDW )=342.440 E(ELEC)=-16031.446 | | E(HARM)=0.000 E(CDIH)=16.823 E(NCS )=0.000 E(NOE )=28.638 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.397 E(kin)=45.120 temperature=3.109 | | Etotal =121.562 grad(E)=0.318 E(BOND)=31.122 E(ANGL)=38.341 | | E(DIHE)=13.411 E(IMPR)=28.440 E(VDW )=36.527 E(ELEC)=84.978 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=3.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3135.197 E(kin)=6182.470 temperature=425.982 | | Etotal =-9317.667 grad(E)=32.315 E(BOND)=2071.437 E(ANGL)=1686.754 | | E(DIHE)=2290.541 E(IMPR)=351.306 E(VDW )=381.362 E(ELEC)=-16136.551 | | E(HARM)=0.000 E(CDIH)=18.616 E(NCS )=0.000 E(NOE )=18.868 | | 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)=-3085.744 E(kin)=6169.919 temperature=425.117 | | Etotal =-9255.664 grad(E)=32.561 E(BOND)=2079.058 E(ANGL)=1735.026 | | E(DIHE)=2286.774 E(IMPR)=347.681 E(VDW )=394.126 E(ELEC)=-16143.544 | | E(HARM)=0.000 E(CDIH)=16.744 E(NCS )=0.000 E(NOE )=28.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.439 E(kin)=39.793 temperature=2.742 | | Etotal =49.254 grad(E)=0.148 E(BOND)=26.486 E(ANGL)=26.598 | | E(DIHE)=13.852 E(IMPR)=7.665 E(VDW )=16.907 E(ELEC)=39.814 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=4.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3019.472 E(kin)=6188.984 temperature=426.431 | | Etotal =-9208.457 grad(E)=32.688 E(BOND)=2091.871 E(ANGL)=1738.283 | | E(DIHE)=2274.050 E(IMPR)=351.104 E(VDW )=359.669 E(ELEC)=-16068.812 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=28.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.998 E(kin)=45.462 temperature=3.132 | | Etotal =108.510 grad(E)=0.288 E(BOND)=31.010 E(ANGL)=34.944 | | E(DIHE)=16.273 E(IMPR)=23.763 E(VDW )=39.729 E(ELEC)=90.194 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3103.026 E(kin)=6234.490 temperature=429.566 | | Etotal =-9337.516 grad(E)=32.426 E(BOND)=2030.701 E(ANGL)=1714.560 | | E(DIHE)=2283.178 E(IMPR)=325.374 E(VDW )=419.166 E(ELEC)=-16145.121 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=26.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3106.503 E(kin)=6165.414 temperature=424.807 | | Etotal =-9271.917 grad(E)=32.539 E(BOND)=2078.939 E(ANGL)=1721.182 | | E(DIHE)=2277.952 E(IMPR)=344.819 E(VDW )=423.146 E(ELEC)=-16161.922 | | E(HARM)=0.000 E(CDIH)=15.354 E(NCS )=0.000 E(NOE )=28.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.146 E(kin)=28.157 temperature=1.940 | | Etotal =34.611 grad(E)=0.156 E(BOND)=27.998 E(ANGL)=26.211 | | E(DIHE)=8.286 E(IMPR)=6.979 E(VDW )=35.208 E(ELEC)=43.055 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=7.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3041.230 E(kin)=6183.092 temperature=426.025 | | Etotal =-9224.322 grad(E)=32.651 E(BOND)=2088.638 E(ANGL)=1734.008 | | E(DIHE)=2275.025 E(IMPR)=349.533 E(VDW )=375.538 E(ELEC)=-16092.090 | | E(HARM)=0.000 E(CDIH)=16.436 E(NCS )=0.000 E(NOE )=28.590 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.124 E(kin)=43.040 temperature=2.966 | | Etotal =99.425 grad(E)=0.269 E(BOND)=30.798 E(ANGL)=33.800 | | E(DIHE)=14.786 E(IMPR)=21.050 E(VDW )=47.426 E(ELEC)=90.500 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=5.244 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.03834 0.00733 -0.01342 ang. mom. [amu A/ps] :-133974.61441 127424.72362-282912.23454 kin. ener. [Kcal/mol] : 0.49572 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3345.357 E(kin)=5849.006 temperature=403.006 | | Etotal =-9194.363 grad(E)=32.189 E(BOND)=1993.915 E(ANGL)=1764.350 | | E(DIHE)=2283.178 E(IMPR)=455.524 E(VDW )=419.166 E(ELEC)=-16145.121 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=26.113 | | 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 586543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3848.496 E(kin)=5831.324 temperature=401.788 | | Etotal =-9679.820 grad(E)=31.120 E(BOND)=1946.186 E(ANGL)=1612.961 | | E(DIHE)=2295.847 E(IMPR)=370.852 E(VDW )=368.289 E(ELEC)=-16320.157 | | E(HARM)=0.000 E(CDIH)=19.867 E(NCS )=0.000 E(NOE )=26.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3678.908 E(kin)=5866.130 temperature=404.186 | | Etotal =-9545.038 grad(E)=31.546 E(BOND)=1963.997 E(ANGL)=1663.213 | | E(DIHE)=2285.189 E(IMPR)=386.251 E(VDW )=399.701 E(ELEC)=-16283.074 | | E(HARM)=0.000 E(CDIH)=15.800 E(NCS )=0.000 E(NOE )=23.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.495 E(kin)=48.769 temperature=3.360 | | Etotal =124.817 grad(E)=0.305 E(BOND)=32.168 E(ANGL)=47.712 | | E(DIHE)=8.112 E(IMPR)=21.485 E(VDW )=15.908 E(ELEC)=63.256 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3939.941 E(kin)=5863.178 temperature=403.982 | | Etotal =-9803.119 grad(E)=31.247 E(BOND)=1941.402 E(ANGL)=1690.526 | | E(DIHE)=2277.078 E(IMPR)=336.452 E(VDW )=412.384 E(ELEC)=-16503.057 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=32.814 | | 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)=-3881.308 E(kin)=5818.555 temperature=400.908 | | Etotal =-9699.863 grad(E)=31.234 E(BOND)=1939.283 E(ANGL)=1628.883 | | E(DIHE)=2289.805 E(IMPR)=359.275 E(VDW )=419.713 E(ELEC)=-16385.177 | | E(HARM)=0.000 E(CDIH)=16.399 E(NCS )=0.000 E(NOE )=31.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.200 E(kin)=33.902 temperature=2.336 | | Etotal =43.934 grad(E)=0.201 E(BOND)=28.949 E(ANGL)=28.311 | | E(DIHE)=4.832 E(IMPR)=18.339 E(VDW )=27.076 E(ELEC)=49.321 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=7.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3780.108 E(kin)=5842.343 temperature=402.547 | | Etotal =-9622.451 grad(E)=31.390 E(BOND)=1951.640 E(ANGL)=1646.048 | | E(DIHE)=2287.497 E(IMPR)=372.763 E(VDW )=409.707 E(ELEC)=-16334.125 | | E(HARM)=0.000 E(CDIH)=16.100 E(NCS )=0.000 E(NOE )=27.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.116 E(kin)=48.267 temperature=3.326 | | Etotal =121.439 grad(E)=0.302 E(BOND)=33.001 E(ANGL)=42.820 | | E(DIHE)=7.064 E(IMPR)=24.102 E(VDW )=24.356 E(ELEC)=76.310 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=7.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3977.585 E(kin)=5835.922 temperature=402.104 | | Etotal =-9813.507 grad(E)=30.747 E(BOND)=1929.788 E(ANGL)=1655.232 | | E(DIHE)=2262.959 E(IMPR)=323.422 E(VDW )=427.062 E(ELEC)=-16458.581 | | E(HARM)=0.000 E(CDIH)=16.210 E(NCS )=0.000 E(NOE )=30.400 | | 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)=-3991.207 E(kin)=5807.876 temperature=400.172 | | Etotal =-9799.083 grad(E)=31.048 E(BOND)=1937.657 E(ANGL)=1656.392 | | E(DIHE)=2266.865 E(IMPR)=331.632 E(VDW )=396.607 E(ELEC)=-16432.605 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=29.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.983 E(kin)=33.678 temperature=2.320 | | Etotal =31.611 grad(E)=0.186 E(BOND)=27.143 E(ANGL)=27.574 | | E(DIHE)=10.955 E(IMPR)=13.116 E(VDW )=14.139 E(ELEC)=33.374 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=2.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3850.475 E(kin)=5830.854 temperature=401.755 | | Etotal =-9681.328 grad(E)=31.276 E(BOND)=1946.979 E(ANGL)=1649.496 | | E(DIHE)=2280.620 E(IMPR)=359.053 E(VDW )=405.340 E(ELEC)=-16366.952 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=28.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.058 E(kin)=46.853 temperature=3.228 | | Etotal =130.759 grad(E)=0.313 E(BOND)=31.861 E(ANGL)=38.725 | | E(DIHE)=12.956 E(IMPR)=28.645 E(VDW )=22.366 E(ELEC)=80.054 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=6.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3917.669 E(kin)=5814.620 temperature=400.637 | | Etotal =-9732.289 grad(E)=31.214 E(BOND)=1926.508 E(ANGL)=1551.083 | | E(DIHE)=2284.807 E(IMPR)=344.501 E(VDW )=512.711 E(ELEC)=-16400.399 | | E(HARM)=0.000 E(CDIH)=16.758 E(NCS )=0.000 E(NOE )=31.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3946.891 E(kin)=5798.802 temperature=399.547 | | Etotal =-9745.693 grad(E)=31.136 E(BOND)=1940.349 E(ANGL)=1600.993 | | E(DIHE)=2288.780 E(IMPR)=345.830 E(VDW )=471.126 E(ELEC)=-16439.621 | | E(HARM)=0.000 E(CDIH)=16.473 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)=26.268 E(kin)=27.500 temperature=1.895 | | Etotal =36.419 grad(E)=0.189 E(BOND)=25.534 E(ANGL)=29.786 | | E(DIHE)=7.615 E(IMPR)=9.288 E(VDW )=22.127 E(ELEC)=26.150 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=5.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3874.579 E(kin)=5822.841 temperature=401.203 | | Etotal =-9697.419 grad(E)=31.241 E(BOND)=1945.322 E(ANGL)=1637.370 | | E(DIHE)=2282.660 E(IMPR)=355.747 E(VDW )=421.787 E(ELEC)=-16385.119 | | E(HARM)=0.000 E(CDIH)=15.822 E(NCS )=0.000 E(NOE )=28.992 | | 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)=143.709 E(kin)=45.034 temperature=3.103 | | Etotal =118.033 grad(E)=0.294 E(BOND)=30.538 E(ANGL)=42.280 | | E(DIHE)=12.365 E(IMPR)=25.880 E(VDW )=36.181 E(ELEC)=77.250 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=5.938 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.01646 0.04212 0.07110 ang. mom. [amu A/ps] : 136872.60376 32942.93256-170408.11538 kin. ener. [Kcal/mol] : 2.06557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4014.623 E(kin)=5568.986 temperature=383.712 | | Etotal =-9583.609 grad(E)=31.078 E(BOND)=1891.618 E(ANGL)=1596.852 | | E(DIHE)=2284.807 E(IMPR)=482.302 E(VDW )=512.711 E(ELEC)=-16400.399 | | E(HARM)=0.000 E(CDIH)=16.758 E(NCS )=0.000 E(NOE )=31.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4709.917 E(kin)=5536.548 temperature=381.477 | | Etotal =-10246.465 grad(E)=29.902 E(BOND)=1842.202 E(ANGL)=1532.482 | | E(DIHE)=2281.245 E(IMPR)=332.510 E(VDW )=423.972 E(ELEC)=-16702.061 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=33.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4438.592 E(kin)=5527.370 temperature=380.845 | | Etotal =-9965.962 grad(E)=30.618 E(BOND)=1886.579 E(ANGL)=1538.439 | | E(DIHE)=2285.044 E(IMPR)=370.114 E(VDW )=443.808 E(ELEC)=-16540.432 | | E(HARM)=0.000 E(CDIH)=15.586 E(NCS )=0.000 E(NOE )=34.900 | | 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)=196.621 E(kin)=41.833 temperature=2.882 | | Etotal =165.979 grad(E)=0.357 E(BOND)=42.013 E(ANGL)=27.063 | | E(DIHE)=7.386 E(IMPR)=26.760 E(VDW )=30.573 E(ELEC)=91.433 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=1.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4693.337 E(kin)=5471.141 temperature=376.970 | | Etotal =-10164.478 grad(E)=30.107 E(BOND)=1865.512 E(ANGL)=1536.857 | | E(DIHE)=2270.844 E(IMPR)=321.476 E(VDW )=508.372 E(ELEC)=-16716.058 | | E(HARM)=0.000 E(CDIH)=13.512 E(NCS )=0.000 E(NOE )=35.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4749.395 E(kin)=5438.885 temperature=374.748 | | Etotal =-10188.280 grad(E)=30.252 E(BOND)=1854.947 E(ANGL)=1510.633 | | E(DIHE)=2272.681 E(IMPR)=330.854 E(VDW )=431.174 E(ELEC)=-16634.297 | | E(HARM)=0.000 E(CDIH)=14.405 E(NCS )=0.000 E(NOE )=31.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.035 E(kin)=36.952 temperature=2.546 | | Etotal =45.735 grad(E)=0.253 E(BOND)=34.434 E(ANGL)=35.653 | | E(DIHE)=6.068 E(IMPR)=9.643 E(VDW )=32.471 E(ELEC)=41.871 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=5.083 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4593.993 E(kin)=5483.127 temperature=377.796 | | Etotal =-10077.121 grad(E)=30.435 E(BOND)=1870.763 E(ANGL)=1524.536 | | E(DIHE)=2278.863 E(IMPR)=350.484 E(VDW )=437.491 E(ELEC)=-16587.364 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=33.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=209.268 E(kin)=59.289 temperature=4.085 | | Etotal =164.854 grad(E)=0.359 E(BOND)=41.540 E(ANGL)=34.569 | | E(DIHE)=9.160 E(IMPR)=28.105 E(VDW )=32.163 E(ELEC)=85.201 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4761.795 E(kin)=5458.244 temperature=376.082 | | Etotal =-10220.039 grad(E)=30.194 E(BOND)=1877.670 E(ANGL)=1517.177 | | E(DIHE)=2285.684 E(IMPR)=350.160 E(VDW )=447.027 E(ELEC)=-16743.942 | | E(HARM)=0.000 E(CDIH)=16.062 E(NCS )=0.000 E(NOE )=30.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4745.888 E(kin)=5451.606 temperature=375.624 | | Etotal =-10197.494 grad(E)=30.245 E(BOND)=1859.469 E(ANGL)=1489.168 | | E(DIHE)=2282.566 E(IMPR)=336.468 E(VDW )=501.655 E(ELEC)=-16714.148 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=31.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.490 E(kin)=22.401 temperature=1.543 | | Etotal =31.417 grad(E)=0.140 E(BOND)=31.026 E(ANGL)=27.420 | | E(DIHE)=9.762 E(IMPR)=17.533 E(VDW )=33.878 E(ELEC)=31.641 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4644.625 E(kin)=5472.620 temperature=377.072 | | Etotal =-10117.245 grad(E)=30.372 E(BOND)=1866.998 E(ANGL)=1512.747 | | E(DIHE)=2280.097 E(IMPR)=345.812 E(VDW )=458.879 E(ELEC)=-16629.626 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=32.696 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.044 E(kin)=52.264 temperature=3.601 | | Etotal =147.196 grad(E)=0.317 E(BOND)=38.724 E(ANGL)=36.405 | | E(DIHE)=9.526 E(IMPR)=25.937 E(VDW )=44.577 E(ELEC)=93.516 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4848.496 E(kin)=5470.047 temperature=376.895 | | Etotal =-10318.543 grad(E)=29.868 E(BOND)=1834.125 E(ANGL)=1464.292 | | E(DIHE)=2265.037 E(IMPR)=339.526 E(VDW )=524.929 E(ELEC)=-16794.370 | | E(HARM)=0.000 E(CDIH)=18.643 E(NCS )=0.000 E(NOE )=29.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4816.521 E(kin)=5452.712 temperature=375.701 | | Etotal =-10269.233 grad(E)=30.145 E(BOND)=1847.344 E(ANGL)=1489.206 | | E(DIHE)=2278.414 E(IMPR)=326.363 E(VDW )=463.440 E(ELEC)=-16716.306 | | E(HARM)=0.000 E(CDIH)=14.536 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)=27.416 E(kin)=24.030 temperature=1.656 | | Etotal =32.990 grad(E)=0.170 E(BOND)=31.453 E(ANGL)=26.529 | | E(DIHE)=8.148 E(IMPR)=15.633 E(VDW )=16.627 E(ELEC)=35.755 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=4.675 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4687.599 E(kin)=5467.643 temperature=376.729 | | Etotal =-10155.242 grad(E)=30.315 E(BOND)=1862.085 E(ANGL)=1506.862 | | E(DIHE)=2279.676 E(IMPR)=340.950 E(VDW )=460.019 E(ELEC)=-16651.296 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=31.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.010 E(kin)=47.616 temperature=3.281 | | Etotal =144.407 grad(E)=0.304 E(BOND)=38.006 E(ANGL)=35.691 | | E(DIHE)=9.230 E(IMPR)=25.230 E(VDW )=39.539 E(ELEC)=91.035 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=4.908 | | 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] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.02178 -0.00406 -0.04961 ang. mom. [amu A/ps] : 177948.85492 2995.42351-149673.17800 kin. ener. [Kcal/mol] : 0.85891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5034.536 E(kin)=5137.891 temperature=354.009 | | Etotal =-10172.427 grad(E)=29.813 E(BOND)=1801.744 E(ANGL)=1506.979 | | E(DIHE)=2265.037 E(IMPR)=475.337 E(VDW )=524.929 E(ELEC)=-16794.370 | | E(HARM)=0.000 E(CDIH)=18.643 E(NCS )=0.000 E(NOE )=29.275 | | 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 592028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5513.447 E(kin)=5079.695 temperature=349.999 | | Etotal =-10593.143 grad(E)=29.379 E(BOND)=1763.610 E(ANGL)=1439.006 | | E(DIHE)=2282.329 E(IMPR)=296.605 E(VDW )=420.857 E(ELEC)=-16842.763 | | E(HARM)=0.000 E(CDIH)=17.669 E(NCS )=0.000 E(NOE )=29.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5316.345 E(kin)=5138.194 temperature=354.030 | | Etotal =-10454.539 grad(E)=29.367 E(BOND)=1794.637 E(ANGL)=1430.360 | | E(DIHE)=2287.606 E(IMPR)=344.053 E(VDW )=482.590 E(ELEC)=-16834.354 | | E(HARM)=0.000 E(CDIH)=15.505 E(NCS )=0.000 E(NOE )=25.064 | | 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)=138.904 E(kin)=33.139 temperature=2.283 | | Etotal =124.106 grad(E)=0.328 E(BOND)=35.747 E(ANGL)=42.971 | | E(DIHE)=10.706 E(IMPR)=30.309 E(VDW )=24.683 E(ELEC)=38.406 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=2.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5547.930 E(kin)=5070.680 temperature=349.378 | | Etotal =-10618.610 grad(E)=29.223 E(BOND)=1793.941 E(ANGL)=1421.411 | | E(DIHE)=2262.972 E(IMPR)=313.679 E(VDW )=514.304 E(ELEC)=-16971.574 | | E(HARM)=0.000 E(CDIH)=16.204 E(NCS )=0.000 E(NOE )=30.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5490.449 E(kin)=5083.424 temperature=350.256 | | Etotal =-10573.873 grad(E)=29.154 E(BOND)=1777.335 E(ANGL)=1410.482 | | E(DIHE)=2268.433 E(IMPR)=305.287 E(VDW )=523.548 E(ELEC)=-16907.694 | | E(HARM)=0.000 E(CDIH)=13.985 E(NCS )=0.000 E(NOE )=34.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.703 E(kin)=32.415 temperature=2.233 | | Etotal =45.800 grad(E)=0.269 E(BOND)=36.267 E(ANGL)=23.557 | | E(DIHE)=8.266 E(IMPR)=10.601 E(VDW )=38.746 E(ELEC)=39.444 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5403.397 E(kin)=5110.809 temperature=352.143 | | Etotal =-10514.206 grad(E)=29.260 E(BOND)=1785.986 E(ANGL)=1420.421 | | E(DIHE)=2278.020 E(IMPR)=324.670 E(VDW )=503.069 E(ELEC)=-16871.024 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=29.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.805 E(kin)=42.713 temperature=2.943 | | Etotal =110.951 grad(E)=0.318 E(BOND)=37.033 E(ANGL)=36.048 | | E(DIHE)=13.541 E(IMPR)=29.853 E(VDW )=38.401 E(ELEC)=53.480 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5639.027 E(kin)=5064.321 temperature=348.940 | | Etotal =-10703.348 grad(E)=28.856 E(BOND)=1794.883 E(ANGL)=1367.786 | | E(DIHE)=2284.317 E(IMPR)=301.111 E(VDW )=459.687 E(ELEC)=-16958.811 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=37.106 | | 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)=-5593.367 E(kin)=5090.301 temperature=350.730 | | Etotal =-10683.668 grad(E)=28.981 E(BOND)=1767.565 E(ANGL)=1383.703 | | E(DIHE)=2277.080 E(IMPR)=304.973 E(VDW )=524.808 E(ELEC)=-16983.470 | | E(HARM)=0.000 E(CDIH)=12.310 E(NCS )=0.000 E(NOE )=29.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.834 E(kin)=34.266 temperature=2.361 | | Etotal =40.689 grad(E)=0.196 E(BOND)=29.725 E(ANGL)=26.716 | | E(DIHE)=6.090 E(IMPR)=11.918 E(VDW )=23.426 E(ELEC)=35.565 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=4.255 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5466.720 E(kin)=5103.973 temperature=351.672 | | Etotal =-10570.693 grad(E)=29.167 E(BOND)=1779.846 E(ANGL)=1408.182 | | E(DIHE)=2277.707 E(IMPR)=318.104 E(VDW )=510.315 E(ELEC)=-16908.506 | | E(HARM)=0.000 E(CDIH)=13.933 E(NCS )=0.000 E(NOE )=29.726 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.484 E(kin)=41.245 temperature=2.842 | | Etotal =123.046 grad(E)=0.312 E(BOND)=35.836 E(ANGL)=37.468 | | E(DIHE)=11.610 E(IMPR)=26.976 E(VDW )=35.652 E(ELEC)=71.681 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5600.685 E(kin)=5059.581 temperature=348.613 | | Etotal =-10660.266 grad(E)=28.796 E(BOND)=1805.268 E(ANGL)=1435.977 | | E(DIHE)=2281.807 E(IMPR)=309.943 E(VDW )=558.066 E(ELEC)=-17096.698 | | E(HARM)=0.000 E(CDIH)=14.466 E(NCS )=0.000 E(NOE )=30.904 | | 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)=-5622.228 E(kin)=5074.643 temperature=349.651 | | Etotal =-10696.871 grad(E)=28.897 E(BOND)=1757.195 E(ANGL)=1390.868 | | E(DIHE)=2277.254 E(IMPR)=300.469 E(VDW )=517.080 E(ELEC)=-16987.090 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=33.234 | | 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)=10.965 E(kin)=27.107 temperature=1.868 | | Etotal =29.092 grad(E)=0.174 E(BOND)=29.477 E(ANGL)=29.469 | | E(DIHE)=3.058 E(IMPR)=11.081 E(VDW )=39.299 E(ELEC)=62.203 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5505.597 E(kin)=5096.640 temperature=351.167 | | Etotal =-10602.238 grad(E)=29.100 E(BOND)=1774.183 E(ANGL)=1403.853 | | E(DIHE)=2277.594 E(IMPR)=313.695 E(VDW )=512.007 E(ELEC)=-16928.152 | | E(HARM)=0.000 E(CDIH)=13.979 E(NCS )=0.000 E(NOE )=30.603 | | 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)=139.920 E(kin)=40.260 temperature=2.774 | | Etotal =120.632 grad(E)=0.307 E(BOND)=35.729 E(ANGL)=36.417 | | E(DIHE)=10.172 E(IMPR)=25.195 E(VDW )=36.714 E(ELEC)=77.323 | | E(HARM)=0.000 E(CDIH)=2.788 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00464 -0.01795 -0.02450 ang. mom. [amu A/ps] : 137713.19583 14712.94763 54004.61148 kin. ener. [Kcal/mol] : 0.27456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5762.880 E(kin)=4756.029 temperature=327.698 | | Etotal =-10518.909 grad(E)=28.850 E(BOND)=1777.280 E(ANGL)=1481.345 | | E(DIHE)=2281.807 E(IMPR)=433.920 E(VDW )=558.066 E(ELEC)=-17096.698 | | E(HARM)=0.000 E(CDIH)=14.466 E(NCS )=0.000 E(NOE )=30.904 | | 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 594282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6311.108 E(kin)=4751.811 temperature=327.407 | | Etotal =-11062.919 grad(E)=28.024 E(BOND)=1703.495 E(ANGL)=1332.332 | | E(DIHE)=2273.061 E(IMPR)=299.643 E(VDW )=494.393 E(ELEC)=-17223.787 | | E(HARM)=0.000 E(CDIH)=21.238 E(NCS )=0.000 E(NOE )=36.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6118.507 E(kin)=4784.084 temperature=329.631 | | Etotal =-10902.591 grad(E)=28.429 E(BOND)=1706.815 E(ANGL)=1355.007 | | E(DIHE)=2275.898 E(IMPR)=333.490 E(VDW )=519.950 E(ELEC)=-17139.892 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=30.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.671 E(kin)=50.954 temperature=3.511 | | Etotal =146.865 grad(E)=0.354 E(BOND)=31.604 E(ANGL)=48.140 | | E(DIHE)=6.197 E(IMPR)=32.162 E(VDW )=23.696 E(ELEC)=45.309 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6363.553 E(kin)=4730.194 temperature=325.918 | | Etotal =-11093.747 grad(E)=28.191 E(BOND)=1715.595 E(ANGL)=1319.754 | | E(DIHE)=2271.864 E(IMPR)=302.742 E(VDW )=501.161 E(ELEC)=-17255.996 | | E(HARM)=0.000 E(CDIH)=19.022 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6353.732 E(kin)=4723.380 temperature=325.448 | | Etotal =-11077.113 grad(E)=28.090 E(BOND)=1676.818 E(ANGL)=1321.346 | | E(DIHE)=2277.838 E(IMPR)=308.040 E(VDW )=501.146 E(ELEC)=-17208.439 | | E(HARM)=0.000 E(CDIH)=14.828 E(NCS )=0.000 E(NOE )=31.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.472 E(kin)=30.802 temperature=2.122 | | Etotal =31.127 grad(E)=0.208 E(BOND)=25.433 E(ANGL)=20.405 | | E(DIHE)=7.420 E(IMPR)=15.199 E(VDW )=13.970 E(ELEC)=25.079 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=1.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6236.120 E(kin)=4753.732 temperature=327.540 | | Etotal =-10989.852 grad(E)=28.260 E(BOND)=1691.817 E(ANGL)=1338.177 | | E(DIHE)=2276.868 E(IMPR)=320.765 E(VDW )=510.548 E(ELEC)=-17174.165 | | E(HARM)=0.000 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=30.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.023 E(kin)=51.902 temperature=3.576 | | Etotal =137.417 grad(E)=0.336 E(BOND)=32.370 E(ANGL)=40.622 | | E(DIHE)=6.905 E(IMPR)=28.189 E(VDW )=21.604 E(ELEC)=50.156 | | E(HARM)=0.000 E(CDIH)=2.872 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 595549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6563.565 E(kin)=4751.384 temperature=327.378 | | Etotal =-11314.949 grad(E)=27.741 E(BOND)=1656.799 E(ANGL)=1278.718 | | E(DIHE)=2285.707 E(IMPR)=312.456 E(VDW )=586.273 E(ELEC)=-17471.792 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=24.200 | | 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)=-6466.698 E(kin)=4741.745 temperature=326.714 | | Etotal =-11208.443 grad(E)=27.920 E(BOND)=1665.455 E(ANGL)=1299.004 | | E(DIHE)=2294.671 E(IMPR)=312.997 E(VDW )=544.499 E(ELEC)=-17374.251 | | E(HARM)=0.000 E(CDIH)=16.193 E(NCS )=0.000 E(NOE )=32.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.339 E(kin)=23.809 temperature=1.640 | | Etotal =60.388 grad(E)=0.183 E(BOND)=21.456 E(ANGL)=26.868 | | E(DIHE)=8.736 E(IMPR)=8.601 E(VDW )=27.527 E(ELEC)=76.535 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=4.499 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6312.979 E(kin)=4749.736 temperature=327.264 | | Etotal =-11062.716 grad(E)=28.147 E(BOND)=1683.029 E(ANGL)=1325.119 | | E(DIHE)=2282.803 E(IMPR)=318.176 E(VDW )=521.865 E(ELEC)=-17240.860 | | E(HARM)=0.000 E(CDIH)=15.512 E(NCS )=0.000 E(NOE )=31.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.556 E(kin)=44.908 temperature=3.094 | | Etotal =156.278 grad(E)=0.335 E(BOND)=31.724 E(ANGL)=41.009 | | E(DIHE)=11.298 E(IMPR)=23.829 E(VDW )=28.634 E(ELEC)=111.920 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6646.863 E(kin)=4775.060 temperature=329.009 | | Etotal =-11421.923 grad(E)=27.578 E(BOND)=1645.481 E(ANGL)=1274.616 | | E(DIHE)=2274.137 E(IMPR)=302.774 E(VDW )=622.196 E(ELEC)=-17586.774 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=33.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6594.374 E(kin)=4727.688 temperature=325.745 | | Etotal =-11322.062 grad(E)=27.739 E(BOND)=1662.942 E(ANGL)=1316.493 | | E(DIHE)=2288.895 E(IMPR)=316.055 E(VDW )=605.178 E(ELEC)=-17555.796 | | E(HARM)=0.000 E(CDIH)=13.014 E(NCS )=0.000 E(NOE )=31.157 | | 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)=16.326 E(kin)=28.117 temperature=1.937 | | Etotal =36.799 grad(E)=0.167 E(BOND)=26.960 E(ANGL)=20.028 | | E(DIHE)=8.534 E(IMPR)=12.374 E(VDW )=17.729 E(ELEC)=40.405 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=4.450 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6383.328 E(kin)=4744.224 temperature=326.885 | | Etotal =-11127.552 grad(E)=28.045 E(BOND)=1678.008 E(ANGL)=1322.962 | | E(DIHE)=2284.326 E(IMPR)=317.646 E(VDW )=542.693 E(ELEC)=-17319.594 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=31.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.403 E(kin)=42.442 temperature=2.924 | | Etotal =176.825 grad(E)=0.350 E(BOND)=31.815 E(ANGL)=37.088 | | E(DIHE)=10.996 E(IMPR)=21.564 E(VDW )=44.665 E(ELEC)=168.523 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=4.255 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.00455 -0.01651 0.00308 ang. mom. [amu A/ps] : 104810.34395-163122.67795 -84805.02811 kin. ener. [Kcal/mol] : 0.08809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6887.143 E(kin)=4399.769 temperature=303.151 | | Etotal =-11286.912 grad(E)=27.805 E(BOND)=1617.720 E(ANGL)=1319.020 | | E(DIHE)=2274.137 E(IMPR)=421.141 E(VDW )=622.196 E(ELEC)=-17586.774 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=33.948 | | 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 601567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7309.396 E(kin)=4380.550 temperature=301.827 | | Etotal =-11689.946 grad(E)=26.752 E(BOND)=1582.757 E(ANGL)=1217.457 | | E(DIHE)=2284.834 E(IMPR)=273.845 E(VDW )=637.123 E(ELEC)=-17726.649 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=32.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7152.089 E(kin)=4405.082 temperature=303.517 | | Etotal =-11557.171 grad(E)=27.035 E(BOND)=1587.561 E(ANGL)=1260.886 | | E(DIHE)=2280.455 E(IMPR)=317.512 E(VDW )=631.278 E(ELEC)=-17679.752 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=32.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.458 E(kin)=30.878 temperature=2.128 | | Etotal =91.615 grad(E)=0.198 E(BOND)=22.145 E(ANGL)=21.758 | | E(DIHE)=4.215 E(IMPR)=35.206 E(VDW )=17.648 E(ELEC)=48.748 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=4.542 | | 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 603353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7373.185 E(kin)=4341.855 temperature=299.161 | | Etotal =-11715.040 grad(E)=26.749 E(BOND)=1598.879 E(ANGL)=1199.651 | | E(DIHE)=2269.460 E(IMPR)=290.584 E(VDW )=729.800 E(ELEC)=-17842.455 | | E(HARM)=0.000 E(CDIH)=13.079 E(NCS )=0.000 E(NOE )=25.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7350.930 E(kin)=4360.816 temperature=300.467 | | Etotal =-11711.746 grad(E)=26.773 E(BOND)=1572.095 E(ANGL)=1229.614 | | E(DIHE)=2271.914 E(IMPR)=281.612 E(VDW )=669.113 E(ELEC)=-17781.324 | | E(HARM)=0.000 E(CDIH)=14.477 E(NCS )=0.000 E(NOE )=30.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.086 E(kin)=18.366 temperature=1.265 | | Etotal =22.381 grad(E)=0.108 E(BOND)=23.695 E(ANGL)=21.265 | | E(DIHE)=8.788 E(IMPR)=8.195 E(VDW )=42.748 E(ELEC)=47.261 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7251.510 E(kin)=4382.949 temperature=301.992 | | Etotal =-11634.459 grad(E)=26.904 E(BOND)=1579.828 E(ANGL)=1245.250 | | E(DIHE)=2276.184 E(IMPR)=299.562 E(VDW )=650.195 E(ELEC)=-17730.538 | | E(HARM)=0.000 E(CDIH)=13.545 E(NCS )=0.000 E(NOE )=31.514 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.834 E(kin)=33.694 temperature=2.322 | | Etotal =102.081 grad(E)=0.206 E(BOND)=24.202 E(ANGL)=26.595 | | E(DIHE)=8.108 E(IMPR)=31.233 E(VDW )=37.780 E(ELEC)=69.887 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7483.129 E(kin)=4395.505 temperature=302.857 | | Etotal =-11878.634 grad(E)=26.329 E(BOND)=1522.639 E(ANGL)=1215.040 | | E(DIHE)=2270.671 E(IMPR)=281.311 E(VDW )=646.125 E(ELEC)=-17854.548 | | E(HARM)=0.000 E(CDIH)=13.656 E(NCS )=0.000 E(NOE )=26.474 | | 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)=-7442.969 E(kin)=4368.300 temperature=300.983 | | Etotal =-11811.269 grad(E)=26.641 E(BOND)=1561.937 E(ANGL)=1218.466 | | E(DIHE)=2275.595 E(IMPR)=288.918 E(VDW )=664.969 E(ELEC)=-17867.809 | | E(HARM)=0.000 E(CDIH)=14.965 E(NCS )=0.000 E(NOE )=31.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.532 E(kin)=26.372 temperature=1.817 | | Etotal =48.523 grad(E)=0.164 E(BOND)=26.107 E(ANGL)=21.262 | | E(DIHE)=4.033 E(IMPR)=12.359 E(VDW )=38.127 E(ELEC)=25.876 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=4.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7315.330 E(kin)=4378.066 temperature=301.656 | | Etotal =-11693.396 grad(E)=26.816 E(BOND)=1573.865 E(ANGL)=1236.322 | | E(DIHE)=2275.988 E(IMPR)=296.014 E(VDW )=655.120 E(ELEC)=-17776.295 | | E(HARM)=0.000 E(CDIH)=14.019 E(NCS )=0.000 E(NOE )=31.573 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.296 E(kin)=32.193 temperature=2.218 | | Etotal =121.157 grad(E)=0.229 E(BOND)=26.245 E(ANGL)=27.958 | | E(DIHE)=7.023 E(IMPR)=26.952 E(VDW )=38.530 E(ELEC)=87.560 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=4.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7466.191 E(kin)=4324.132 temperature=297.940 | | Etotal =-11790.324 grad(E)=26.949 E(BOND)=1531.405 E(ANGL)=1278.708 | | E(DIHE)=2272.238 E(IMPR)=260.156 E(VDW )=795.249 E(ELEC)=-17974.929 | | E(HARM)=0.000 E(CDIH)=16.941 E(NCS )=0.000 E(NOE )=29.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7460.119 E(kin)=4351.432 temperature=299.821 | | Etotal =-11811.551 grad(E)=26.628 E(BOND)=1563.117 E(ANGL)=1209.167 | | E(DIHE)=2271.851 E(IMPR)=281.023 E(VDW )=732.640 E(ELEC)=-17912.766 | | E(HARM)=0.000 E(CDIH)=15.742 E(NCS )=0.000 E(NOE )=27.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.970 E(kin)=31.254 temperature=2.153 | | Etotal =34.990 grad(E)=0.229 E(BOND)=26.500 E(ANGL)=24.336 | | E(DIHE)=6.747 E(IMPR)=7.639 E(VDW )=40.070 E(ELEC)=48.829 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=3.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7351.527 E(kin)=4371.407 temperature=301.197 | | Etotal =-11722.934 grad(E)=26.769 E(BOND)=1571.178 E(ANGL)=1229.533 | | E(DIHE)=2274.953 E(IMPR)=292.266 E(VDW )=674.500 E(ELEC)=-17810.413 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=30.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.931 E(kin)=33.978 temperature=2.341 | | Etotal =118.038 grad(E)=0.243 E(BOND)=26.718 E(ANGL)=29.539 | | E(DIHE)=7.182 E(IMPR)=24.527 E(VDW )=51.397 E(ELEC)=99.187 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.01368 0.04945 0.03344 ang. mom. [amu A/ps] : 85265.82991 112790.96405 -68352.36699 kin. ener. [Kcal/mol] : 1.09124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7686.587 E(kin)=4001.476 temperature=275.708 | | Etotal =-11688.063 grad(E)=27.237 E(BOND)=1507.550 E(ANGL)=1320.737 | | E(DIHE)=2272.238 E(IMPR)=344.243 E(VDW )=795.249 E(ELEC)=-17974.929 | | E(HARM)=0.000 E(CDIH)=16.941 E(NCS )=0.000 E(NOE )=29.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8172.245 E(kin)=3984.010 temperature=274.505 | | Etotal =-12156.255 grad(E)=26.067 E(BOND)=1511.930 E(ANGL)=1136.039 | | E(DIHE)=2264.145 E(IMPR)=280.931 E(VDW )=715.106 E(ELEC)=-18112.137 | | E(HARM)=0.000 E(CDIH)=14.443 E(NCS )=0.000 E(NOE )=33.287 | | 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)=-7987.362 E(kin)=4049.715 temperature=279.032 | | Etotal =-12037.077 grad(E)=26.398 E(BOND)=1523.368 E(ANGL)=1170.086 | | E(DIHE)=2273.475 E(IMPR)=283.914 E(VDW )=687.410 E(ELEC)=-18019.467 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=28.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.993 E(kin)=46.388 temperature=3.196 | | Etotal =129.833 grad(E)=0.344 E(BOND)=47.952 E(ANGL)=35.185 | | E(DIHE)=5.062 E(IMPR)=15.276 E(VDW )=45.363 E(ELEC)=58.755 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=3.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8236.561 E(kin)=3969.986 temperature=273.538 | | Etotal =-12206.547 grad(E)=26.286 E(BOND)=1521.676 E(ANGL)=1169.494 | | E(DIHE)=2264.897 E(IMPR)=282.192 E(VDW )=712.953 E(ELEC)=-18197.445 | | E(HARM)=0.000 E(CDIH)=14.126 E(NCS )=0.000 E(NOE )=25.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8209.807 E(kin)=3999.394 temperature=275.565 | | Etotal =-12209.201 grad(E)=26.061 E(BOND)=1499.136 E(ANGL)=1152.428 | | E(DIHE)=2264.525 E(IMPR)=273.279 E(VDW )=693.671 E(ELEC)=-18140.042 | | E(HARM)=0.000 E(CDIH)=15.485 E(NCS )=0.000 E(NOE )=32.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.604 E(kin)=27.611 temperature=1.902 | | Etotal =40.652 grad(E)=0.206 E(BOND)=38.156 E(ANGL)=17.776 | | E(DIHE)=4.720 E(IMPR)=9.239 E(VDW )=18.490 E(ELEC)=28.569 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=2.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8098.584 E(kin)=4024.555 temperature=277.298 | | Etotal =-12123.139 grad(E)=26.229 E(BOND)=1511.252 E(ANGL)=1161.257 | | E(DIHE)=2269.000 E(IMPR)=278.596 E(VDW )=690.541 E(ELEC)=-18079.754 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=30.573 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.995 E(kin)=45.718 temperature=3.150 | | Etotal =129.079 grad(E)=0.330 E(BOND)=44.994 E(ANGL)=29.240 | | E(DIHE)=6.632 E(IMPR)=13.698 E(VDW )=34.780 E(ELEC)=75.952 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=3.861 | | 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 609288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8300.546 E(kin)=4002.326 temperature=275.767 | | Etotal =-12302.872 grad(E)=25.965 E(BOND)=1531.513 E(ANGL)=1092.557 | | E(DIHE)=2265.474 E(IMPR)=269.192 E(VDW )=766.938 E(ELEC)=-18274.609 | | E(HARM)=0.000 E(CDIH)=11.331 E(NCS )=0.000 E(NOE )=34.733 | | 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)=-8252.788 E(kin)=3999.543 temperature=275.575 | | Etotal =-12252.331 grad(E)=26.007 E(BOND)=1501.233 E(ANGL)=1131.067 | | E(DIHE)=2264.380 E(IMPR)=265.987 E(VDW )=787.867 E(ELEC)=-18249.295 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=29.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.491 E(kin)=23.890 temperature=1.646 | | Etotal =32.691 grad(E)=0.151 E(BOND)=33.530 E(ANGL)=15.337 | | E(DIHE)=6.050 E(IMPR)=12.813 E(VDW )=18.587 E(ELEC)=31.584 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=3.215 | | 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)=-8149.986 E(kin)=4016.217 temperature=276.724 | | Etotal =-12166.203 grad(E)=26.155 E(BOND)=1507.912 E(ANGL)=1151.194 | | E(DIHE)=2267.460 E(IMPR)=274.393 E(VDW )=722.983 E(ELEC)=-18136.268 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=30.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.041 E(kin)=41.505 temperature=2.860 | | Etotal =123.178 grad(E)=0.302 E(BOND)=41.793 E(ANGL)=29.170 | | E(DIHE)=6.802 E(IMPR)=14.668 E(VDW )=55.014 E(ELEC)=102.790 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=3.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8352.331 E(kin)=4004.950 temperature=275.947 | | Etotal =-12357.281 grad(E)=25.788 E(BOND)=1479.996 E(ANGL)=1134.726 | | E(DIHE)=2274.728 E(IMPR)=266.240 E(VDW )=721.973 E(ELEC)=-18280.161 | | E(HARM)=0.000 E(CDIH)=16.419 E(NCS )=0.000 E(NOE )=28.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8319.137 E(kin)=3997.959 temperature=275.466 | | Etotal =-12317.096 grad(E)=25.884 E(BOND)=1497.422 E(ANGL)=1132.378 | | E(DIHE)=2267.280 E(IMPR)=269.735 E(VDW )=756.758 E(ELEC)=-18285.319 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=29.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.462 E(kin)=26.825 temperature=1.848 | | Etotal =30.854 grad(E)=0.145 E(BOND)=41.502 E(ANGL)=20.265 | | E(DIHE)=7.841 E(IMPR)=7.569 E(VDW )=16.219 E(ELEC)=36.960 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8192.273 E(kin)=4011.653 temperature=276.409 | | Etotal =-12203.926 grad(E)=26.087 E(BOND)=1505.290 E(ANGL)=1146.490 | | E(DIHE)=2267.415 E(IMPR)=273.229 E(VDW )=731.427 E(ELEC)=-18173.531 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=30.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.081 E(kin)=39.172 temperature=2.699 | | Etotal =126.042 grad(E)=0.296 E(BOND)=41.967 E(ANGL)=28.412 | | E(DIHE)=7.076 E(IMPR)=13.407 E(VDW )=50.494 E(ELEC)=111.496 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=3.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.00627 -0.01247 0.02654 ang. mom. [amu A/ps] :-239924.79436 40894.32126 -95649.72568 kin. ener. [Kcal/mol] : 0.26159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8645.653 E(kin)=3610.286 temperature=248.754 | | Etotal =-12255.938 grad(E)=26.249 E(BOND)=1455.829 E(ANGL)=1173.539 | | E(DIHE)=2274.728 E(IMPR)=352.936 E(VDW )=721.973 E(ELEC)=-18280.161 | | E(HARM)=0.000 E(CDIH)=16.419 E(NCS )=0.000 E(NOE )=28.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9037.491 E(kin)=3665.363 temperature=252.549 | | Etotal =-12702.853 grad(E)=25.397 E(BOND)=1427.180 E(ANGL)=1086.757 | | E(DIHE)=2267.254 E(IMPR)=245.194 E(VDW )=761.198 E(ELEC)=-18543.316 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=35.842 | | 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)=-8871.860 E(kin)=3677.550 temperature=253.389 | | Etotal =-12549.410 grad(E)=25.520 E(BOND)=1430.515 E(ANGL)=1096.412 | | E(DIHE)=2276.170 E(IMPR)=269.923 E(VDW )=721.335 E(ELEC)=-18393.146 | | E(HARM)=0.000 E(CDIH)=16.451 E(NCS )=0.000 E(NOE )=32.931 | | 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)=118.814 E(kin)=28.934 temperature=1.994 | | Etotal =108.459 grad(E)=0.316 E(BOND)=29.524 E(ANGL)=31.047 | | E(DIHE)=5.145 E(IMPR)=15.950 E(VDW )=16.832 E(ELEC)=78.290 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9085.917 E(kin)=3631.360 temperature=250.207 | | Etotal =-12717.277 grad(E)=25.299 E(BOND)=1410.617 E(ANGL)=1101.300 | | E(DIHE)=2268.714 E(IMPR)=250.412 E(VDW )=831.304 E(ELEC)=-18624.648 | | E(HARM)=0.000 E(CDIH)=11.628 E(NCS )=0.000 E(NOE )=33.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9070.682 E(kin)=3633.584 temperature=250.360 | | Etotal =-12704.266 grad(E)=25.227 E(BOND)=1414.198 E(ANGL)=1074.166 | | E(DIHE)=2264.644 E(IMPR)=262.345 E(VDW )=779.271 E(ELEC)=-18547.746 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=34.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.002 E(kin)=24.111 temperature=1.661 | | Etotal =26.012 grad(E)=0.248 E(BOND)=34.235 E(ANGL)=17.274 | | E(DIHE)=9.205 E(IMPR)=11.095 E(VDW )=23.476 E(ELEC)=36.676 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=3.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8971.271 E(kin)=3655.567 temperature=251.874 | | Etotal =-12626.838 grad(E)=25.373 E(BOND)=1422.356 E(ANGL)=1085.289 | | E(DIHE)=2270.407 E(IMPR)=266.134 E(VDW )=750.303 E(ELEC)=-18470.446 | | E(HARM)=0.000 E(CDIH)=15.526 E(NCS )=0.000 E(NOE )=33.593 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.390 E(kin)=34.533 temperature=2.379 | | Etotal =110.522 grad(E)=0.320 E(BOND)=32.991 E(ANGL)=27.475 | | E(DIHE)=9.424 E(IMPR)=14.251 E(VDW )=35.445 E(ELEC)=98.552 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=3.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9260.274 E(kin)=3660.076 temperature=252.185 | | Etotal =-12920.350 grad(E)=24.759 E(BOND)=1396.730 E(ANGL)=1050.363 | | E(DIHE)=2253.231 E(IMPR)=252.166 E(VDW )=749.530 E(ELEC)=-18661.846 | | E(HARM)=0.000 E(CDIH)=9.420 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)=-9164.627 E(kin)=3649.951 temperature=251.487 | | Etotal =-12814.578 grad(E)=25.080 E(BOND)=1400.698 E(ANGL)=1059.018 | | E(DIHE)=2257.186 E(IMPR)=261.767 E(VDW )=769.477 E(ELEC)=-18608.976 | | E(HARM)=0.000 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=30.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.867 E(kin)=23.471 temperature=1.617 | | Etotal =63.674 grad(E)=0.197 E(BOND)=31.938 E(ANGL)=17.803 | | E(DIHE)=6.076 E(IMPR)=8.392 E(VDW )=38.320 E(ELEC)=36.820 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9035.723 E(kin)=3653.695 temperature=251.745 | | Etotal =-12689.418 grad(E)=25.275 E(BOND)=1415.137 E(ANGL)=1076.532 | | E(DIHE)=2266.000 E(IMPR)=264.678 E(VDW )=756.694 E(ELEC)=-18516.623 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=32.468 | | 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)=143.815 E(kin)=31.395 temperature=2.163 | | Etotal =131.634 grad(E)=0.317 E(BOND)=34.203 E(ANGL)=27.609 | | E(DIHE)=10.505 E(IMPR)=12.772 E(VDW )=37.534 E(ELEC)=105.790 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9253.034 E(kin)=3587.895 temperature=247.212 | | Etotal =-12840.930 grad(E)=24.927 E(BOND)=1366.665 E(ANGL)=1053.968 | | E(DIHE)=2276.129 E(IMPR)=270.357 E(VDW )=903.277 E(ELEC)=-18752.248 | | E(HARM)=0.000 E(CDIH)=18.000 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9261.048 E(kin)=3625.514 temperature=249.804 | | Etotal =-12886.561 grad(E)=24.923 E(BOND)=1393.052 E(ANGL)=1047.627 | | E(DIHE)=2262.743 E(IMPR)=252.251 E(VDW )=824.431 E(ELEC)=-18708.385 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=26.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.765 E(kin)=22.496 temperature=1.550 | | Etotal =23.329 grad(E)=0.154 E(BOND)=29.910 E(ANGL)=14.472 | | E(DIHE)=8.221 E(IMPR)=7.050 E(VDW )=34.032 E(ELEC)=56.465 | | E(HARM)=0.000 E(CDIH)=2.674 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 200 steps ----------------------------- | E(kin)+E(total)=-9092.054 E(kin)=3646.650 temperature=251.260 | | Etotal =-12738.704 grad(E)=25.187 E(BOND)=1409.616 E(ANGL)=1069.306 | | E(DIHE)=2265.186 E(IMPR)=261.571 E(VDW )=773.629 E(ELEC)=-18564.564 | | E(HARM)=0.000 E(CDIH)=15.611 E(NCS )=0.000 E(NOE )=30.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.289 E(kin)=31.854 temperature=2.195 | | Etotal =142.895 grad(E)=0.323 E(BOND)=34.533 E(ANGL)=27.942 | | E(DIHE)=10.082 E(IMPR)=12.795 E(VDW )=46.973 E(ELEC)=126.829 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=4.610 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00268 -0.01690 -0.00343 ang. mom. [amu A/ps] : 47511.08794 -15336.57763 -60048.87826 kin. ener. [Kcal/mol] : 0.08856 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9466.147 E(kin)=3274.221 temperature=225.599 | | Etotal =-12740.367 grad(E)=25.625 E(BOND)=1345.090 E(ANGL)=1090.543 | | E(DIHE)=2276.129 E(IMPR)=355.920 E(VDW )=903.277 E(ELEC)=-18752.248 | | E(HARM)=0.000 E(CDIH)=18.000 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 | ------------------------------------------------------------------------------- NBONDS: found 619085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9946.887 E(kin)=3297.239 temperature=227.185 | | Etotal =-13244.127 grad(E)=24.026 E(BOND)=1314.875 E(ANGL)=983.911 | | E(DIHE)=2258.571 E(IMPR)=242.578 E(VDW )=844.521 E(ELEC)=-18933.427 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=34.614 | | 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)=-9758.834 E(kin)=3324.088 temperature=229.035 | | Etotal =-13082.922 grad(E)=24.298 E(BOND)=1344.320 E(ANGL)=988.162 | | E(DIHE)=2265.470 E(IMPR)=255.487 E(VDW )=853.708 E(ELEC)=-18834.175 | | E(HARM)=0.000 E(CDIH)=14.474 E(NCS )=0.000 E(NOE )=29.633 | | 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)=133.610 E(kin)=32.124 temperature=2.213 | | Etotal =112.451 grad(E)=0.326 E(BOND)=32.619 E(ANGL)=27.542 | | E(DIHE)=9.162 E(IMPR)=16.656 E(VDW )=11.620 E(ELEC)=60.949 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10083.991 E(kin)=3279.781 temperature=225.982 | | Etotal =-13363.772 grad(E)=23.927 E(BOND)=1316.022 E(ANGL)=970.700 | | E(DIHE)=2260.529 E(IMPR)=250.462 E(VDW )=880.007 E(ELEC)=-19086.762 | | E(HARM)=0.000 E(CDIH)=13.825 E(NCS )=0.000 E(NOE )=31.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10025.402 E(kin)=3281.922 temperature=226.130 | | Etotal =-13307.324 grad(E)=23.879 E(BOND)=1317.276 E(ANGL)=950.904 | | E(DIHE)=2261.224 E(IMPR)=244.749 E(VDW )=862.953 E(ELEC)=-18987.838 | | E(HARM)=0.000 E(CDIH)=13.753 E(NCS )=0.000 E(NOE )=29.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.008 E(kin)=23.773 temperature=1.638 | | Etotal =38.354 grad(E)=0.154 E(BOND)=21.034 E(ANGL)=15.599 | | E(DIHE)=4.063 E(IMPR)=9.343 E(VDW )=16.476 E(ELEC)=44.172 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9892.118 E(kin)=3303.005 temperature=227.582 | | Etotal =-13195.123 grad(E)=24.088 E(BOND)=1330.798 E(ANGL)=969.533 | | E(DIHE)=2263.347 E(IMPR)=250.118 E(VDW )=858.331 E(ELEC)=-18911.007 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=29.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.237 E(kin)=35.257 temperature=2.429 | | Etotal =140.169 grad(E)=0.330 E(BOND)=30.595 E(ANGL)=29.120 | | E(DIHE)=7.398 E(IMPR)=14.532 E(VDW )=14.987 E(ELEC)=93.467 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=3.516 | | 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 620031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10139.729 E(kin)=3295.985 temperature=227.099 | | Etotal =-13435.714 grad(E)=23.734 E(BOND)=1311.022 E(ANGL)=952.314 | | E(DIHE)=2252.264 E(IMPR)=229.837 E(VDW )=982.406 E(ELEC)=-19209.494 | | E(HARM)=0.000 E(CDIH)=15.831 E(NCS )=0.000 E(NOE )=30.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10115.968 E(kin)=3272.858 temperature=225.505 | | Etotal =-13388.825 grad(E)=23.737 E(BOND)=1309.996 E(ANGL)=945.192 | | E(DIHE)=2255.842 E(IMPR)=243.725 E(VDW )=918.352 E(ELEC)=-19108.774 | | E(HARM)=0.000 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=33.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.752 E(kin)=22.449 temperature=1.547 | | Etotal =25.705 grad(E)=0.246 E(BOND)=21.036 E(ANGL)=17.181 | | E(DIHE)=4.403 E(IMPR)=9.720 E(VDW )=29.543 E(ELEC)=45.765 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=2.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9966.735 E(kin)=3292.956 temperature=226.890 | | Etotal =-13259.690 grad(E)=23.971 E(BOND)=1323.864 E(ANGL)=961.419 | | E(DIHE)=2260.845 E(IMPR)=247.987 E(VDW )=878.338 E(ELEC)=-18976.929 | | E(HARM)=0.000 E(CDIH)=13.877 E(NCS )=0.000 E(NOE )=30.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.440 E(kin)=34.621 temperature=2.385 | | Etotal =147.161 grad(E)=0.346 E(BOND)=29.457 E(ANGL)=28.203 | | E(DIHE)=7.448 E(IMPR)=13.467 E(VDW )=35.231 E(ELEC)=123.344 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10181.247 E(kin)=3284.602 temperature=226.314 | | Etotal =-13465.848 grad(E)=23.492 E(BOND)=1284.950 E(ANGL)=914.902 | | E(DIHE)=2272.715 E(IMPR)=249.934 E(VDW )=1015.638 E(ELEC)=-19252.954 | | E(HARM)=0.000 E(CDIH)=19.777 E(NCS )=0.000 E(NOE )=29.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10174.787 E(kin)=3270.011 temperature=225.309 | | Etotal =-13444.798 grad(E)=23.634 E(BOND)=1304.852 E(ANGL)=935.855 | | E(DIHE)=2271.298 E(IMPR)=241.904 E(VDW )=1004.767 E(ELEC)=-19247.492 | | E(HARM)=0.000 E(CDIH)=13.718 E(NCS )=0.000 E(NOE )=30.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.728 E(kin)=19.398 temperature=1.337 | | Etotal =19.210 grad(E)=0.208 E(BOND)=20.556 E(ANGL)=18.678 | | E(DIHE)=7.459 E(IMPR)=9.666 E(VDW )=29.152 E(ELEC)=36.646 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=1.452 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10018.748 E(kin)=3287.220 temperature=226.495 | | Etotal =-13305.967 grad(E)=23.887 E(BOND)=1319.111 E(ANGL)=955.028 | | E(DIHE)=2263.458 E(IMPR)=246.466 E(VDW )=909.945 E(ELEC)=-19044.570 | | E(HARM)=0.000 E(CDIH)=13.837 E(NCS )=0.000 E(NOE )=30.758 | | 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 200 steps ----------------------- | E(kin)+E(total)=173.734 E(kin)=33.042 temperature=2.277 | | Etotal =150.861 grad(E)=0.349 E(BOND)=28.709 E(ANGL)=28.395 | | E(DIHE)=8.718 E(IMPR)=12.896 E(VDW )=64.346 E(ELEC)=159.599 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00520 0.00034 0.01397 ang. mom. [amu A/ps] : -1888.83160 39662.52194 65145.88828 kin. ener. [Kcal/mol] : 0.06463 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10567.445 E(kin)=2868.414 temperature=197.638 | | Etotal =-13435.860 grad(E)=23.649 E(BOND)=1264.638 E(ANGL)=948.668 | | E(DIHE)=2272.715 E(IMPR)=266.468 E(VDW )=1015.638 E(ELEC)=-19252.954 | | E(HARM)=0.000 E(CDIH)=19.777 E(NCS )=0.000 E(NOE )=29.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10893.255 E(kin)=2918.316 temperature=201.077 | | Etotal =-13811.571 grad(E)=22.887 E(BOND)=1256.402 E(ANGL)=862.148 | | E(DIHE)=2251.894 E(IMPR)=215.421 E(VDW )=988.579 E(ELEC)=-19431.773 | | E(HARM)=0.000 E(CDIH)=14.126 E(NCS )=0.000 E(NOE )=31.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10748.942 E(kin)=2943.801 temperature=202.833 | | Etotal =-13692.743 grad(E)=23.023 E(BOND)=1254.368 E(ANGL)=882.770 | | E(DIHE)=2270.944 E(IMPR)=229.351 E(VDW )=992.654 E(ELEC)=-19366.392 | | E(HARM)=0.000 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=29.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.274 E(kin)=25.773 temperature=1.776 | | Etotal =104.104 grad(E)=0.313 E(BOND)=21.596 E(ANGL)=23.537 | | E(DIHE)=7.021 E(IMPR)=9.791 E(VDW )=18.430 E(ELEC)=49.696 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=1.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10934.528 E(kin)=2902.985 temperature=200.020 | | Etotal =-13837.513 grad(E)=22.606 E(BOND)=1249.811 E(ANGL)=862.226 | | E(DIHE)=2253.639 E(IMPR)=237.510 E(VDW )=977.333 E(ELEC)=-19459.880 | | E(HARM)=0.000 E(CDIH)=15.175 E(NCS )=0.000 E(NOE )=26.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10911.384 E(kin)=2906.844 temperature=200.286 | | Etotal =-13818.228 grad(E)=22.708 E(BOND)=1231.308 E(ANGL)=864.440 | | E(DIHE)=2256.460 E(IMPR)=222.076 E(VDW )=981.318 E(ELEC)=-19418.998 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=30.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.134 E(kin)=18.711 temperature=1.289 | | Etotal =20.919 grad(E)=0.176 E(BOND)=21.800 E(ANGL)=13.550 | | E(DIHE)=4.941 E(IMPR)=7.812 E(VDW )=5.139 E(ELEC)=24.139 | | E(HARM)=0.000 E(CDIH)=2.887 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10830.163 E(kin)=2925.323 temperature=201.559 | | Etotal =-13755.485 grad(E)=22.865 E(BOND)=1242.838 E(ANGL)=873.605 | | E(DIHE)=2263.702 E(IMPR)=225.713 E(VDW )=986.986 E(ELEC)=-19392.695 | | E(HARM)=0.000 E(CDIH)=14.109 E(NCS )=0.000 E(NOE )=30.256 | | 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)=112.820 E(kin)=29.131 temperature=2.007 | | Etotal =97.848 grad(E)=0.299 E(BOND)=24.571 E(ANGL)=21.279 | | E(DIHE)=9.449 E(IMPR)=9.575 E(VDW )=14.669 E(ELEC)=47.096 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=2.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10986.338 E(kin)=2914.328 temperature=200.802 | | Etotal =-13900.666 grad(E)=22.352 E(BOND)=1245.430 E(ANGL)=826.321 | | E(DIHE)=2260.316 E(IMPR)=232.991 E(VDW )=1012.274 E(ELEC)=-19520.200 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=31.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10972.969 E(kin)=2909.166 temperature=200.446 | | Etotal =-13882.135 grad(E)=22.552 E(BOND)=1225.864 E(ANGL)=854.186 | | E(DIHE)=2261.678 E(IMPR)=222.253 E(VDW )=972.502 E(ELEC)=-19461.539 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=29.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.563 E(kin)=21.481 temperature=1.480 | | Etotal =24.204 grad(E)=0.226 E(BOND)=18.777 E(ANGL)=13.827 | | E(DIHE)=4.584 E(IMPR)=8.722 E(VDW )=19.312 E(ELEC)=22.997 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=3.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10877.765 E(kin)=2919.937 temperature=201.188 | | Etotal =-13797.702 grad(E)=22.761 E(BOND)=1237.180 E(ANGL)=867.132 | | E(DIHE)=2263.027 E(IMPR)=224.560 E(VDW )=982.158 E(ELEC)=-19415.643 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=30.163 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.597 E(kin)=27.885 temperature=1.921 | | Etotal =100.710 grad(E)=0.314 E(BOND)=24.167 E(ANGL)=21.199 | | E(DIHE)=8.212 E(IMPR)=9.441 E(VDW )=17.731 E(ELEC)=52.040 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10996.774 E(kin)=2936.292 temperature=202.315 | | Etotal =-13933.066 grad(E)=22.230 E(BOND)=1199.061 E(ANGL)=851.233 | | E(DIHE)=2263.561 E(IMPR)=244.811 E(VDW )=1033.717 E(ELEC)=-19563.568 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=26.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10995.404 E(kin)=2904.364 temperature=200.115 | | Etotal =-13899.768 grad(E)=22.474 E(BOND)=1228.880 E(ANGL)=854.262 | | E(DIHE)=2260.592 E(IMPR)=224.170 E(VDW )=1023.543 E(ELEC)=-19532.280 | | E(HARM)=0.000 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=27.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.270 E(kin)=16.415 temperature=1.131 | | Etotal =17.880 grad(E)=0.202 E(BOND)=23.422 E(ANGL)=17.475 | | E(DIHE)=5.078 E(IMPR)=8.528 E(VDW )=32.891 E(ELEC)=42.198 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=1.629 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10907.174 E(kin)=2916.044 temperature=200.920 | | Etotal =-13823.219 grad(E)=22.689 E(BOND)=1235.105 E(ANGL)=863.914 | | E(DIHE)=2262.419 E(IMPR)=224.462 E(VDW )=992.504 E(ELEC)=-19444.802 | | E(HARM)=0.000 E(CDIH)=13.590 E(NCS )=0.000 E(NOE )=29.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.630 E(kin)=26.382 temperature=1.818 | | Etotal =98.184 grad(E)=0.315 E(BOND)=24.251 E(ANGL)=21.082 | | E(DIHE)=7.625 E(IMPR)=9.223 E(VDW )=28.764 E(ELEC)=70.902 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=2.525 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00104 0.01689 0.00426 ang. mom. [amu A/ps] : 61067.22821-122680.42566-129612.72919 kin. ener. [Kcal/mol] : 0.08860 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11406.323 E(kin)=2506.483 temperature=172.701 | | Etotal =-13912.806 grad(E)=22.302 E(BOND)=1181.055 E(ANGL)=882.554 | | E(DIHE)=2263.561 E(IMPR)=251.755 E(VDW )=1033.717 E(ELEC)=-19563.568 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=26.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11728.231 E(kin)=2559.524 temperature=176.355 | | Etotal =-14287.755 grad(E)=21.440 E(BOND)=1175.637 E(ANGL)=789.772 | | E(DIHE)=2258.854 E(IMPR)=207.356 E(VDW )=987.641 E(ELEC)=-19751.614 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=29.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11592.541 E(kin)=2580.105 temperature=177.773 | | Etotal =-14172.647 grad(E)=21.628 E(BOND)=1165.548 E(ANGL)=806.542 | | E(DIHE)=2262.944 E(IMPR)=213.874 E(VDW )=965.590 E(ELEC)=-19627.862 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=28.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.913 E(kin)=23.403 temperature=1.613 | | Etotal =95.880 grad(E)=0.267 E(BOND)=21.576 E(ANGL)=21.773 | | E(DIHE)=4.256 E(IMPR)=7.763 E(VDW )=30.079 E(ELEC)=50.237 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=2.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11790.812 E(kin)=2525.300 temperature=173.997 | | Etotal =-14316.111 grad(E)=21.232 E(BOND)=1192.405 E(ANGL)=786.499 | | E(DIHE)=2258.667 E(IMPR)=199.229 E(VDW )=1126.181 E(ELEC)=-19915.172 | | E(HARM)=0.000 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=26.511 | | 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)=-11790.930 E(kin)=2546.513 temperature=175.459 | | Etotal =-14337.443 grad(E)=21.246 E(BOND)=1152.585 E(ANGL)=774.639 | | E(DIHE)=2266.160 E(IMPR)=203.451 E(VDW )=1048.965 E(ELEC)=-19825.132 | | E(HARM)=0.000 E(CDIH)=11.649 E(NCS )=0.000 E(NOE )=30.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.969 E(kin)=17.527 temperature=1.208 | | Etotal =20.825 grad(E)=0.131 E(BOND)=14.606 E(ANGL)=13.991 | | E(DIHE)=4.726 E(IMPR)=6.196 E(VDW )=48.300 E(ELEC)=51.201 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=3.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11691.735 E(kin)=2563.309 temperature=176.616 | | Etotal =-14255.045 grad(E)=21.437 E(BOND)=1159.067 E(ANGL)=790.591 | | E(DIHE)=2264.552 E(IMPR)=208.662 E(VDW )=1007.277 E(ELEC)=-19726.497 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=29.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.539 E(kin)=26.637 temperature=1.835 | | Etotal =107.717 grad(E)=0.284 E(BOND)=19.530 E(ANGL)=24.277 | | E(DIHE)=4.776 E(IMPR)=8.746 E(VDW )=57.937 E(ELEC)=110.912 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11854.822 E(kin)=2554.648 temperature=176.019 | | Etotal =-14409.471 grad(E)=21.093 E(BOND)=1162.905 E(ANGL)=753.479 | | E(DIHE)=2264.946 E(IMPR)=203.319 E(VDW )=1155.736 E(ELEC)=-19989.908 | | E(HARM)=0.000 E(CDIH)=10.666 E(NCS )=0.000 E(NOE )=29.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11831.806 E(kin)=2548.404 temperature=175.589 | | Etotal =-14380.210 grad(E)=21.184 E(BOND)=1154.300 E(ANGL)=772.880 | | E(DIHE)=2261.899 E(IMPR)=200.898 E(VDW )=1131.220 E(ELEC)=-19939.491 | | E(HARM)=0.000 E(CDIH)=10.555 E(NCS )=0.000 E(NOE )=27.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.805 E(kin)=12.717 temperature=0.876 | | Etotal =23.707 grad(E)=0.139 E(BOND)=16.515 E(ANGL)=12.291 | | E(DIHE)=7.089 E(IMPR)=5.887 E(VDW )=11.981 E(ELEC)=31.567 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=4.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11738.426 E(kin)=2558.341 temperature=176.274 | | Etotal =-14296.767 grad(E)=21.353 E(BOND)=1157.478 E(ANGL)=784.687 | | E(DIHE)=2263.668 E(IMPR)=206.074 E(VDW )=1048.591 E(ELEC)=-19797.495 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=28.627 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.767 E(kin)=24.007 temperature=1.654 | | Etotal =106.789 grad(E)=0.273 E(BOND)=18.715 E(ANGL)=22.649 | | E(DIHE)=5.790 E(IMPR)=8.714 E(VDW )=75.494 E(ELEC)=136.435 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=3.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11859.463 E(kin)=2563.157 temperature=176.606 | | Etotal =-14422.619 grad(E)=20.935 E(BOND)=1157.624 E(ANGL)=794.075 | | E(DIHE)=2273.516 E(IMPR)=197.253 E(VDW )=1136.330 E(ELEC)=-20020.785 | | E(HARM)=0.000 E(CDIH)=14.839 E(NCS )=0.000 E(NOE )=24.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11848.691 E(kin)=2540.724 temperature=175.060 | | Etotal =-14389.415 grad(E)=21.172 E(BOND)=1150.682 E(ANGL)=771.581 | | E(DIHE)=2274.767 E(IMPR)=203.985 E(VDW )=1153.631 E(ELEC)=-19985.665 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=28.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.056 E(kin)=14.502 temperature=0.999 | | Etotal =15.572 grad(E)=0.115 E(BOND)=16.593 E(ANGL)=12.926 | | E(DIHE)=5.760 E(IMPR)=6.283 E(VDW )=9.015 E(ELEC)=17.256 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=2.992 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11765.992 E(kin)=2553.937 temperature=175.970 | | Etotal =-14319.929 grad(E)=21.308 E(BOND)=1155.779 E(ANGL)=781.411 | | E(DIHE)=2266.443 E(IMPR)=205.552 E(VDW )=1074.851 E(ELEC)=-19844.537 | | E(HARM)=0.000 E(CDIH)=11.867 E(NCS )=0.000 E(NOE )=28.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.602 E(kin)=23.302 temperature=1.606 | | Etotal =101.109 grad(E)=0.255 E(BOND)=18.444 E(ANGL)=21.417 | | E(DIHE)=7.519 E(IMPR)=8.224 E(VDW )=79.772 E(ELEC)=143.786 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=3.510 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.00379 0.01633 0.01684 ang. mom. [amu A/ps] : 165935.97733 33577.68885 -66845.79725 kin. ener. [Kcal/mol] : 0.16428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12198.477 E(kin)=2194.254 temperature=151.188 | | Etotal =-14392.731 grad(E)=21.102 E(BOND)=1148.491 E(ANGL)=825.491 | | E(DIHE)=2273.516 E(IMPR)=204.858 E(VDW )=1136.330 E(ELEC)=-20020.785 | | E(HARM)=0.000 E(CDIH)=14.839 E(NCS )=0.000 E(NOE )=24.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12603.586 E(kin)=2191.064 temperature=150.968 | | Etotal =-14794.650 grad(E)=19.832 E(BOND)=1117.639 E(ANGL)=700.951 | | E(DIHE)=2264.933 E(IMPR)=183.084 E(VDW )=1125.559 E(ELEC)=-20226.102 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=27.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12455.000 E(kin)=2226.202 temperature=153.389 | | Etotal =-14681.201 grad(E)=20.198 E(BOND)=1100.355 E(ANGL)=726.501 | | E(DIHE)=2274.313 E(IMPR)=192.849 E(VDW )=1105.563 E(ELEC)=-20121.384 | | E(HARM)=0.000 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=28.598 | | 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)=121.961 E(kin)=27.711 temperature=1.909 | | Etotal =99.242 grad(E)=0.293 E(BOND)=20.825 E(ANGL)=25.469 | | E(DIHE)=5.109 E(IMPR)=7.760 E(VDW )=14.900 E(ELEC)=66.697 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=4.306 | | 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 632265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12687.121 E(kin)=2186.611 temperature=150.661 | | Etotal =-14873.732 grad(E)=19.755 E(BOND)=1093.871 E(ANGL)=708.502 | | E(DIHE)=2256.967 E(IMPR)=189.289 E(VDW )=1187.577 E(ELEC)=-20347.658 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=28.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12637.603 E(kin)=2187.194 temperature=150.701 | | Etotal =-14824.797 grad(E)=19.770 E(BOND)=1085.431 E(ANGL)=706.238 | | E(DIHE)=2260.531 E(IMPR)=181.462 E(VDW )=1160.345 E(ELEC)=-20259.104 | | E(HARM)=0.000 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=28.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.297 E(kin)=14.430 temperature=0.994 | | Etotal =34.761 grad(E)=0.127 E(BOND)=16.790 E(ANGL)=9.456 | | E(DIHE)=5.244 E(IMPR)=4.985 E(VDW )=16.246 E(ELEC)=44.503 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=1.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12546.301 E(kin)=2206.698 temperature=152.045 | | Etotal =-14752.999 grad(E)=19.984 E(BOND)=1092.893 E(ANGL)=716.369 | | E(DIHE)=2267.422 E(IMPR)=187.155 E(VDW )=1132.954 E(ELEC)=-20190.244 | | E(HARM)=0.000 E(CDIH)=11.865 E(NCS )=0.000 E(NOE )=28.587 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.289 E(kin)=29.470 temperature=2.031 | | Etotal =103.361 grad(E)=0.311 E(BOND)=20.334 E(ANGL)=21.719 | | E(DIHE)=8.619 E(IMPR)=8.657 E(VDW )=31.516 E(ELEC)=89.197 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=3.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12704.787 E(kin)=2180.630 temperature=150.249 | | Etotal =-14885.417 grad(E)=19.675 E(BOND)=1091.667 E(ANGL)=694.267 | | E(DIHE)=2261.586 E(IMPR)=183.474 E(VDW )=1097.798 E(ELEC)=-20256.723 | | E(HARM)=0.000 E(CDIH)=12.289 E(NCS )=0.000 E(NOE )=30.224 | | 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)=-12691.135 E(kin)=2179.103 temperature=150.144 | | Etotal =-14870.238 grad(E)=19.657 E(BOND)=1077.490 E(ANGL)=697.071 | | E(DIHE)=2260.581 E(IMPR)=180.865 E(VDW )=1144.557 E(ELEC)=-20270.135 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=27.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.574 E(kin)=11.245 temperature=0.775 | | Etotal =13.094 grad(E)=0.117 E(BOND)=20.204 E(ANGL)=11.897 | | E(DIHE)=4.026 E(IMPR)=7.114 E(VDW )=29.500 E(ELEC)=28.226 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=1.740 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12594.579 E(kin)=2197.500 temperature=151.411 | | Etotal =-14792.079 grad(E)=19.875 E(BOND)=1087.759 E(ANGL)=709.937 | | E(DIHE)=2265.141 E(IMPR)=185.059 E(VDW )=1136.821 E(ELEC)=-20216.874 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=28.289 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.393 E(kin)=28.113 temperature=1.937 | | Etotal =101.163 grad(E)=0.305 E(BOND)=21.551 E(ANGL)=21.081 | | E(DIHE)=8.082 E(IMPR)=8.697 E(VDW )=31.340 E(ELEC)=83.594 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=2.854 | | 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 634589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12724.000 E(kin)=2187.036 temperature=150.690 | | Etotal =-14911.036 grad(E)=19.619 E(BOND)=1067.408 E(ANGL)=709.850 | | E(DIHE)=2257.575 E(IMPR)=197.849 E(VDW )=1110.649 E(ELEC)=-20294.026 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=29.097 | | 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)=-12715.879 E(kin)=2179.483 temperature=150.170 | | Etotal =-14895.362 grad(E)=19.591 E(BOND)=1070.871 E(ANGL)=692.543 | | E(DIHE)=2262.006 E(IMPR)=184.496 E(VDW )=1128.047 E(ELEC)=-20272.667 | | E(HARM)=0.000 E(CDIH)=12.384 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 50 steps ----------------------- | E(kin)+E(total)=5.212 E(kin)=11.198 temperature=0.772 | | Etotal =11.722 grad(E)=0.116 E(BOND)=17.772 E(ANGL)=13.536 | | E(DIHE)=4.034 E(IMPR)=6.045 E(VDW )=23.700 E(ELEC)=31.196 | | E(HARM)=0.000 E(CDIH)=1.561 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 200 steps ----------------------------- | E(kin)+E(total)=-12624.904 E(kin)=2192.995 temperature=151.101 | | Etotal =-14817.900 grad(E)=19.804 E(BOND)=1083.537 E(ANGL)=705.588 | | E(DIHE)=2264.358 E(IMPR)=184.918 E(VDW )=1134.628 E(ELEC)=-20230.823 | | E(HARM)=0.000 E(CDIH)=11.938 E(NCS )=0.000 E(NOE )=27.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.878 E(kin)=26.172 temperature=1.803 | | Etotal =98.539 grad(E)=0.297 E(BOND)=21.926 E(ANGL)=20.877 | | E(DIHE)=7.410 E(IMPR)=8.119 E(VDW )=29.858 E(ELEC)=77.897 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.00460 0.01427 -0.00494 ang. mom. [amu A/ps] :-165041.05096 -16875.46970 84533.42453 kin. ener. [Kcal/mol] : 0.07252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13047.948 E(kin)=1829.979 temperature=126.088 | | Etotal =-14877.927 grad(E)=19.833 E(BOND)=1067.408 E(ANGL)=738.619 | | E(DIHE)=2257.575 E(IMPR)=202.190 E(VDW )=1110.649 E(ELEC)=-20294.026 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=29.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13446.683 E(kin)=1841.544 temperature=126.885 | | Etotal =-15288.226 grad(E)=17.877 E(BOND)=996.553 E(ANGL)=621.235 | | E(DIHE)=2258.357 E(IMPR)=161.255 E(VDW )=1131.154 E(ELEC)=-20496.252 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=29.289 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13288.525 E(kin)=1862.264 temperature=128.313 | | Etotal =-15150.789 grad(E)=18.628 E(BOND)=1011.461 E(ANGL)=644.172 | | E(DIHE)=2262.771 E(IMPR)=173.479 E(VDW )=1157.213 E(ELEC)=-20439.125 | | E(HARM)=0.000 E(CDIH)=11.575 E(NCS )=0.000 E(NOE )=27.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.976 E(kin)=23.744 temperature=1.636 | | Etotal =104.602 grad(E)=0.354 E(BOND)=21.991 E(ANGL)=23.218 | | E(DIHE)=3.788 E(IMPR)=8.740 E(VDW )=16.075 E(ELEC)=70.355 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=1.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13491.021 E(kin)=1829.918 temperature=126.084 | | Etotal =-15320.939 grad(E)=18.009 E(BOND)=997.107 E(ANGL)=600.421 | | E(DIHE)=2256.895 E(IMPR)=168.736 E(VDW )=1193.836 E(ELEC)=-20576.790 | | E(HARM)=0.000 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=28.517 | | 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)=-13453.718 E(kin)=1819.520 temperature=125.368 | | Etotal =-15273.238 grad(E)=18.252 E(BOND)=993.772 E(ANGL)=621.125 | | E(DIHE)=2254.803 E(IMPR)=170.733 E(VDW )=1185.420 E(ELEC)=-20538.350 | | E(HARM)=0.000 E(CDIH)=11.039 E(NCS )=0.000 E(NOE )=28.221 | | 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)=15.377 E(kin)=16.147 temperature=1.113 | | Etotal =25.425 grad(E)=0.214 E(BOND)=18.229 E(ANGL)=12.752 | | E(DIHE)=2.532 E(IMPR)=4.823 E(VDW )=22.434 E(ELEC)=38.886 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13371.121 E(kin)=1840.892 temperature=126.840 | | Etotal =-15212.013 grad(E)=18.440 E(BOND)=1002.616 E(ANGL)=632.648 | | E(DIHE)=2258.787 E(IMPR)=172.106 E(VDW )=1171.316 E(ELEC)=-20488.738 | | E(HARM)=0.000 E(CDIH)=11.307 E(NCS )=0.000 E(NOE )=27.943 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.407 E(kin)=29.479 temperature=2.031 | | Etotal =97.685 grad(E)=0.348 E(BOND)=22.049 E(ANGL)=21.992 | | E(DIHE)=5.124 E(IMPR)=7.191 E(VDW )=24.078 E(ELEC)=75.448 | | E(HARM)=0.000 E(CDIH)=1.675 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 637798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13520.190 E(kin)=1823.993 temperature=125.676 | | Etotal =-15344.182 grad(E)=18.000 E(BOND)=1008.540 E(ANGL)=604.896 | | E(DIHE)=2258.928 E(IMPR)=162.416 E(VDW )=1216.409 E(ELEC)=-20634.142 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=26.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13514.434 E(kin)=1817.606 temperature=125.236 | | Etotal =-15332.040 grad(E)=18.090 E(BOND)=990.767 E(ANGL)=610.459 | | E(DIHE)=2256.561 E(IMPR)=163.472 E(VDW )=1199.662 E(ELEC)=-20593.001 | | E(HARM)=0.000 E(CDIH)=11.878 E(NCS )=0.000 E(NOE )=28.163 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.360 E(kin)=10.982 temperature=0.757 | | Etotal =11.372 grad(E)=0.119 E(BOND)=14.837 E(ANGL)=8.276 | | E(DIHE)=4.322 E(IMPR)=7.511 E(VDW )=18.768 E(ELEC)=23.373 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13418.892 E(kin)=1833.130 temperature=126.306 | | Etotal =-15252.022 grad(E)=18.323 E(BOND)=998.667 E(ANGL)=625.252 | | E(DIHE)=2258.045 E(IMPR)=169.228 E(VDW )=1180.765 E(ELEC)=-20523.492 | | E(HARM)=0.000 E(CDIH)=11.497 E(NCS )=0.000 E(NOE )=28.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.738 E(kin)=27.204 temperature=1.874 | | Etotal =98.011 grad(E)=0.335 E(BOND)=20.705 E(ANGL)=21.323 | | E(DIHE)=4.983 E(IMPR)=8.358 E(VDW )=26.124 E(ELEC)=79.955 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=2.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13585.350 E(kin)=1809.086 temperature=124.649 | | Etotal =-15394.436 grad(E)=17.777 E(BOND)=1006.743 E(ANGL)=605.858 | | E(DIHE)=2259.836 E(IMPR)=171.135 E(VDW )=1309.263 E(ELEC)=-20797.772 | | E(HARM)=0.000 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=35.924 | | 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)=-13556.404 E(kin)=1821.787 temperature=125.524 | | Etotal =-15378.192 grad(E)=17.986 E(BOND)=991.833 E(ANGL)=617.714 | | E(DIHE)=2260.660 E(IMPR)=164.952 E(VDW )=1228.698 E(ELEC)=-20684.145 | | E(HARM)=0.000 E(CDIH)=11.947 E(NCS )=0.000 E(NOE )=30.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.772 E(kin)=11.178 temperature=0.770 | | Etotal =22.024 grad(E)=0.129 E(BOND)=14.221 E(ANGL)=11.812 | | E(DIHE)=3.344 E(IMPR)=5.655 E(VDW )=33.384 E(ELEC)=49.653 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=3.738 | | 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)=-13453.270 E(kin)=1830.295 temperature=126.110 | | Etotal =-15283.565 grad(E)=18.239 E(BOND)=996.958 E(ANGL)=623.367 | | E(DIHE)=2258.699 E(IMPR)=168.159 E(VDW )=1192.748 E(ELEC)=-20563.655 | | E(HARM)=0.000 E(CDIH)=11.610 E(NCS )=0.000 E(NOE )=28.550 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.323 E(kin)=24.706 temperature=1.702 | | Etotal =101.541 grad(E)=0.331 E(BOND)=19.515 E(ANGL)=19.660 | | E(DIHE)=4.764 E(IMPR)=7.988 E(VDW )=34.947 E(ELEC)=101.243 | | E(HARM)=0.000 E(CDIH)=1.547 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.00875 -0.00436 -0.00446 ang. mom. [amu A/ps] : -2787.94883 -17966.50629 2704.06284 kin. ener. [Kcal/mol] : 0.03362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13958.745 E(kin)=1413.223 temperature=97.373 | | Etotal =-15371.968 grad(E)=17.907 E(BOND)=1006.743 E(ANGL)=628.326 | | E(DIHE)=2259.836 E(IMPR)=171.135 E(VDW )=1309.263 E(ELEC)=-20797.772 | | E(HARM)=0.000 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=35.924 | | 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 641021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14277.451 E(kin)=1453.830 temperature=100.171 | | Etotal =-15731.281 grad(E)=16.313 E(BOND)=943.996 E(ANGL)=530.290 | | E(DIHE)=2251.964 E(IMPR)=144.581 E(VDW )=1253.354 E(ELEC)=-20896.041 | | E(HARM)=0.000 E(CDIH)=15.373 E(NCS )=0.000 E(NOE )=25.202 | | 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)=-14157.499 E(kin)=1490.436 temperature=102.693 | | Etotal =-15647.934 grad(E)=16.584 E(BOND)=930.657 E(ANGL)=560.349 | | E(DIHE)=2252.727 E(IMPR)=148.430 E(VDW )=1254.702 E(ELEC)=-20837.125 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=30.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.955 E(kin)=25.104 temperature=1.730 | | Etotal =90.480 grad(E)=0.294 E(BOND)=23.079 E(ANGL)=21.850 | | E(DIHE)=1.728 E(IMPR)=7.622 E(VDW )=19.645 E(ELEC)=40.091 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=3.400 | | 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 641389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14335.976 E(kin)=1435.978 temperature=98.941 | | Etotal =-15771.955 grad(E)=16.229 E(BOND)=925.083 E(ANGL)=529.144 | | E(DIHE)=2260.256 E(IMPR)=145.354 E(VDW )=1330.312 E(ELEC)=-20998.718 | | E(HARM)=0.000 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=28.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14315.293 E(kin)=1457.975 temperature=100.457 | | Etotal =-15773.268 grad(E)=16.190 E(BOND)=912.875 E(ANGL)=532.076 | | E(DIHE)=2253.699 E(IMPR)=141.539 E(VDW )=1287.480 E(ELEC)=-20939.585 | | E(HARM)=0.000 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=27.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.691 E(kin)=12.713 temperature=0.876 | | Etotal =19.325 grad(E)=0.131 E(BOND)=19.515 E(ANGL)=9.342 | | E(DIHE)=2.541 E(IMPR)=4.878 E(VDW )=19.562 E(ELEC)=37.990 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=1.159 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14236.396 E(kin)=1474.205 temperature=101.575 | | Etotal =-15710.601 grad(E)=16.387 E(BOND)=921.766 E(ANGL)=546.213 | | E(DIHE)=2253.213 E(IMPR)=144.984 E(VDW )=1271.091 E(ELEC)=-20888.355 | | E(HARM)=0.000 E(CDIH)=11.670 E(NCS )=0.000 E(NOE )=28.817 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.690 E(kin)=25.678 temperature=1.769 | | Etotal =90.594 grad(E)=0.301 E(BOND)=23.147 E(ANGL)=21.958 | | E(DIHE)=2.227 E(IMPR)=7.268 E(VDW )=25.552 E(ELEC)=64.419 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=2.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14372.498 E(kin)=1468.495 temperature=101.182 | | Etotal =-15840.993 grad(E)=15.834 E(BOND)=906.526 E(ANGL)=531.752 | | E(DIHE)=2249.415 E(IMPR)=142.889 E(VDW )=1294.715 E(ELEC)=-20999.639 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=24.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14369.784 E(kin)=1456.420 temperature=100.350 | | Etotal =-15826.204 grad(E)=16.013 E(BOND)=905.735 E(ANGL)=528.048 | | E(DIHE)=2253.626 E(IMPR)=144.597 E(VDW )=1301.069 E(ELEC)=-20996.021 | | E(HARM)=0.000 E(CDIH)=9.865 E(NCS )=0.000 E(NOE )=26.878 | | 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)=18.392 E(kin)=12.653 temperature=0.872 | | Etotal =16.924 grad(E)=0.127 E(BOND)=18.094 E(ANGL)=8.501 | | E(DIHE)=4.132 E(IMPR)=3.468 E(VDW )=11.501 E(ELEC)=22.368 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=0.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14280.858 E(kin)=1468.277 temperature=101.167 | | Etotal =-15749.135 grad(E)=16.262 E(BOND)=916.422 E(ANGL)=540.158 | | E(DIHE)=2253.350 E(IMPR)=144.855 E(VDW )=1281.084 E(ELEC)=-20924.244 | | E(HARM)=0.000 E(CDIH)=11.068 E(NCS )=0.000 E(NOE )=28.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.945 E(kin)=23.732 temperature=1.635 | | Etotal =92.394 grad(E)=0.311 E(BOND)=22.879 E(ANGL)=20.466 | | E(DIHE)=3.006 E(IMPR)=6.265 E(VDW )=26.059 E(ELEC)=74.225 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14378.716 E(kin)=1441.373 temperature=99.313 | | Etotal =-15820.089 grad(E)=15.993 E(BOND)=938.343 E(ANGL)=541.594 | | E(DIHE)=2260.700 E(IMPR)=149.791 E(VDW )=1323.182 E(ELEC)=-21078.300 | | E(HARM)=0.000 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=29.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14381.511 E(kin)=1451.685 temperature=100.023 | | Etotal =-15833.196 grad(E)=15.961 E(BOND)=900.805 E(ANGL)=533.522 | | E(DIHE)=2253.878 E(IMPR)=146.157 E(VDW )=1303.301 E(ELEC)=-21007.730 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=25.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.664 E(kin)=7.790 temperature=0.537 | | Etotal =8.495 grad(E)=0.116 E(BOND)=18.914 E(ANGL)=8.187 | | E(DIHE)=3.764 E(IMPR)=4.663 E(VDW )=8.857 E(ELEC)=27.067 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=1.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14306.022 E(kin)=1464.129 temperature=100.881 | | Etotal =-15770.151 grad(E)=16.187 E(BOND)=912.518 E(ANGL)=538.499 | | E(DIHE)=2253.482 E(IMPR)=145.181 E(VDW )=1286.638 E(ELEC)=-20945.115 | | E(HARM)=0.000 E(CDIH)=11.227 E(NCS )=0.000 E(NOE )=27.420 | | 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 200 steps ----------------------- | E(kin)+E(total)=104.742 E(kin)=22.118 temperature=1.524 | | Etotal =88.009 grad(E)=0.305 E(BOND)=22.972 E(ANGL)=18.416 | | E(DIHE)=3.220 E(IMPR)=5.932 E(VDW )=24.929 E(ELEC)=74.980 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.01105 0.00066 -0.00935 ang. mom. [amu A/ps] : -29580.36291 -97671.64906 103218.40216 kin. ener. [Kcal/mol] : 0.06109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14756.570 E(kin)=1063.519 temperature=73.278 | | Etotal =-15820.089 grad(E)=15.993 E(BOND)=938.343 E(ANGL)=541.594 | | E(DIHE)=2260.700 E(IMPR)=149.791 E(VDW )=1323.182 E(ELEC)=-21078.300 | | E(HARM)=0.000 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=29.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15112.832 E(kin)=1092.745 temperature=75.292 | | Etotal =-16205.577 grad(E)=14.117 E(BOND)=843.650 E(ANGL)=466.945 | | E(DIHE)=2250.012 E(IMPR)=126.782 E(VDW )=1295.448 E(ELEC)=-21223.739 | | E(HARM)=0.000 E(CDIH)=10.773 E(NCS )=0.000 E(NOE )=24.551 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14977.203 E(kin)=1132.199 temperature=78.010 | | Etotal =-16109.402 grad(E)=14.451 E(BOND)=837.631 E(ANGL)=480.837 | | E(DIHE)=2253.238 E(IMPR)=126.988 E(VDW )=1270.759 E(ELEC)=-21116.270 | | E(HARM)=0.000 E(CDIH)=11.214 E(NCS )=0.000 E(NOE )=26.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.695 E(kin)=25.800 temperature=1.778 | | Etotal =93.139 grad(E)=0.419 E(BOND)=25.265 E(ANGL)=18.158 | | E(DIHE)=2.885 E(IMPR)=5.756 E(VDW )=22.498 E(ELEC)=48.935 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=2.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15171.934 E(kin)=1085.789 temperature=74.813 | | Etotal =-16257.723 grad(E)=13.825 E(BOND)=845.502 E(ANGL)=443.885 | | E(DIHE)=2242.627 E(IMPR)=118.139 E(VDW )=1390.112 E(ELEC)=-21332.428 | | E(HARM)=0.000 E(CDIH)=8.223 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15150.493 E(kin)=1095.364 temperature=75.472 | | Etotal =-16245.857 grad(E)=13.916 E(BOND)=823.453 E(ANGL)=452.964 | | E(DIHE)=2247.448 E(IMPR)=123.083 E(VDW )=1364.109 E(ELEC)=-21293.782 | | E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=26.456 | | 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)=20.958 E(kin)=10.508 temperature=0.724 | | Etotal =20.398 grad(E)=0.153 E(BOND)=20.235 E(ANGL)=8.812 | | E(DIHE)=4.518 E(IMPR)=4.909 E(VDW )=28.582 E(ELEC)=44.130 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=0.716 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15063.848 E(kin)=1113.782 temperature=76.741 | | Etotal =-16177.630 grad(E)=14.184 E(BOND)=830.542 E(ANGL)=466.900 | | E(DIHE)=2250.343 E(IMPR)=125.035 E(VDW )=1317.434 E(ELEC)=-21205.026 | | E(HARM)=0.000 E(CDIH)=10.813 E(NCS )=0.000 E(NOE )=26.328 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.701 E(kin)=26.967 temperature=1.858 | | Etotal =95.919 grad(E)=0.414 E(BOND)=23.961 E(ANGL)=19.948 | | E(DIHE)=4.770 E(IMPR)=5.694 E(VDW )=53.292 E(ELEC)=100.243 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=1.543 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15171.377 E(kin)=1084.748 temperature=74.741 | | Etotal =-16256.125 grad(E)=13.816 E(BOND)=842.752 E(ANGL)=442.554 | | E(DIHE)=2250.635 E(IMPR)=118.158 E(VDW )=1322.233 E(ELEC)=-21269.393 | | E(HARM)=0.000 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=26.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15178.113 E(kin)=1088.342 temperature=74.988 | | Etotal =-16266.454 grad(E)=13.836 E(BOND)=822.181 E(ANGL)=454.684 | | E(DIHE)=2244.107 E(IMPR)=122.229 E(VDW )=1349.022 E(ELEC)=-21296.232 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=26.892 | | 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)=4.776 E(kin)=6.926 temperature=0.477 | | Etotal =8.218 grad(E)=0.110 E(BOND)=19.452 E(ANGL)=7.259 | | E(DIHE)=3.091 E(IMPR)=3.684 E(VDW )=22.400 E(ELEC)=32.355 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=0.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15101.936 E(kin)=1105.302 temperature=76.157 | | Etotal =-16207.238 grad(E)=14.068 E(BOND)=827.755 E(ANGL)=462.828 | | E(DIHE)=2248.264 E(IMPR)=124.100 E(VDW )=1327.963 E(ELEC)=-21235.428 | | E(HARM)=0.000 E(CDIH)=10.763 E(NCS )=0.000 E(NOE )=26.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.203 E(kin)=25.389 temperature=1.749 | | Etotal =88.935 grad(E)=0.381 E(BOND)=22.900 E(ANGL)=17.777 | | E(DIHE)=5.196 E(IMPR)=5.281 E(VDW )=47.774 E(ELEC)=94.322 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=1.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15163.710 E(kin)=1088.256 temperature=74.983 | | Etotal =-16251.967 grad(E)=13.905 E(BOND)=846.616 E(ANGL)=475.569 | | E(DIHE)=2253.039 E(IMPR)=121.450 E(VDW )=1332.214 E(ELEC)=-21321.821 | | E(HARM)=0.000 E(CDIH)=10.361 E(NCS )=0.000 E(NOE )=30.606 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15164.633 E(kin)=1087.845 temperature=74.954 | | Etotal =-16252.478 grad(E)=13.870 E(BOND)=821.777 E(ANGL)=460.617 | | E(DIHE)=2250.025 E(IMPR)=121.074 E(VDW )=1309.410 E(ELEC)=-21253.869 | | E(HARM)=0.000 E(CDIH)=9.549 E(NCS )=0.000 E(NOE )=28.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.144 E(kin)=6.128 temperature=0.422 | | Etotal =6.833 grad(E)=0.087 E(BOND)=18.189 E(ANGL)=8.543 | | E(DIHE)=2.247 E(IMPR)=4.177 E(VDW )=16.083 E(ELEC)=29.992 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=1.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15117.611 E(kin)=1100.937 temperature=75.856 | | Etotal =-16218.548 grad(E)=14.018 E(BOND)=826.260 E(ANGL)=462.275 | | E(DIHE)=2248.705 E(IMPR)=123.343 E(VDW )=1323.325 E(ELEC)=-21240.038 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=27.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.247 E(kin)=23.452 temperature=1.616 | | Etotal =79.546 grad(E)=0.344 E(BOND)=21.971 E(ANGL)=16.005 | | E(DIHE)=4.700 E(IMPR)=5.196 E(VDW )=42.907 E(ELEC)=83.433 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=1.748 | | 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] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00038 0.00869 -0.00534 ang. mom. [amu A/ps] : 33131.37901 37427.49442 41053.67016 kin. ener. [Kcal/mol] : 0.03031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15507.710 E(kin)=744.257 temperature=51.281 | | Etotal =-16251.967 grad(E)=13.905 E(BOND)=846.616 E(ANGL)=475.569 | | E(DIHE)=2253.039 E(IMPR)=121.450 E(VDW )=1332.214 E(ELEC)=-21321.821 | | E(HARM)=0.000 E(CDIH)=10.361 E(NCS )=0.000 E(NOE )=30.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15901.303 E(kin)=745.939 temperature=51.396 | | Etotal =-16647.242 grad(E)=11.440 E(BOND)=760.879 E(ANGL)=379.673 | | E(DIHE)=2245.337 E(IMPR)=101.877 E(VDW )=1353.962 E(ELEC)=-21524.862 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=26.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15762.264 E(kin)=773.437 temperature=53.291 | | Etotal =-16535.701 grad(E)=11.948 E(BOND)=752.676 E(ANGL)=397.104 | | E(DIHE)=2248.345 E(IMPR)=108.553 E(VDW )=1318.598 E(ELEC)=-21399.206 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=28.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.577 E(kin)=28.212 temperature=1.944 | | Etotal =99.478 grad(E)=0.568 E(BOND)=26.291 E(ANGL)=17.606 | | E(DIHE)=3.287 E(IMPR)=5.744 E(VDW )=20.767 E(ELEC)=64.639 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=1.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15955.348 E(kin)=728.061 temperature=50.165 | | Etotal =-16683.409 grad(E)=11.047 E(BOND)=764.163 E(ANGL)=373.643 | | E(DIHE)=2246.836 E(IMPR)=98.985 E(VDW )=1418.029 E(ELEC)=-21619.859 | | E(HARM)=0.000 E(CDIH)=9.225 E(NCS )=0.000 E(NOE )=25.570 | | 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)=-15935.317 E(kin)=731.584 temperature=50.407 | | Etotal =-16666.901 grad(E)=11.304 E(BOND)=741.140 E(ANGL)=378.898 | | E(DIHE)=2243.496 E(IMPR)=104.199 E(VDW )=1395.672 E(ELEC)=-21567.504 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=27.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.223 E(kin)=8.898 temperature=0.613 | | Etotal =14.542 grad(E)=0.223 E(BOND)=20.682 E(ANGL)=6.720 | | E(DIHE)=2.722 E(IMPR)=2.432 E(VDW )=17.171 E(ELEC)=30.712 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=1.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15848.790 E(kin)=752.511 temperature=51.849 | | Etotal =-16601.301 grad(E)=11.626 E(BOND)=746.908 E(ANGL)=388.001 | | E(DIHE)=2245.920 E(IMPR)=106.376 E(VDW )=1357.135 E(ELEC)=-21483.355 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=28.224 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.387 E(kin)=29.588 temperature=2.039 | | Etotal =96.732 grad(E)=0.538 E(BOND)=24.347 E(ANGL)=16.138 | | E(DIHE)=3.871 E(IMPR)=4.919 E(VDW )=42.990 E(ELEC)=98.193 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=1.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15954.834 E(kin)=740.007 temperature=50.988 | | Etotal =-16694.841 grad(E)=11.156 E(BOND)=751.249 E(ANGL)=361.904 | | E(DIHE)=2250.587 E(IMPR)=108.174 E(VDW )=1400.857 E(ELEC)=-21603.580 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=25.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15956.713 E(kin)=726.116 temperature=50.031 | | Etotal =-16682.829 grad(E)=11.220 E(BOND)=738.123 E(ANGL)=372.624 | | E(DIHE)=2247.662 E(IMPR)=102.466 E(VDW )=1420.309 E(ELEC)=-21599.871 | | E(HARM)=0.000 E(CDIH)=10.121 E(NCS )=0.000 E(NOE )=25.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.112 E(kin)=6.691 temperature=0.461 | | Etotal =6.942 grad(E)=0.120 E(BOND)=19.532 E(ANGL)=5.585 | | E(DIHE)=2.905 E(IMPR)=3.540 E(VDW )=14.646 E(ELEC)=23.879 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=0.943 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15884.765 E(kin)=743.712 temperature=51.243 | | Etotal =-16628.477 grad(E)=11.491 E(BOND)=743.980 E(ANGL)=382.875 | | E(DIHE)=2246.501 E(IMPR)=105.073 E(VDW )=1378.193 E(ELEC)=-21522.193 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=27.395 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.148 E(kin)=27.448 temperature=1.891 | | Etotal =87.927 grad(E)=0.484 E(BOND)=23.227 E(ANGL)=15.381 | | E(DIHE)=3.671 E(IMPR)=4.869 E(VDW )=46.803 E(ELEC)=98.157 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15935.310 E(kin)=709.880 temperature=48.912 | | Etotal =-16645.190 grad(E)=11.484 E(BOND)=775.173 E(ANGL)=383.127 | | E(DIHE)=2252.810 E(IMPR)=111.408 E(VDW )=1380.911 E(ELEC)=-21584.350 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=24.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15953.204 E(kin)=722.632 temperature=49.791 | | Etotal =-16675.836 grad(E)=11.224 E(BOND)=736.482 E(ANGL)=382.404 | | E(DIHE)=2252.267 E(IMPR)=103.032 E(VDW )=1378.212 E(ELEC)=-21563.482 | | E(HARM)=0.000 E(CDIH)=10.447 E(NCS )=0.000 E(NOE )=24.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.524 E(kin)=6.200 temperature=0.427 | | Etotal =11.657 grad(E)=0.111 E(BOND)=20.435 E(ANGL)=5.657 | | E(DIHE)=2.444 E(IMPR)=2.731 E(VDW )=11.846 E(ELEC)=20.463 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.013 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15901.875 E(kin)=738.442 temperature=50.880 | | Etotal =-16640.317 grad(E)=11.424 E(BOND)=742.105 E(ANGL)=382.757 | | E(DIHE)=2247.942 E(IMPR)=104.563 E(VDW )=1378.198 E(ELEC)=-21532.515 | | E(HARM)=0.000 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=26.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.614 E(kin)=25.651 temperature=1.767 | | Etotal =79.075 grad(E)=0.438 E(BOND)=22.794 E(ANGL)=13.619 | | E(DIHE)=4.223 E(IMPR)=4.519 E(VDW )=40.963 E(ELEC)=87.467 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=2.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : -0.00011 -0.01691 0.00442 ang. mom. [amu A/ps] : -55786.60280 -23761.33581 -24214.40985 kin. ener. [Kcal/mol] : 0.08888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16282.310 E(kin)=362.880 temperature=25.003 | | Etotal =-16645.190 grad(E)=11.484 E(BOND)=775.173 E(ANGL)=383.127 | | E(DIHE)=2252.810 E(IMPR)=111.408 E(VDW )=1380.911 E(ELEC)=-21584.350 | | E(HARM)=0.000 E(CDIH)=11.551 E(NCS )=0.000 E(NOE )=24.180 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16683.600 E(kin)=378.838 temperature=26.103 | | Etotal =-17062.437 grad(E)=7.859 E(BOND)=672.166 E(ANGL)=297.328 | | E(DIHE)=2246.059 E(IMPR)=82.587 E(VDW )=1408.495 E(ELEC)=-21803.166 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=24.385 | | 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)=-16538.157 E(kin)=411.693 temperature=28.366 | | Etotal =-16949.850 grad(E)=8.653 E(BOND)=663.274 E(ANGL)=319.237 | | E(DIHE)=2248.764 E(IMPR)=87.515 E(VDW )=1367.815 E(ELEC)=-21670.708 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=24.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.570 E(kin)=27.568 temperature=1.899 | | Etotal =98.040 grad(E)=0.719 E(BOND)=25.211 E(ANGL)=16.693 | | E(DIHE)=2.780 E(IMPR)=4.079 E(VDW )=17.003 E(ELEC)=73.433 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=1.075 | | 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 648091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16728.009 E(kin)=364.133 temperature=25.089 | | Etotal =-17092.142 grad(E)=7.548 E(BOND)=676.395 E(ANGL)=294.255 | | E(DIHE)=2240.861 E(IMPR)=81.286 E(VDW )=1484.785 E(ELEC)=-21901.817 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=24.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16712.171 E(kin)=367.789 temperature=25.341 | | Etotal =-17079.960 grad(E)=7.791 E(BOND)=649.463 E(ANGL)=295.275 | | E(DIHE)=2243.738 E(IMPR)=83.007 E(VDW )=1457.899 E(ELEC)=-21842.663 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=24.333 | | 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)=12.491 E(kin)=7.276 temperature=0.501 | | Etotal =12.231 grad(E)=0.220 E(BOND)=18.696 E(ANGL)=5.587 | | E(DIHE)=1.847 E(IMPR)=2.210 E(VDW )=24.343 E(ELEC)=38.745 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=0.552 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16625.164 E(kin)=389.741 temperature=26.854 | | Etotal =-17014.905 grad(E)=8.222 E(BOND)=656.369 E(ANGL)=307.256 | | E(DIHE)=2246.251 E(IMPR)=85.261 E(VDW )=1412.857 E(ELEC)=-21756.685 | | E(HARM)=0.000 E(CDIH)=9.448 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.134 E(kin)=29.805 temperature=2.054 | | Etotal =95.461 grad(E)=0.684 E(BOND)=23.243 E(ANGL)=17.277 | | E(DIHE)=3.447 E(IMPR)=3.980 E(VDW )=49.696 E(ELEC)=104.110 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=0.855 | | 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 648545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16731.438 E(kin)=370.098 temperature=25.500 | | Etotal =-17101.536 grad(E)=7.539 E(BOND)=665.562 E(ANGL)=285.108 | | E(DIHE)=2244.240 E(IMPR)=81.133 E(VDW )=1443.841 E(ELEC)=-21855.916 | | E(HARM)=0.000 E(CDIH)=9.225 E(NCS )=0.000 E(NOE )=25.269 | | 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)=-16731.779 E(kin)=363.485 temperature=25.045 | | Etotal =-17095.264 grad(E)=7.691 E(BOND)=650.607 E(ANGL)=294.496 | | E(DIHE)=2241.384 E(IMPR)=82.113 E(VDW )=1472.339 E(ELEC)=-21869.509 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=24.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.154 E(kin)=5.510 temperature=0.380 | | Etotal =5.483 grad(E)=0.160 E(BOND)=16.754 E(ANGL)=5.229 | | E(DIHE)=1.758 E(IMPR)=1.818 E(VDW )=9.771 E(ELEC)=18.726 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=0.477 | | 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)=-16660.702 E(kin)=380.989 temperature=26.251 | | Etotal =-17041.691 grad(E)=8.045 E(BOND)=654.448 E(ANGL)=303.002 | | E(DIHE)=2244.629 E(IMPR)=84.212 E(VDW )=1432.685 E(ELEC)=-21794.293 | | E(HARM)=0.000 E(CDIH)=9.152 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.678 E(kin)=27.487 temperature=1.894 | | Etotal =86.719 grad(E)=0.619 E(BOND)=21.473 E(ANGL)=15.629 | | E(DIHE)=3.770 E(IMPR)=3.724 E(VDW )=49.644 E(ELEC)=100.854 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=0.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16707.663 E(kin)=353.148 temperature=24.332 | | Etotal =-17060.811 grad(E)=7.985 E(BOND)=670.699 E(ANGL)=303.679 | | E(DIHE)=2246.238 E(IMPR)=83.368 E(VDW )=1395.729 E(ELEC)=-21796.885 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=27.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16721.209 E(kin)=359.657 temperature=24.781 | | Etotal =-17080.867 grad(E)=7.752 E(BOND)=646.296 E(ANGL)=296.518 | | E(DIHE)=2244.339 E(IMPR)=85.354 E(VDW )=1414.736 E(ELEC)=-21802.267 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=25.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.253 E(kin)=3.791 temperature=0.261 | | Etotal =8.648 grad(E)=0.099 E(BOND)=17.555 E(ANGL)=4.452 | | E(DIHE)=1.514 E(IMPR)=3.009 E(VDW )=16.042 E(ELEC)=28.597 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=0.842 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16675.829 E(kin)=375.656 temperature=25.883 | | Etotal =-17051.485 grad(E)=7.972 E(BOND)=652.410 E(ANGL)=301.381 | | E(DIHE)=2244.556 E(IMPR)=84.497 E(VDW )=1428.198 E(ELEC)=-21796.287 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=24.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.268 E(kin)=25.604 temperature=1.764 | | Etotal =77.114 grad(E)=0.553 E(BOND)=20.865 E(ANGL)=14.002 | | E(DIHE)=3.354 E(IMPR)=3.593 E(VDW )=44.420 E(ELEC)=88.572 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=0.935 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72233 18.73767 -8.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14607 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17060.811 grad(E)=7.985 E(BOND)=670.699 E(ANGL)=303.679 | | E(DIHE)=2246.238 E(IMPR)=83.368 E(VDW )=1395.729 E(ELEC)=-21796.885 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=27.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17068.649 grad(E)=7.692 E(BOND)=666.969 E(ANGL)=300.514 | | E(DIHE)=2246.231 E(IMPR)=82.637 E(VDW )=1395.707 E(ELEC)=-21797.019 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=27.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17125.901 grad(E)=5.335 E(BOND)=638.310 E(ANGL)=277.930 | | E(DIHE)=2246.207 E(IMPR)=78.336 E(VDW )=1395.596 E(ELEC)=-21798.233 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=27.313 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17168.818 grad(E)=4.786 E(BOND)=608.235 E(ANGL)=264.249 | | E(DIHE)=2246.376 E(IMPR)=81.421 E(VDW )=1395.812 E(ELEC)=-21800.564 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=27.280 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17181.519 grad(E)=7.584 E(BOND)=583.204 E(ANGL)=258.849 | | E(DIHE)=2245.846 E(IMPR)=96.386 E(VDW )=1395.208 E(ELEC)=-21796.356 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=27.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17192.017 grad(E)=4.107 E(BOND)=590.959 E(ANGL)=260.218 | | E(DIHE)=2246.027 E(IMPR)=77.983 E(VDW )=1395.399 E(ELEC)=-21798.048 | | E(HARM)=0.000 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=27.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17217.526 grad(E)=2.410 E(BOND)=574.692 E(ANGL)=252.714 | | E(DIHE)=2245.719 E(IMPR)=73.446 E(VDW )=1394.240 E(ELEC)=-21793.526 | | E(HARM)=0.000 E(CDIH)=8.288 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17225.734 grad(E)=2.574 E(BOND)=566.911 E(ANGL)=248.953 | | E(DIHE)=2245.493 E(IMPR)=73.718 E(VDW )=1393.284 E(ELEC)=-21789.125 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=26.679 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17236.628 grad(E)=3.452 E(BOND)=559.545 E(ANGL)=245.155 | | E(DIHE)=2245.430 E(IMPR)=74.787 E(VDW )=1391.403 E(ELEC)=-21787.484 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17236.981 grad(E)=2.907 E(BOND)=560.291 E(ANGL)=245.479 | | E(DIHE)=2245.424 E(IMPR)=73.281 E(VDW )=1391.673 E(ELEC)=-21787.730 | | E(HARM)=0.000 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=26.375 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17248.542 grad(E)=2.687 E(BOND)=555.640 E(ANGL)=243.303 | | E(DIHE)=2245.570 E(IMPR)=71.575 E(VDW )=1389.873 E(ELEC)=-21788.688 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=26.011 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17248.551 grad(E)=2.763 E(BOND)=555.575 E(ANGL)=243.282 | | E(DIHE)=2245.576 E(IMPR)=71.732 E(VDW )=1389.824 E(ELEC)=-21788.716 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=26.001 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17262.086 grad(E)=2.048 E(BOND)=552.681 E(ANGL)=241.613 | | E(DIHE)=2245.629 E(IMPR)=69.035 E(VDW )=1387.903 E(ELEC)=-21792.702 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=25.642 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17263.371 grad(E)=2.664 E(BOND)=552.612 E(ANGL)=241.663 | | E(DIHE)=2245.698 E(IMPR)=70.230 E(VDW )=1387.186 E(ELEC)=-21794.360 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=25.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17271.455 grad(E)=3.517 E(BOND)=553.931 E(ANGL)=240.403 | | E(DIHE)=2245.271 E(IMPR)=73.749 E(VDW )=1385.120 E(ELEC)=-21803.043 | | E(HARM)=0.000 E(CDIH)=8.063 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17273.115 grad(E)=2.366 E(BOND)=552.787 E(ANGL)=240.328 | | E(DIHE)=2245.379 E(IMPR)=70.015 E(VDW )=1385.658 E(ELEC)=-21800.515 | | E(HARM)=0.000 E(CDIH)=8.057 E(NCS )=0.000 E(NOE )=25.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.603 grad(E)=1.745 E(BOND)=553.593 E(ANGL)=237.398 | | E(DIHE)=2245.099 E(IMPR)=68.962 E(VDW )=1384.328 E(ELEC)=-21806.891 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=24.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.309 grad(E)=2.562 E(BOND)=556.679 E(ANGL)=235.968 | | E(DIHE)=2244.937 E(IMPR)=71.270 E(VDW )=1383.274 E(ELEC)=-21813.078 | | E(HARM)=0.000 E(CDIH)=7.940 E(NCS )=0.000 E(NOE )=24.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17303.256 grad(E)=2.659 E(BOND)=561.245 E(ANGL)=233.371 | | E(DIHE)=2244.736 E(IMPR)=72.925 E(VDW )=1381.712 E(ELEC)=-21829.497 | | E(HARM)=0.000 E(CDIH)=7.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17303.260 grad(E)=2.615 E(BOND)=561.108 E(ANGL)=233.365 | | E(DIHE)=2244.734 E(IMPR)=72.778 E(VDW )=1381.729 E(ELEC)=-21829.230 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=24.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17308.580 grad(E)=4.449 E(BOND)=568.375 E(ANGL)=233.541 | | E(DIHE)=2244.891 E(IMPR)=78.716 E(VDW )=1381.186 E(ELEC)=-21847.335 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=24.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17312.352 grad(E)=2.505 E(BOND)=564.313 E(ANGL)=232.910 | | E(DIHE)=2244.814 E(IMPR)=72.508 E(VDW )=1381.248 E(ELEC)=-21840.261 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=24.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17321.306 grad(E)=1.617 E(BOND)=568.205 E(ANGL)=232.962 | | E(DIHE)=2244.604 E(IMPR)=69.717 E(VDW )=1381.311 E(ELEC)=-21850.148 | | E(HARM)=0.000 E(CDIH)=7.851 E(NCS )=0.000 E(NOE )=24.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17321.354 grad(E)=1.733 E(BOND)=568.708 E(ANGL)=233.059 | | E(DIHE)=2244.596 E(IMPR)=69.832 E(VDW )=1381.335 E(ELEC)=-21850.927 | | E(HARM)=0.000 E(CDIH)=7.852 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.364 grad(E)=1.692 E(BOND)=568.917 E(ANGL)=232.243 | | E(DIHE)=2244.452 E(IMPR)=69.248 E(VDW )=1381.373 E(ELEC)=-21854.618 | | E(HARM)=0.000 E(CDIH)=7.774 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17326.500 grad(E)=1.991 E(BOND)=569.122 E(ANGL)=232.188 | | E(DIHE)=2244.429 E(IMPR)=69.675 E(VDW )=1381.396 E(ELEC)=-21855.332 | | E(HARM)=0.000 E(CDIH)=7.762 E(NCS )=0.000 E(NOE )=24.260 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17332.202 grad(E)=1.661 E(BOND)=568.430 E(ANGL)=231.198 | | E(DIHE)=2244.342 E(IMPR)=68.958 E(VDW )=1381.504 E(ELEC)=-21858.652 | | E(HARM)=0.000 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=24.371 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17332.270 grad(E)=1.847 E(BOND)=568.476 E(ANGL)=231.163 | | E(DIHE)=2244.336 E(IMPR)=69.256 E(VDW )=1381.531 E(ELEC)=-21859.054 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=24.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17338.848 grad(E)=1.509 E(BOND)=565.788 E(ANGL)=230.308 | | E(DIHE)=2244.106 E(IMPR)=68.620 E(VDW )=1381.864 E(ELEC)=-21861.614 | | E(HARM)=0.000 E(CDIH)=7.575 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17339.628 grad(E)=2.051 E(BOND)=565.024 E(ANGL)=230.303 | | E(DIHE)=2244.016 E(IMPR)=69.647 E(VDW )=1382.100 E(ELEC)=-21862.842 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=24.568 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17345.635 grad(E)=2.063 E(BOND)=561.659 E(ANGL)=230.570 | | E(DIHE)=2243.766 E(IMPR)=69.665 E(VDW )=1383.155 E(ELEC)=-21866.832 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=24.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17345.844 grad(E)=1.715 E(BOND)=561.934 E(ANGL)=230.379 | | E(DIHE)=2243.799 E(IMPR)=68.964 E(VDW )=1382.960 E(ELEC)=-21866.217 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=24.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17351.011 grad(E)=1.130 E(BOND)=559.771 E(ANGL)=230.138 | | E(DIHE)=2243.509 E(IMPR)=68.305 E(VDW )=1383.797 E(ELEC)=-21869.069 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=24.852 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17351.204 grad(E)=1.336 E(BOND)=559.572 E(ANGL)=230.245 | | E(DIHE)=2243.454 E(IMPR)=68.647 E(VDW )=1384.020 E(ELEC)=-21869.735 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=24.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.459 grad(E)=1.078 E(BOND)=558.252 E(ANGL)=229.431 | | E(DIHE)=2243.301 E(IMPR)=68.183 E(VDW )=1384.782 E(ELEC)=-21872.073 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=24.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17355.901 grad(E)=1.439 E(BOND)=558.058 E(ANGL)=229.335 | | E(DIHE)=2243.249 E(IMPR)=68.697 E(VDW )=1385.155 E(ELEC)=-21873.103 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=24.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17360.626 grad(E)=1.954 E(BOND)=557.054 E(ANGL)=228.397 | | E(DIHE)=2242.868 E(IMPR)=69.641 E(VDW )=1386.396 E(ELEC)=-21877.699 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=25.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.626 grad(E)=1.965 E(BOND)=557.053 E(ANGL)=228.396 | | E(DIHE)=2242.866 E(IMPR)=69.663 E(VDW )=1386.404 E(ELEC)=-21877.726 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=25.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17365.318 grad(E)=1.463 E(BOND)=557.447 E(ANGL)=228.467 | | E(DIHE)=2242.464 E(IMPR)=69.257 E(VDW )=1388.151 E(ELEC)=-21883.861 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=25.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17365.318 grad(E)=1.453 E(BOND)=557.438 E(ANGL)=228.462 | | E(DIHE)=2242.467 E(IMPR)=69.241 E(VDW )=1388.138 E(ELEC)=-21883.820 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=25.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17368.895 grad(E)=1.206 E(BOND)=557.728 E(ANGL)=228.241 | | E(DIHE)=2242.316 E(IMPR)=69.166 E(VDW )=1389.347 E(ELEC)=-21888.468 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=25.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17369.554 grad(E)=1.753 E(BOND)=558.306 E(ANGL)=228.335 | | E(DIHE)=2242.228 E(IMPR)=70.084 E(VDW )=1390.180 E(ELEC)=-21891.487 | | E(HARM)=0.000 E(CDIH)=7.811 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.581 grad(E)=1.431 E(BOND)=560.528 E(ANGL)=228.517 | | E(DIHE)=2241.931 E(IMPR)=69.451 E(VDW )=1392.550 E(ELEC)=-21899.315 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=24.886 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17373.591 grad(E)=1.361 E(BOND)=560.376 E(ANGL)=228.480 | | E(DIHE)=2241.944 E(IMPR)=69.364 E(VDW )=1392.433 E(ELEC)=-21898.948 | | E(HARM)=0.000 E(CDIH)=7.868 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.019 grad(E)=1.027 E(BOND)=561.195 E(ANGL)=227.985 | | E(DIHE)=2241.738 E(IMPR)=68.920 E(VDW )=1393.920 E(ELEC)=-21903.323 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=24.796 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17377.703 grad(E)=1.458 E(BOND)=562.240 E(ANGL)=227.975 | | E(DIHE)=2241.622 E(IMPR)=69.379 E(VDW )=1394.995 E(ELEC)=-21906.331 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=24.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17380.374 grad(E)=1.835 E(BOND)=564.759 E(ANGL)=227.653 | | E(DIHE)=2241.560 E(IMPR)=69.502 E(VDW )=1397.532 E(ELEC)=-21913.545 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=24.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17380.748 grad(E)=1.305 E(BOND)=563.888 E(ANGL)=227.605 | | E(DIHE)=2241.570 E(IMPR)=68.791 E(VDW )=1396.849 E(ELEC)=-21911.676 | | E(HARM)=0.000 E(CDIH)=7.586 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.837 grad(E)=0.962 E(BOND)=564.696 E(ANGL)=227.285 | | E(DIHE)=2241.580 E(IMPR)=68.185 E(VDW )=1398.394 E(ELEC)=-21916.194 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=24.610 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17384.078 grad(E)=1.225 E(BOND)=565.227 E(ANGL)=227.315 | | E(DIHE)=2241.595 E(IMPR)=68.427 E(VDW )=1398.986 E(ELEC)=-21917.853 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=24.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17387.111 grad(E)=1.294 E(BOND)=565.690 E(ANGL)=226.924 | | E(DIHE)=2241.253 E(IMPR)=68.679 E(VDW )=1401.035 E(ELEC)=-21922.960 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=24.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17387.114 grad(E)=1.336 E(BOND)=565.728 E(ANGL)=226.926 | | E(DIHE)=2241.243 E(IMPR)=68.743 E(VDW )=1401.107 E(ELEC)=-21923.131 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=24.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.841 grad(E)=1.449 E(BOND)=565.272 E(ANGL)=226.294 | | E(DIHE)=2241.090 E(IMPR)=69.328 E(VDW )=1403.060 E(ELEC)=-21927.109 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=24.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17389.870 grad(E)=1.309 E(BOND)=565.257 E(ANGL)=226.315 | | E(DIHE)=2241.103 E(IMPR)=69.097 E(VDW )=1402.873 E(ELEC)=-21926.741 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=24.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17392.929 grad(E)=0.903 E(BOND)=563.776 E(ANGL)=225.563 | | E(DIHE)=2241.084 E(IMPR)=68.916 E(VDW )=1404.762 E(ELEC)=-21929.214 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=24.533 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17393.008 grad(E)=1.045 E(BOND)=563.635 E(ANGL)=225.512 | | E(DIHE)=2241.089 E(IMPR)=69.121 E(VDW )=1405.133 E(ELEC)=-21929.680 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=24.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17395.193 grad(E)=1.119 E(BOND)=561.815 E(ANGL)=225.285 | | E(DIHE)=2240.870 E(IMPR)=68.953 E(VDW )=1406.670 E(ELEC)=-21931.030 | | E(HARM)=0.000 E(CDIH)=7.739 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17395.211 grad(E)=1.228 E(BOND)=561.683 E(ANGL)=225.296 | | E(DIHE)=2240.849 E(IMPR)=69.045 E(VDW )=1406.830 E(ELEC)=-21931.167 | | E(HARM)=0.000 E(CDIH)=7.749 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17396.547 grad(E)=1.397 E(BOND)=560.671 E(ANGL)=225.709 | | E(DIHE)=2240.631 E(IMPR)=68.691 E(VDW )=1408.735 E(ELEC)=-21933.336 | | E(HARM)=0.000 E(CDIH)=7.870 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17396.792 grad(E)=0.941 E(BOND)=560.853 E(ANGL)=225.513 | | E(DIHE)=2240.689 E(IMPR)=68.371 E(VDW )=1408.187 E(ELEC)=-21932.724 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=24.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-17398.277 grad(E)=0.700 E(BOND)=560.691 E(ANGL)=225.537 | | E(DIHE)=2240.693 E(IMPR)=68.001 E(VDW )=1409.053 E(ELEC)=-21934.548 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=24.477 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17399.110 grad(E)=1.036 E(BOND)=560.872 E(ANGL)=225.861 | | E(DIHE)=2240.720 E(IMPR)=68.054 E(VDW )=1410.388 E(ELEC)=-21937.279 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=24.463 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17400.879 grad(E)=1.376 E(BOND)=561.520 E(ANGL)=226.014 | | E(DIHE)=2240.801 E(IMPR)=68.117 E(VDW )=1412.742 E(ELEC)=-21942.243 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=24.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17400.984 grad(E)=1.094 E(BOND)=561.317 E(ANGL)=225.932 | | E(DIHE)=2240.783 E(IMPR)=67.808 E(VDW )=1412.280 E(ELEC)=-21941.291 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=24.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.322 grad(E)=0.765 E(BOND)=561.672 E(ANGL)=225.587 | | E(DIHE)=2240.640 E(IMPR)=67.698 E(VDW )=1414.299 E(ELEC)=-21945.357 | | E(HARM)=0.000 E(CDIH)=7.713 E(NCS )=0.000 E(NOE )=24.427 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17403.474 grad(E)=0.951 E(BOND)=561.958 E(ANGL)=225.593 | | E(DIHE)=2240.599 E(IMPR)=67.954 E(VDW )=1414.983 E(ELEC)=-21946.693 | | E(HARM)=0.000 E(CDIH)=7.708 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17405.519 grad(E)=0.881 E(BOND)=562.706 E(ANGL)=224.937 | | E(DIHE)=2240.355 E(IMPR)=68.016 E(VDW )=1417.112 E(ELEC)=-21950.820 | | E(HARM)=0.000 E(CDIH)=7.752 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.535 grad(E)=0.962 E(BOND)=562.830 E(ANGL)=224.905 | | E(DIHE)=2240.335 E(IMPR)=68.111 E(VDW )=1417.323 E(ELEC)=-21951.219 | | E(HARM)=0.000 E(CDIH)=7.757 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17406.701 grad(E)=1.613 E(BOND)=564.705 E(ANGL)=224.080 | | E(DIHE)=2240.632 E(IMPR)=68.630 E(VDW )=1419.865 E(ELEC)=-21956.762 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=24.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17406.973 grad(E)=1.086 E(BOND)=564.019 E(ANGL)=224.261 | | E(DIHE)=2240.538 E(IMPR)=68.058 E(VDW )=1419.082 E(ELEC)=-21955.085 | | E(HARM)=0.000 E(CDIH)=7.748 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17408.648 grad(E)=0.773 E(BOND)=565.466 E(ANGL)=223.795 | | E(DIHE)=2240.809 E(IMPR)=67.552 E(VDW )=1420.958 E(ELEC)=-21959.308 | | E(HARM)=0.000 E(CDIH)=7.706 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17408.695 grad(E)=0.901 E(BOND)=565.818 E(ANGL)=223.746 | | E(DIHE)=2240.868 E(IMPR)=67.614 E(VDW )=1421.338 E(ELEC)=-21960.147 | | E(HARM)=0.000 E(CDIH)=7.700 E(NCS )=0.000 E(NOE )=24.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.258 grad(E)=0.756 E(BOND)=566.317 E(ANGL)=223.670 | | E(DIHE)=2240.903 E(IMPR)=67.262 E(VDW )=1422.948 E(ELEC)=-21963.344 | | E(HARM)=0.000 E(CDIH)=7.659 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17410.432 grad(E)=1.024 E(BOND)=566.689 E(ANGL)=223.727 | | E(DIHE)=2240.925 E(IMPR)=67.389 E(VDW )=1423.709 E(ELEC)=-21964.823 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=24.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.543 grad(E)=1.262 E(BOND)=566.940 E(ANGL)=223.983 | | E(DIHE)=2240.869 E(IMPR)=67.225 E(VDW )=1426.262 E(ELEC)=-21968.709 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=24.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17411.709 grad(E)=0.887 E(BOND)=566.798 E(ANGL)=223.860 | | E(DIHE)=2240.881 E(IMPR)=66.953 E(VDW )=1425.576 E(ELEC)=-21967.680 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=24.266 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.103 grad(E)=0.622 E(BOND)=566.216 E(ANGL)=223.716 | | E(DIHE)=2240.690 E(IMPR)=66.720 E(VDW )=1426.984 E(ELEC)=-21969.314 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=24.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.478 grad(E)=0.867 E(BOND)=565.951 E(ANGL)=223.754 | | E(DIHE)=2240.539 E(IMPR)=66.893 E(VDW )=1428.210 E(ELEC)=-21970.704 | | E(HARM)=0.000 E(CDIH)=7.675 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17414.608 grad(E)=1.212 E(BOND)=565.057 E(ANGL)=223.574 | | E(DIHE)=2240.388 E(IMPR)=67.528 E(VDW )=1430.846 E(ELEC)=-21973.827 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=24.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17414.748 grad(E)=0.884 E(BOND)=565.205 E(ANGL)=223.560 | | E(DIHE)=2240.422 E(IMPR)=67.099 E(VDW )=1430.179 E(ELEC)=-21973.050 | | E(HARM)=0.000 E(CDIH)=7.688 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.145 grad(E)=0.677 E(BOND)=564.514 E(ANGL)=223.592 | | E(DIHE)=2240.406 E(IMPR)=67.043 E(VDW )=1432.299 E(ELEC)=-21975.782 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=24.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17416.158 grad(E)=0.745 E(BOND)=564.474 E(ANGL)=223.622 | | E(DIHE)=2240.406 E(IMPR)=67.106 E(VDW )=1432.535 E(ELEC)=-21976.082 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=24.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.379 grad(E)=0.632 E(BOND)=563.964 E(ANGL)=223.908 | | E(DIHE)=2240.369 E(IMPR)=66.841 E(VDW )=1434.159 E(ELEC)=-21978.378 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=24.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17417.448 grad(E)=0.790 E(BOND)=563.890 E(ANGL)=224.043 | | E(DIHE)=2240.366 E(IMPR)=66.912 E(VDW )=1434.657 E(ELEC)=-21979.070 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=24.061 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17418.650 grad(E)=0.965 E(BOND)=563.698 E(ANGL)=224.153 | | E(DIHE)=2240.126 E(IMPR)=67.177 E(VDW )=1436.903 E(ELEC)=-21982.440 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=24.070 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.656 grad(E)=0.902 E(BOND)=563.693 E(ANGL)=224.133 | | E(DIHE)=2240.141 E(IMPR)=67.112 E(VDW )=1436.758 E(ELEC)=-21982.226 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=24.069 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.858 grad(E)=0.801 E(BOND)=563.975 E(ANGL)=223.865 | | E(DIHE)=2240.027 E(IMPR)=67.058 E(VDW )=1438.944 E(ELEC)=-21985.427 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=24.093 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17419.858 grad(E)=0.798 E(BOND)=563.972 E(ANGL)=223.865 | | E(DIHE)=2240.027 E(IMPR)=67.055 E(VDW )=1438.935 E(ELEC)=-21985.414 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=24.093 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.103 grad(E)=0.650 E(BOND)=564.408 E(ANGL)=223.333 | | E(DIHE)=2240.000 E(IMPR)=66.986 E(VDW )=1440.812 E(ELEC)=-21988.335 | | E(HARM)=0.000 E(CDIH)=7.571 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17421.237 grad(E)=0.873 E(BOND)=564.722 E(ANGL)=223.166 | | E(DIHE)=2239.991 E(IMPR)=67.170 E(VDW )=1441.675 E(ELEC)=-21989.658 | | E(HARM)=0.000 E(CDIH)=7.558 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.712 grad(E)=1.394 E(BOND)=565.884 E(ANGL)=222.896 | | E(DIHE)=2239.865 E(IMPR)=67.847 E(VDW )=1444.610 E(ELEC)=-21994.644 | | E(HARM)=0.000 E(CDIH)=7.620 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17422.070 grad(E)=0.768 E(BOND)=565.350 E(ANGL)=222.949 | | E(DIHE)=2239.912 E(IMPR)=67.178 E(VDW )=1443.438 E(ELEC)=-21992.672 | | E(HARM)=0.000 E(CDIH)=7.594 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= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-17423.032 grad(E)=0.512 E(BOND)=565.778 E(ANGL)=222.941 | | E(DIHE)=2239.805 E(IMPR)=66.994 E(VDW )=1444.740 E(ELEC)=-21995.187 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=24.221 | | 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= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.364 grad(E)=0.668 E(BOND)=566.429 E(ANGL)=223.076 | | E(DIHE)=2239.704 E(IMPR)=67.065 E(VDW )=1446.095 E(ELEC)=-21997.765 | | E(HARM)=0.000 E(CDIH)=7.767 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17424.399 grad(E)=0.806 E(BOND)=567.042 E(ANGL)=222.938 | | E(DIHE)=2239.536 E(IMPR)=67.003 E(VDW )=1447.984 E(ELEC)=-22001.021 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=24.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17424.402 grad(E)=0.850 E(BOND)=567.089 E(ANGL)=222.939 | | E(DIHE)=2239.527 E(IMPR)=67.031 E(VDW )=1448.091 E(ELEC)=-22001.202 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=24.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.451 grad(E)=0.722 E(BOND)=567.591 E(ANGL)=222.871 | | E(DIHE)=2239.442 E(IMPR)=66.670 E(VDW )=1450.117 E(ELEC)=-22004.276 | | E(HARM)=0.000 E(CDIH)=7.801 E(NCS )=0.000 E(NOE )=24.334 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.451 grad(E)=0.730 E(BOND)=567.599 E(ANGL)=222.872 | | E(DIHE)=2239.441 E(IMPR)=66.673 E(VDW )=1450.141 E(ELEC)=-22004.311 | | E(HARM)=0.000 E(CDIH)=7.801 E(NCS )=0.000 E(NOE )=24.334 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.490 grad(E)=0.587 E(BOND)=567.452 E(ANGL)=222.698 | | E(DIHE)=2239.457 E(IMPR)=66.462 E(VDW )=1451.694 E(ELEC)=-22006.361 | | E(HARM)=0.000 E(CDIH)=7.767 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17426.633 grad(E)=0.809 E(BOND)=567.482 E(ANGL)=222.677 | | E(DIHE)=2239.471 E(IMPR)=66.559 E(VDW )=1452.536 E(ELEC)=-22007.454 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=24.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.459 grad(E)=0.987 E(BOND)=567.347 E(ANGL)=222.827 | | E(DIHE)=2239.498 E(IMPR)=66.519 E(VDW )=1454.947 E(ELEC)=-22010.710 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=24.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17427.542 grad(E)=0.734 E(BOND)=567.327 E(ANGL)=222.758 | | E(DIHE)=2239.490 E(IMPR)=66.348 E(VDW )=1454.382 E(ELEC)=-22009.956 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=24.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.494 grad(E)=0.555 E(BOND)=567.041 E(ANGL)=222.893 | | E(DIHE)=2239.379 E(IMPR)=66.200 E(VDW )=1455.846 E(ELEC)=-22011.994 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=24.375 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.579 grad(E)=0.717 E(BOND)=567.000 E(ANGL)=222.996 | | E(DIHE)=2239.339 E(IMPR)=66.299 E(VDW )=1456.441 E(ELEC)=-22012.810 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=24.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17429.335 grad(E)=0.964 E(BOND)=566.481 E(ANGL)=223.240 | | E(DIHE)=2239.080 E(IMPR)=66.394 E(VDW )=1458.347 E(ELEC)=-22015.017 | | E(HARM)=0.000 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=24.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17429.382 grad(E)=0.765 E(BOND)=566.544 E(ANGL)=223.168 | | E(DIHE)=2239.128 E(IMPR)=66.253 E(VDW )=1457.974 E(ELEC)=-22014.591 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=24.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.151 grad(E)=0.685 E(BOND)=565.950 E(ANGL)=223.216 | | E(DIHE)=2239.029 E(IMPR)=66.028 E(VDW )=1459.575 E(ELEC)=-22016.037 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=24.334 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17430.153 grad(E)=0.658 E(BOND)=565.968 E(ANGL)=223.210 | | E(DIHE)=2239.032 E(IMPR)=66.016 E(VDW )=1459.511 E(ELEC)=-22015.981 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=24.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.997 grad(E)=0.448 E(BOND)=565.509 E(ANGL)=222.958 | | E(DIHE)=2239.079 E(IMPR)=65.844 E(VDW )=1460.630 E(ELEC)=-22017.070 | | E(HARM)=0.000 E(CDIH)=7.740 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.255 grad(E)=0.608 E(BOND)=565.260 E(ANGL)=222.838 | | E(DIHE)=2239.135 E(IMPR)=65.885 E(VDW )=1461.690 E(ELEC)=-22018.085 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=24.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17432.168 grad(E)=0.726 E(BOND)=565.607 E(ANGL)=222.705 | | E(DIHE)=2238.856 E(IMPR)=66.179 E(VDW )=1463.566 E(ELEC)=-22021.127 | | E(HARM)=0.000 E(CDIH)=7.749 E(NCS )=0.000 E(NOE )=24.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.169 grad(E)=0.706 E(BOND)=565.591 E(ANGL)=222.704 | | E(DIHE)=2238.863 E(IMPR)=66.158 E(VDW )=1463.514 E(ELEC)=-22021.044 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=24.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17432.927 grad(E)=0.774 E(BOND)=566.448 E(ANGL)=222.810 | | E(DIHE)=2238.634 E(IMPR)=66.274 E(VDW )=1465.341 E(ELEC)=-22024.501 | | E(HARM)=0.000 E(CDIH)=7.764 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.949 grad(E)=0.654 E(BOND)=566.296 E(ANGL)=222.776 | | E(DIHE)=2238.667 E(IMPR)=66.175 E(VDW )=1465.072 E(ELEC)=-22023.998 | | E(HARM)=0.000 E(CDIH)=7.761 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.790 grad(E)=0.521 E(BOND)=566.791 E(ANGL)=222.742 | | E(DIHE)=2238.582 E(IMPR)=66.075 E(VDW )=1466.413 E(ELEC)=-22026.438 | | E(HARM)=0.000 E(CDIH)=7.763 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17433.855 grad(E)=0.668 E(BOND)=567.036 E(ANGL)=222.773 | | E(DIHE)=2238.555 E(IMPR)=66.160 E(VDW )=1466.907 E(ELEC)=-22027.326 | | E(HARM)=0.000 E(CDIH)=7.765 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17434.514 grad(E)=0.906 E(BOND)=567.631 E(ANGL)=222.513 | | E(DIHE)=2238.500 E(IMPR)=66.280 E(VDW )=1468.707 E(ELEC)=-22030.201 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=24.242 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17434.567 grad(E)=0.699 E(BOND)=567.468 E(ANGL)=222.542 | | E(DIHE)=2238.510 E(IMPR)=66.130 E(VDW )=1468.318 E(ELEC)=-22029.587 | | E(HARM)=0.000 E(CDIH)=7.804 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.346 grad(E)=0.564 E(BOND)=567.901 E(ANGL)=222.321 | | E(DIHE)=2238.384 E(IMPR)=66.007 E(VDW )=1469.725 E(ELEC)=-22031.781 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=24.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17435.353 grad(E)=0.618 E(BOND)=567.964 E(ANGL)=222.309 | | E(DIHE)=2238.371 E(IMPR)=66.037 E(VDW )=1469.874 E(ELEC)=-22032.011 | | E(HARM)=0.000 E(CDIH)=7.873 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.174 grad(E)=0.506 E(BOND)=568.390 E(ANGL)=222.359 | | E(DIHE)=2238.343 E(IMPR)=65.900 E(VDW )=1470.989 E(ELEC)=-22034.276 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=24.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17436.280 grad(E)=0.694 E(BOND)=568.699 E(ANGL)=222.444 | | E(DIHE)=2238.333 E(IMPR)=65.975 E(VDW )=1471.566 E(ELEC)=-22035.430 | | E(HARM)=0.000 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=24.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17436.681 grad(E)=1.183 E(BOND)=569.298 E(ANGL)=222.816 | | E(DIHE)=2238.232 E(IMPR)=66.267 E(VDW )=1473.343 E(ELEC)=-22038.668 | | E(HARM)=0.000 E(CDIH)=7.854 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.872 grad(E)=0.714 E(BOND)=569.034 E(ANGL)=222.649 | | E(DIHE)=2238.267 E(IMPR)=65.915 E(VDW )=1472.694 E(ELEC)=-22037.497 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=24.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.691 grad(E)=0.438 E(BOND)=569.067 E(ANGL)=222.810 | | E(DIHE)=2238.134 E(IMPR)=65.738 E(VDW )=1473.829 E(ELEC)=-22039.219 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=24.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17437.834 grad(E)=0.553 E(BOND)=569.203 E(ANGL)=222.990 | | E(DIHE)=2238.057 E(IMPR)=65.781 E(VDW )=1474.551 E(ELEC)=-22040.296 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=24.119 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17438.595 grad(E)=0.449 E(BOND)=568.644 E(ANGL)=222.716 | | E(DIHE)=2238.115 E(IMPR)=65.733 E(VDW )=1475.595 E(ELEC)=-22041.249 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17438.687 grad(E)=0.610 E(BOND)=568.465 E(ANGL)=222.640 | | E(DIHE)=2238.148 E(IMPR)=65.821 E(VDW )=1476.112 E(ELEC)=-22041.713 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=24.069 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17439.054 grad(E)=0.996 E(BOND)=567.717 E(ANGL)=222.579 | | E(DIHE)=2238.166 E(IMPR)=66.168 E(VDW )=1477.560 E(ELEC)=-22043.075 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=24.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17439.231 grad(E)=0.599 E(BOND)=567.936 E(ANGL)=222.567 | | E(DIHE)=2238.158 E(IMPR)=65.830 E(VDW )=1477.030 E(ELEC)=-22042.582 | | E(HARM)=0.000 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=24.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17439.917 grad(E)=0.468 E(BOND)=567.445 E(ANGL)=222.753 | | E(DIHE)=2238.115 E(IMPR)=65.691 E(VDW )=1477.922 E(ELEC)=-22043.646 | | E(HARM)=0.000 E(CDIH)=7.788 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17439.980 grad(E)=0.612 E(BOND)=567.306 E(ANGL)=222.872 | | E(DIHE)=2238.101 E(IMPR)=65.737 E(VDW )=1478.293 E(ELEC)=-22044.081 | | E(HARM)=0.000 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=24.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17440.489 grad(E)=0.883 E(BOND)=566.940 E(ANGL)=223.149 | | E(DIHE)=2237.989 E(IMPR)=65.992 E(VDW )=1479.597 E(ELEC)=-22045.893 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=23.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17440.547 grad(E)=0.654 E(BOND)=566.997 E(ANGL)=223.061 | | E(DIHE)=2238.015 E(IMPR)=65.807 E(VDW )=1479.277 E(ELEC)=-22045.454 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=23.977 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.204 grad(E)=0.521 E(BOND)=566.841 E(ANGL)=223.033 | | E(DIHE)=2238.009 E(IMPR)=65.857 E(VDW )=1480.296 E(ELEC)=-22046.968 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=23.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.220 grad(E)=0.605 E(BOND)=566.837 E(ANGL)=223.044 | | E(DIHE)=2238.009 E(IMPR)=65.926 E(VDW )=1480.488 E(ELEC)=-22047.250 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=23.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.865 grad(E)=0.563 E(BOND)=566.901 E(ANGL)=222.806 | | E(DIHE)=2238.125 E(IMPR)=65.857 E(VDW )=1481.514 E(ELEC)=-22048.818 | | E(HARM)=0.000 E(CDIH)=7.770 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.874 grad(E)=0.629 E(BOND)=566.926 E(ANGL)=222.787 | | E(DIHE)=2238.141 E(IMPR)=65.890 E(VDW )=1481.644 E(ELEC)=-22049.015 | | E(HARM)=0.000 E(CDIH)=7.772 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.386 grad(E)=0.740 E(BOND)=567.362 E(ANGL)=222.587 | | E(DIHE)=2238.147 E(IMPR)=65.832 E(VDW )=1482.827 E(ELEC)=-22050.912 | | E(HARM)=0.000 E(CDIH)=7.767 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17442.411 grad(E)=0.600 E(BOND)=567.263 E(ANGL)=222.609 | | E(DIHE)=2238.145 E(IMPR)=65.764 E(VDW )=1482.615 E(ELEC)=-22050.576 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=24.001 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.053 grad(E)=0.400 E(BOND)=567.786 E(ANGL)=222.610 | | E(DIHE)=2238.019 E(IMPR)=65.608 E(VDW )=1483.536 E(ELEC)=-22052.356 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=24.012 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17443.116 grad(E)=0.506 E(BOND)=568.069 E(ANGL)=222.650 | | E(DIHE)=2237.970 E(IMPR)=65.641 E(VDW )=1483.933 E(ELEC)=-22053.114 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=24.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17443.728 grad(E)=0.481 E(BOND)=568.686 E(ANGL)=222.615 | | E(DIHE)=2237.980 E(IMPR)=65.573 E(VDW )=1484.937 E(ELEC)=-22055.208 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=24.022 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17443.761 grad(E)=0.602 E(BOND)=568.907 E(ANGL)=222.631 | | E(DIHE)=2237.984 E(IMPR)=65.624 E(VDW )=1485.233 E(ELEC)=-22055.816 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=24.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17444.185 grad(E)=0.758 E(BOND)=569.654 E(ANGL)=222.501 | | E(DIHE)=2238.071 E(IMPR)=65.511 E(VDW )=1486.471 E(ELEC)=-22058.071 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=24.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17444.241 grad(E)=0.549 E(BOND)=569.433 E(ANGL)=222.515 | | E(DIHE)=2238.048 E(IMPR)=65.431 E(VDW )=1486.153 E(ELEC)=-22057.498 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=24.043 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.817 grad(E)=0.387 E(BOND)=569.468 E(ANGL)=222.270 | | E(DIHE)=2238.012 E(IMPR)=65.348 E(VDW )=1486.889 E(ELEC)=-22058.528 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=24.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17444.926 grad(E)=0.531 E(BOND)=569.571 E(ANGL)=222.162 | | E(DIHE)=2237.990 E(IMPR)=65.418 E(VDW )=1487.384 E(ELEC)=-22059.209 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=24.104 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17445.333 grad(E)=0.807 E(BOND)=569.252 E(ANGL)=222.007 | | E(DIHE)=2237.915 E(IMPR)=65.633 E(VDW )=1488.428 E(ELEC)=-22060.354 | | E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=24.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17445.387 grad(E)=0.590 E(BOND)=569.305 E(ANGL)=222.026 | | E(DIHE)=2237.933 E(IMPR)=65.475 E(VDW )=1488.159 E(ELEC)=-22060.063 | | E(HARM)=0.000 E(CDIH)=7.642 E(NCS )=0.000 E(NOE )=24.136 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.894 grad(E)=0.489 E(BOND)=568.928 E(ANGL)=222.092 | | E(DIHE)=2237.885 E(IMPR)=65.464 E(VDW )=1488.899 E(ELEC)=-22060.923 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=24.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.899 grad(E)=0.540 E(BOND)=568.897 E(ANGL)=222.107 | | E(DIHE)=2237.880 E(IMPR)=65.493 E(VDW )=1488.983 E(ELEC)=-22061.020 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=24.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.384 grad(E)=0.488 E(BOND)=568.612 E(ANGL)=222.276 | | E(DIHE)=2237.805 E(IMPR)=65.458 E(VDW )=1489.690 E(ELEC)=-22061.958 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=24.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.395 grad(E)=0.562 E(BOND)=568.580 E(ANGL)=222.315 | | E(DIHE)=2237.793 E(IMPR)=65.495 E(VDW )=1489.809 E(ELEC)=-22062.114 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=24.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.844 grad(E)=0.557 E(BOND)=568.330 E(ANGL)=222.429 | | E(DIHE)=2237.778 E(IMPR)=65.529 E(VDW )=1490.531 E(ELEC)=-22063.154 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=24.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.848 grad(E)=0.510 E(BOND)=568.343 E(ANGL)=222.413 | | E(DIHE)=2237.779 E(IMPR)=65.500 E(VDW )=1490.469 E(ELEC)=-22063.066 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=24.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.364 grad(E)=0.359 E(BOND)=568.040 E(ANGL)=222.301 | | E(DIHE)=2237.850 E(IMPR)=65.424 E(VDW )=1491.019 E(ELEC)=-22063.715 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=24.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17447.434 grad(E)=0.477 E(BOND)=567.938 E(ANGL)=222.280 | | E(DIHE)=2237.890 E(IMPR)=65.482 E(VDW )=1491.314 E(ELEC)=-22064.056 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=24.139 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17447.973 grad(E)=0.543 E(BOND)=567.613 E(ANGL)=222.144 | | E(DIHE)=2237.827 E(IMPR)=65.574 E(VDW )=1492.096 E(ELEC)=-22064.891 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=24.115 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17447.976 grad(E)=0.581 E(BOND)=567.599 E(ANGL)=222.140 | | E(DIHE)=2237.823 E(IMPR)=65.600 E(VDW )=1492.154 E(ELEC)=-22064.952 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=24.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.302 grad(E)=0.706 E(BOND)=567.820 E(ANGL)=222.040 | | E(DIHE)=2237.834 E(IMPR)=65.661 E(VDW )=1493.026 E(ELEC)=-22066.267 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=24.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17448.364 grad(E)=0.483 E(BOND)=567.731 E(ANGL)=222.050 | | E(DIHE)=2237.830 E(IMPR)=65.539 E(VDW )=1492.775 E(ELEC)=-22065.894 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=24.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.774 grad(E)=0.345 E(BOND)=568.141 E(ANGL)=221.915 | | E(DIHE)=2237.861 E(IMPR)=65.513 E(VDW )=1493.181 E(ELEC)=-22066.961 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=24.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.913 grad(E)=0.487 E(BOND)=568.642 E(ANGL)=221.836 | | E(DIHE)=2237.897 E(IMPR)=65.605 E(VDW )=1493.598 E(ELEC)=-22068.039 | | E(HARM)=0.000 E(CDIH)=7.500 E(NCS )=0.000 E(NOE )=24.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17449.207 grad(E)=0.846 E(BOND)=569.589 E(ANGL)=221.713 | | E(DIHE)=2237.927 E(IMPR)=65.785 E(VDW )=1494.338 E(ELEC)=-22070.106 | | E(HARM)=0.000 E(CDIH)=7.540 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17449.288 grad(E)=0.560 E(BOND)=569.259 E(ANGL)=221.732 | | E(DIHE)=2237.916 E(IMPR)=65.610 E(VDW )=1494.101 E(ELEC)=-22069.452 | | E(HARM)=0.000 E(CDIH)=7.527 E(NCS )=0.000 E(NOE )=24.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.713 grad(E)=0.425 E(BOND)=569.685 E(ANGL)=221.692 | | E(DIHE)=2237.935 E(IMPR)=65.547 E(VDW )=1494.514 E(ELEC)=-22070.625 | | E(HARM)=0.000 E(CDIH)=7.554 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17449.721 grad(E)=0.481 E(BOND)=569.762 E(ANGL)=221.695 | | E(DIHE)=2237.938 E(IMPR)=65.571 E(VDW )=1494.578 E(ELEC)=-22070.803 | | E(HARM)=0.000 E(CDIH)=7.559 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.130 grad(E)=0.372 E(BOND)=569.848 E(ANGL)=221.713 | | E(DIHE)=2237.933 E(IMPR)=65.555 E(VDW )=1494.873 E(ELEC)=-22071.530 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=23.939 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17450.167 grad(E)=0.481 E(BOND)=569.914 E(ANGL)=221.740 | | E(DIHE)=2237.933 E(IMPR)=65.619 E(VDW )=1494.994 E(ELEC)=-22071.823 | | E(HARM)=0.000 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=23.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17450.572 grad(E)=0.536 E(BOND)=570.010 E(ANGL)=221.793 | | E(DIHE)=2237.987 E(IMPR)=65.734 E(VDW )=1495.392 E(ELEC)=-22072.821 | | E(HARM)=0.000 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=23.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17450.575 grad(E)=0.489 E(BOND)=569.993 E(ANGL)=221.783 | | E(DIHE)=2237.982 E(IMPR)=65.701 E(VDW )=1495.357 E(ELEC)=-22072.736 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=23.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.020 grad(E)=0.397 E(BOND)=570.054 E(ANGL)=221.871 | | E(DIHE)=2238.035 E(IMPR)=65.774 E(VDW )=1495.706 E(ELEC)=-22073.731 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=23.804 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17451.024 grad(E)=0.432 E(BOND)=570.071 E(ANGL)=221.887 | | E(DIHE)=2238.041 E(IMPR)=65.802 E(VDW )=1495.741 E(ELEC)=-22073.829 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=23.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17451.464 grad(E)=0.410 E(BOND)=569.769 E(ANGL)=222.096 | | E(DIHE)=2238.077 E(IMPR)=65.676 E(VDW )=1495.959 E(ELEC)=-22074.318 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=23.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17451.495 grad(E)=0.529 E(BOND)=569.701 E(ANGL)=222.190 | | E(DIHE)=2238.091 E(IMPR)=65.689 E(VDW )=1496.037 E(ELEC)=-22074.486 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=23.753 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.721 grad(E)=0.744 E(BOND)=569.111 E(ANGL)=222.408 | | E(DIHE)=2238.189 E(IMPR)=65.647 E(VDW )=1496.205 E(ELEC)=-22074.570 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=23.724 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17451.805 grad(E)=0.458 E(BOND)=569.288 E(ANGL)=222.317 | | E(DIHE)=2238.155 E(IMPR)=65.546 E(VDW )=1496.146 E(ELEC)=-22074.542 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=23.734 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.159 grad(E)=0.326 E(BOND)=568.839 E(ANGL)=222.271 | | E(DIHE)=2238.234 E(IMPR)=65.383 E(VDW )=1496.195 E(ELEC)=-22074.347 | | E(HARM)=0.000 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=23.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.301 grad(E)=0.454 E(BOND)=568.416 E(ANGL)=222.273 | | E(DIHE)=2238.327 E(IMPR)=65.300 E(VDW )=1496.256 E(ELEC)=-22074.120 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=23.725 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17452.459 grad(E)=0.902 E(BOND)=568.140 E(ANGL)=222.223 | | E(DIHE)=2238.372 E(IMPR)=65.552 E(VDW )=1496.289 E(ELEC)=-22074.309 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=23.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17452.594 grad(E)=0.507 E(BOND)=568.222 E(ANGL)=222.224 | | E(DIHE)=2238.353 E(IMPR)=65.305 E(VDW )=1496.274 E(ELEC)=-22074.234 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=23.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.987 grad(E)=0.332 E(BOND)=568.308 E(ANGL)=222.138 | | E(DIHE)=2238.338 E(IMPR)=65.303 E(VDW )=1496.254 E(ELEC)=-22074.633 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=23.722 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17453.038 grad(E)=0.423 E(BOND)=568.396 E(ANGL)=222.123 | | E(DIHE)=2238.332 E(IMPR)=65.373 E(VDW )=1496.246 E(ELEC)=-22074.840 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=23.721 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.419 grad(E)=0.393 E(BOND)=568.649 E(ANGL)=222.033 | | E(DIHE)=2238.418 E(IMPR)=65.318 E(VDW )=1496.219 E(ELEC)=-22075.409 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=23.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17453.439 grad(E)=0.489 E(BOND)=568.744 E(ANGL)=222.022 | | E(DIHE)=2238.443 E(IMPR)=65.351 E(VDW )=1496.213 E(ELEC)=-22075.571 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=23.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.785 grad(E)=0.474 E(BOND)=569.172 E(ANGL)=221.963 | | E(DIHE)=2238.468 E(IMPR)=65.370 E(VDW )=1496.126 E(ELEC)=-22076.226 | | E(HARM)=0.000 E(CDIH)=7.684 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17453.792 grad(E)=0.415 E(BOND)=569.112 E(ANGL)=221.963 | | E(DIHE)=2238.465 E(IMPR)=65.339 E(VDW )=1496.136 E(ELEC)=-22076.149 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=23.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.143 grad(E)=0.315 E(BOND)=569.289 E(ANGL)=221.971 | | E(DIHE)=2238.388 E(IMPR)=65.266 E(VDW )=1496.020 E(ELEC)=-22076.396 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=23.656 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17454.206 grad(E)=0.437 E(BOND)=569.449 E(ANGL)=222.007 | | E(DIHE)=2238.341 E(IMPR)=65.294 E(VDW )=1495.950 E(ELEC)=-22076.552 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=23.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17454.487 grad(E)=0.652 E(BOND)=569.760 E(ANGL)=222.130 | | E(DIHE)=2238.319 E(IMPR)=65.253 E(VDW )=1495.818 E(ELEC)=-22077.088 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=23.667 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17454.519 grad(E)=0.484 E(BOND)=569.665 E(ANGL)=222.088 | | E(DIHE)=2238.324 E(IMPR)=65.198 E(VDW )=1495.849 E(ELEC)=-22076.959 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=23.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.842 grad(E)=0.429 E(BOND)=569.866 E(ANGL)=222.159 | | E(DIHE)=2238.327 E(IMPR)=65.167 E(VDW )=1495.712 E(ELEC)=-22077.410 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=23.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.842 grad(E)=0.441 E(BOND)=569.874 E(ANGL)=222.162 | | E(DIHE)=2238.328 E(IMPR)=65.172 E(VDW )=1495.708 E(ELEC)=-22077.423 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=23.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.182 grad(E)=0.353 E(BOND)=569.952 E(ANGL)=222.164 | | E(DIHE)=2238.293 E(IMPR)=65.217 E(VDW )=1495.595 E(ELEC)=-22077.731 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=23.665 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17455.205 grad(E)=0.446 E(BOND)=570.003 E(ANGL)=222.180 | | E(DIHE)=2238.282 E(IMPR)=65.283 E(VDW )=1495.558 E(ELEC)=-22077.835 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=23.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.461 grad(E)=0.595 E(BOND)=569.895 E(ANGL)=222.112 | | E(DIHE)=2238.268 E(IMPR)=65.489 E(VDW )=1495.394 E(ELEC)=-22077.911 | | E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=23.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17455.486 grad(E)=0.446 E(BOND)=569.905 E(ANGL)=222.117 | | E(DIHE)=2238.270 E(IMPR)=65.386 E(VDW )=1495.431 E(ELEC)=-22077.894 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.656 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.843 grad(E)=0.299 E(BOND)=569.584 E(ANGL)=222.021 | | E(DIHE)=2238.284 E(IMPR)=65.289 E(VDW )=1495.229 E(ELEC)=-22077.552 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17455.887 grad(E)=0.381 E(BOND)=569.467 E(ANGL)=222.001 | | E(DIHE)=2238.292 E(IMPR)=65.300 E(VDW )=1495.132 E(ELEC)=-22077.382 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.439 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.209 E(NOE)= 2.187 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.739 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.289 E(NOE)= 4.189 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($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 16 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 4.008 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.753 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.173 E(NOE)= 1.499 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.330 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.093 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 75 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.734 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.735 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.125 E(NOE)= 0.779 ========== 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)= 0.808 ========== spectrum 1 restraint 487 ========== set-i-atoms 13 PHE HN set-j-atoms 81 TYR HA R= 4.585 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 498 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.893 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.495 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.145 E(NOE)= 1.051 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.130 E(NOE)= 0.851 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.821 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.191 E(NOE)= 1.817 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.439 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.209 E(NOE)= 2.187 ========== spectrum 1 restraint 629 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.682 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.739 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.289 E(NOE)= 4.189 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 15 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(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 $RMS_NOE set to 0.195189E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 54.362 Energy= 0.009 C= 1.000 Equil= 28.000 Delta= -5.362 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.943 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.943349 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.264 1.329 -0.065 1.067 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187940E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 105.686 111.140 -5.453 2.265 250.000 ( 13 C | 14 N | 14 HN ) 125.148 119.249 5.899 0.530 50.000 ( 17 N | 17 CA | 17 HA ) 102.001 108.051 -6.050 0.557 50.000 ( 17 HA | 17 CA | 17 C ) 102.927 108.991 -6.064 0.560 50.000 ( 22 N | 22 CA | 22 C ) 105.187 111.140 -5.952 2.698 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.335 120.002 -5.667 0.489 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.855 120.002 -5.147 0.403 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.409 124.504 -6.094 0.566 50.000 ( 51 N | 51 CA | 51 C ) 105.877 111.140 -5.263 2.109 250.000 ( 56 N | 56 CA | 56 C ) 105.330 111.140 -5.809 2.570 250.000 ( 76 HN | 76 N | 76 CA ) 125.608 119.237 6.371 0.618 50.000 ( 76 N | 76 CA | 76 HA ) 102.441 108.051 -5.609 0.479 50.000 ( 76 HA | 76 CA | 76 C ) 103.126 108.991 -5.865 0.524 50.000 ( 75 C | 76 N | 76 HN ) 112.063 119.249 -7.186 0.786 50.000 ( 80 CE | 80 NZ | 80 HZ1 ) 115.357 109.469 5.888 0.528 50.000 ( 81 N | 81 CA | 81 C ) 105.434 111.140 -5.705 2.479 250.000 ( 86 N | 86 CA | 86 C ) 105.732 111.140 -5.408 2.227 250.000 ( 89 N | 89 CA | 89 C ) 105.721 111.140 -5.418 2.236 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.069 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06950 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) -171.866 180.000 -8.134 2.015 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.413 180.000 7.587 1.753 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 172.889 180.000 7.111 1.540 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.563 180.000 -5.437 0.900 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 171.465 180.000 8.535 2.219 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.884 180.000 5.116 0.797 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.761 180.000 -5.239 0.836 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.133 180.000 7.867 1.885 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.702 180.000 -5.298 0.855 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 170.242 180.000 9.758 2.900 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.726 180.000 -7.274 1.612 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.365 180.000 6.635 1.341 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.016 180.000 5.984 1.091 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -170.177 180.000 -9.823 2.939 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 171.533 180.000 8.467 2.184 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.919 180.000 5.081 0.786 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 173.991 180.000 6.009 1.100 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.350 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35008 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3192 atoms have been selected out of 4869 SELRPN: 3192 atoms have been selected out of 4869 SELRPN: 3192 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4869 SELRPN: 1677 atoms have been selected out of 4869 SELRPN: 1677 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 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 4869 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9576 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17631.837 grad(E)=2.651 E(BOND)=569.467 E(ANGL)=108.781 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1495.132 E(ELEC)=-22077.382 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3810 ----------------------- | Etotal =11385.789 grad(E)=131.664 E(BOND)=10331.124 E(ANGL)=18546.190 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=2168.947 E(ELEC)=-21932.637 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-17631.921 grad(E)=2.654 E(BOND)=569.224 E(ANGL)=108.999 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1495.073 E(ELEC)=-22077.383 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17632.063 grad(E)=2.652 E(BOND)=568.712 E(ANGL)=108.972 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1494.951 E(ELEC)=-22076.864 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-17632.184 grad(E)=2.658 E(BOND)=567.757 E(ANGL)=108.964 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1494.708 E(ELEC)=-22075.778 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17632.623 grad(E)=2.653 E(BOND)=567.041 E(ANGL)=108.981 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1494.436 E(ELEC)=-22075.248 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-17632.997 grad(E)=2.657 E(BOND)=565.894 E(ANGL)=109.081 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1493.986 E(ELEC)=-22074.124 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0020 ----------------------- | Etotal =-17632.774 grad(E)=2.737 E(BOND)=572.135 E(ANGL)=110.005 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1493.653 E(ELEC)=-22080.733 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0009 ----------------------- | Etotal =-17633.331 grad(E)=2.662 E(BOND)=568.416 E(ANGL)=109.291 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1493.804 E(ELEC)=-22077.008 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17633.438 grad(E)=2.661 E(BOND)=570.700 E(ANGL)=108.564 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1493.560 E(ELEC)=-22078.428 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-17633.530 grad(E)=2.650 E(BOND)=569.716 E(ANGL)=108.789 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1493.652 E(ELEC)=-22077.853 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17633.600 grad(E)=2.650 E(BOND)=569.696 E(ANGL)=108.774 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1493.559 E(ELEC)=-22077.795 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0033 ----------------------- | Etotal =-17634.061 grad(E)=2.655 E(BOND)=569.621 E(ANGL)=108.667 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1492.754 E(ELEC)=-22077.268 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0032 ----------------------- | Etotal =-17634.212 grad(E)=2.671 E(BOND)=569.736 E(ANGL)=108.607 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1492.013 E(ELEC)=-22076.733 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-17634.522 grad(E)=2.691 E(BOND)=570.316 E(ANGL)=109.673 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1490.569 E(ELEC)=-22077.245 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-17634.653 grad(E)=2.663 E(BOND)=570.043 E(ANGL)=109.160 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1491.049 E(ELEC)=-22077.071 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-17634.922 grad(E)=2.650 E(BOND)=568.962 E(ANGL)=108.811 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1490.396 E(ELEC)=-22075.257 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17634.923 grad(E)=2.650 E(BOND)=569.007 E(ANGL)=108.825 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1490.429 E(ELEC)=-22075.351 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-17635.000 grad(E)=2.649 E(BOND)=568.844 E(ANGL)=108.829 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1490.309 E(ELEC)=-22075.147 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0041 ----------------------- | Etotal =-17635.330 grad(E)=2.665 E(BOND)=567.602 E(ANGL)=108.961 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1489.265 E(ELEC)=-22073.324 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-17635.645 grad(E)=2.669 E(BOND)=567.265 E(ANGL)=109.221 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1488.208 E(ELEC)=-22072.505 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17635.661 grad(E)=2.661 E(BOND)=567.304 E(ANGL)=109.129 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1488.391 E(ELEC)=-22072.650 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17636.058 grad(E)=2.654 E(BOND)=567.442 E(ANGL)=108.953 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1487.808 E(ELEC)=-22072.426 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17636.250 grad(E)=2.658 E(BOND)=567.858 E(ANGL)=108.780 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1487.083 E(ELEC)=-22072.138 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0011 ----------------------- | Etotal =-17636.334 grad(E)=2.665 E(BOND)=570.493 E(ANGL)=108.976 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1486.465 E(ELEC)=-22074.434 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0005 ----------------------- | Etotal =-17636.486 grad(E)=2.651 E(BOND)=569.180 E(ANGL)=108.847 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1486.727 E(ELEC)=-22073.407 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-17636.587 grad(E)=2.653 E(BOND)=569.140 E(ANGL)=108.801 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1486.586 E(ELEC)=-22073.280 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17636.591 grad(E)=2.655 E(BOND)=569.137 E(ANGL)=108.802 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1486.557 E(ELEC)=-22073.253 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17636.775 grad(E)=2.653 E(BOND)=568.958 E(ANGL)=108.800 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1486.390 E(ELEC)=-22073.089 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0011 ----------------------- | Etotal =-17637.029 grad(E)=2.665 E(BOND)=568.595 E(ANGL)=108.879 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1485.904 E(ELEC)=-22072.572 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-17637.669 grad(E)=2.652 E(BOND)=568.086 E(ANGL)=108.917 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1485.462 E(ELEC)=-22072.300 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17637.837 grad(E)=2.651 E(BOND)=567.911 E(ANGL)=108.992 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1485.181 E(ELEC)=-22072.087 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-17637.710 grad(E)=2.689 E(BOND)=568.453 E(ANGL)=108.708 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1484.919 E(ELEC)=-22071.956 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-17637.899 grad(E)=2.651 E(BOND)=568.086 E(ANGL)=108.804 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1485.083 E(ELEC)=-22072.038 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-17638.015 grad(E)=2.650 E(BOND)=568.669 E(ANGL)=108.750 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1484.947 E(ELEC)=-22072.547 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0022 ----------------------- | Etotal =-17638.312 grad(E)=2.658 E(BOND)=572.277 E(ANGL)=108.499 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1484.212 E(ELEC)=-22075.467 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-17638.850 grad(E)=2.657 E(BOND)=572.287 E(ANGL)=108.694 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1483.391 E(ELEC)=-22075.387 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-17638.897 grad(E)=2.664 E(BOND)=572.407 E(ANGL)=108.800 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1483.094 E(ELEC)=-22075.363 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0010 ----------------------- | Etotal =-17638.847 grad(E)=2.713 E(BOND)=567.910 E(ANGL)=108.273 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1481.947 E(ELEC)=-22069.144 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17639.175 grad(E)=2.659 E(BOND)=570.156 E(ANGL)=108.366 | | E(DIHE)=2238.292 E(IMPR)=2.571 E(VDW )=1482.521 E(ELEC)=-22072.384 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4869 X-PLOR> vector do (refx=x) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14607 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 650276 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 =-19429.808 grad(E)=2.344 E(BOND)=570.156 E(ANGL)=108.366 | | E(DIHE)=447.658 E(IMPR)=2.571 E(VDW )=1482.521 E(ELEC)=-22072.384 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19438.844 grad(E)=1.947 E(BOND)=565.477 E(ANGL)=109.706 | | E(DIHE)=447.760 E(IMPR)=2.658 E(VDW )=1480.828 E(ELEC)=-22075.255 | | E(HARM)=0.012 E(CDIH)=6.453 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19455.783 grad(E)=2.381 E(BOND)=558.533 E(ANGL)=120.765 | | E(DIHE)=448.266 E(IMPR)=3.186 E(VDW )=1474.074 E(ELEC)=-22087.283 | | E(HARM)=0.317 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=22.946 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19478.944 grad(E)=2.075 E(BOND)=547.899 E(ANGL)=133.795 | | E(DIHE)=448.415 E(IMPR)=4.951 E(VDW )=1466.407 E(ELEC)=-22104.199 | | E(HARM)=1.403 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=19.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19479.225 grad(E)=1.849 E(BOND)=547.162 E(ANGL)=131.999 | | E(DIHE)=448.393 E(IMPR)=4.735 E(VDW )=1467.106 E(ELEC)=-22102.529 | | E(HARM)=1.254 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=19.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19499.573 grad(E)=1.494 E(BOND)=544.310 E(ANGL)=135.183 | | E(DIHE)=448.801 E(IMPR)=6.595 E(VDW )=1459.207 E(ELEC)=-22115.840 | | E(HARM)=2.284 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=17.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-19504.650 grad(E)=2.231 E(BOND)=548.384 E(ANGL)=140.752 | | E(DIHE)=449.216 E(IMPR)=8.503 E(VDW )=1453.444 E(ELEC)=-22126.596 | | E(HARM)=3.501 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=15.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19519.523 grad(E)=2.400 E(BOND)=553.627 E(ANGL)=151.195 | | E(DIHE)=449.813 E(IMPR)=14.427 E(VDW )=1439.725 E(ELEC)=-22151.787 | | E(HARM)=7.581 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=13.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19522.713 grad(E)=1.586 E(BOND)=547.296 E(ANGL)=146.479 | | E(DIHE)=449.601 E(IMPR)=12.462 E(VDW )=1443.461 E(ELEC)=-22144.346 | | E(HARM)=6.158 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=14.155 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19535.180 grad(E)=1.230 E(BOND)=547.832 E(ANGL)=144.794 | | E(DIHE)=449.716 E(IMPR)=14.643 E(VDW )=1439.313 E(ELEC)=-22154.561 | | E(HARM)=7.674 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=13.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19537.340 grad(E)=1.679 E(BOND)=551.098 E(ANGL)=145.168 | | E(DIHE)=449.808 E(IMPR)=16.134 E(VDW )=1436.933 E(ELEC)=-22160.915 | | E(HARM)=8.781 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=12.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19547.495 grad(E)=1.787 E(BOND)=553.232 E(ANGL)=147.315 | | E(DIHE)=450.364 E(IMPR)=19.811 E(VDW )=1432.724 E(ELEC)=-22177.052 | | E(HARM)=11.995 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=11.390 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19548.551 grad(E)=1.311 E(BOND)=550.521 E(ANGL)=145.902 | | E(DIHE)=450.223 E(IMPR)=18.891 E(VDW )=1433.619 E(ELEC)=-22173.239 | | E(HARM)=11.151 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=11.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19558.089 grad(E)=1.037 E(BOND)=547.755 E(ANGL)=145.873 | | E(DIHE)=450.359 E(IMPR)=20.367 E(VDW )=1433.087 E(ELEC)=-22182.206 | | E(HARM)=12.789 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=11.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19559.832 grad(E)=1.479 E(BOND)=548.620 E(ANGL)=146.968 | | E(DIHE)=450.463 E(IMPR)=21.399 E(VDW )=1432.893 E(ELEC)=-22188.082 | | E(HARM)=14.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=11.326 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19567.917 grad(E)=1.572 E(BOND)=546.067 E(ANGL)=149.517 | | E(DIHE)=450.919 E(IMPR)=23.668 E(VDW )=1433.558 E(ELEC)=-22203.083 | | E(HARM)=17.487 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=10.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19568.613 grad(E)=1.193 E(BOND)=545.031 E(ANGL)=148.395 | | E(DIHE)=450.813 E(IMPR)=23.140 E(VDW )=1433.337 E(ELEC)=-22199.778 | | E(HARM)=16.648 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=10.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19576.440 grad(E)=0.922 E(BOND)=542.408 E(ANGL)=147.576 | | E(DIHE)=451.009 E(IMPR)=24.026 E(VDW )=1433.864 E(ELEC)=-22207.174 | | E(HARM)=18.512 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=10.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-19577.631 grad(E)=1.270 E(BOND)=542.906 E(ANGL)=147.888 | | E(DIHE)=451.130 E(IMPR)=24.569 E(VDW )=1434.257 E(ELEC)=-22211.394 | | E(HARM)=19.683 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=10.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19584.492 grad(E)=1.499 E(BOND)=544.978 E(ANGL)=150.842 | | E(DIHE)=451.605 E(IMPR)=25.989 E(VDW )=1433.145 E(ELEC)=-22227.917 | | E(HARM)=23.358 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=10.236 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-19584.907 grad(E)=1.187 E(BOND)=543.441 E(ANGL)=149.867 | | E(DIHE)=451.509 E(IMPR)=25.699 E(VDW )=1433.318 E(ELEC)=-22224.727 | | E(HARM)=22.595 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=10.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19592.698 grad(E)=0.922 E(BOND)=542.002 E(ANGL)=151.208 | | E(DIHE)=452.016 E(IMPR)=26.414 E(VDW )=1431.170 E(ELEC)=-22232.958 | | E(HARM)=25.358 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=9.891 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19593.078 grad(E)=1.134 E(BOND)=542.463 E(ANGL)=152.017 | | E(DIHE)=452.161 E(IMPR)=26.631 E(VDW )=1430.637 E(ELEC)=-22235.206 | | E(HARM)=26.180 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=9.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19600.061 grad(E)=1.186 E(BOND)=542.051 E(ANGL)=154.150 | | E(DIHE)=452.752 E(IMPR)=27.408 E(VDW )=1427.629 E(ELEC)=-22245.301 | | E(HARM)=29.733 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=9.581 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19600.079 grad(E)=1.127 E(BOND)=541.847 E(ANGL)=153.962 | | E(DIHE)=452.722 E(IMPR)=27.366 E(VDW )=1427.765 E(ELEC)=-22244.810 | | E(HARM)=29.546 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=9.589 | | 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 =-19605.228 grad(E)=1.253 E(BOND)=544.188 E(ANGL)=156.029 | | E(DIHE)=453.486 E(IMPR)=28.243 E(VDW )=1424.046 E(ELEC)=-22256.171 | | E(HARM)=33.333 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=9.524 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-19605.592 grad(E)=0.970 E(BOND)=542.777 E(ANGL)=155.301 | | E(DIHE)=453.326 E(IMPR)=28.048 E(VDW )=1424.769 E(ELEC)=-22253.848 | | E(HARM)=32.512 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=9.523 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19610.464 grad(E)=0.774 E(BOND)=541.270 E(ANGL)=156.315 | | E(DIHE)=453.783 E(IMPR)=28.600 E(VDW )=1423.586 E(ELEC)=-22260.402 | | E(HARM)=34.809 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=9.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19610.663 grad(E)=0.926 E(BOND)=541.547 E(ANGL)=156.784 | | E(DIHE)=453.899 E(IMPR)=28.749 E(VDW )=1423.319 E(ELEC)=-22262.017 | | E(HARM)=35.407 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=9.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19614.838 grad(E)=0.978 E(BOND)=541.200 E(ANGL)=158.723 | | E(DIHE)=454.593 E(IMPR)=29.443 E(VDW )=1422.199 E(ELEC)=-22270.661 | | E(HARM)=38.166 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=9.318 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19614.887 grad(E)=0.879 E(BOND)=540.981 E(ANGL)=158.428 | | E(DIHE)=454.525 E(IMPR)=29.371 E(VDW )=1422.296 E(ELEC)=-22269.827 | | E(HARM)=37.886 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=9.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19618.789 grad(E)=0.821 E(BOND)=540.486 E(ANGL)=158.437 | | E(DIHE)=454.993 E(IMPR)=29.961 E(VDW )=1421.424 E(ELEC)=-22275.881 | | E(HARM)=40.095 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=9.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19618.795 grad(E)=0.852 E(BOND)=540.560 E(ANGL)=158.471 | | E(DIHE)=455.012 E(IMPR)=29.986 E(VDW )=1421.395 E(ELEC)=-22276.115 | | E(HARM)=40.185 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=9.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19622.758 grad(E)=0.776 E(BOND)=540.456 E(ANGL)=159.628 | | E(DIHE)=455.446 E(IMPR)=30.749 E(VDW )=1420.339 E(ELEC)=-22283.430 | | E(HARM)=42.393 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=9.194 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19622.780 grad(E)=0.835 E(BOND)=540.632 E(ANGL)=159.794 | | E(DIHE)=455.482 E(IMPR)=30.814 E(VDW )=1420.263 E(ELEC)=-22284.019 | | E(HARM)=42.580 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=9.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19625.865 grad(E)=0.946 E(BOND)=540.682 E(ANGL)=160.400 | | E(DIHE)=455.807 E(IMPR)=31.736 E(VDW )=1418.678 E(ELEC)=-22290.180 | | E(HARM)=44.904 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=9.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19625.980 grad(E)=0.794 E(BOND)=540.294 E(ANGL)=160.168 | | E(DIHE)=455.754 E(IMPR)=31.582 E(VDW )=1418.914 E(ELEC)=-22289.196 | | E(HARM)=44.517 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=9.177 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19629.197 grad(E)=0.686 E(BOND)=539.811 E(ANGL)=160.530 | | E(DIHE)=456.038 E(IMPR)=32.236 E(VDW )=1418.023 E(ELEC)=-22293.646 | | E(HARM)=46.215 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=9.219 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19629.239 grad(E)=0.765 E(BOND)=539.927 E(ANGL)=160.666 | | E(DIHE)=456.075 E(IMPR)=32.324 E(VDW )=1417.920 E(ELEC)=-22294.211 | | E(HARM)=46.440 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=9.227 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19631.723 grad(E)=0.868 E(BOND)=540.848 E(ANGL)=161.267 | | E(DIHE)=456.182 E(IMPR)=32.954 E(VDW )=1417.160 E(ELEC)=-22299.746 | | E(HARM)=48.024 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=9.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14607 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19679.747 grad(E)=0.923 E(BOND)=540.848 E(ANGL)=161.267 | | E(DIHE)=456.182 E(IMPR)=32.954 E(VDW )=1417.160 E(ELEC)=-22299.746 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=9.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0008 ----------------------- | Etotal =-19677.304 grad(E)=2.057 E(BOND)=543.076 E(ANGL)=163.076 | | E(DIHE)=456.477 E(IMPR)=33.495 E(VDW )=1416.205 E(ELEC)=-22301.936 | | E(HARM)=0.056 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=9.266 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19681.735 grad(E)=0.633 E(BOND)=539.404 E(ANGL)=161.670 | | E(DIHE)=456.295 E(IMPR)=33.165 E(VDW )=1416.769 E(ELEC)=-22300.616 | | E(HARM)=0.009 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=9.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19683.241 grad(E)=0.471 E(BOND)=538.824 E(ANGL)=162.134 | | E(DIHE)=456.332 E(IMPR)=33.483 E(VDW )=1416.667 E(ELEC)=-22302.250 | | E(HARM)=0.024 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=9.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-19684.110 grad(E)=0.680 E(BOND)=538.635 E(ANGL)=163.183 | | E(DIHE)=456.392 E(IMPR)=33.981 E(VDW )=1416.533 E(ELEC)=-22304.754 | | E(HARM)=0.073 E(CDIH)=2.667 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19686.665 grad(E)=0.690 E(BOND)=538.498 E(ANGL)=165.465 | | E(DIHE)=456.632 E(IMPR)=35.106 E(VDW )=1416.051 E(ELEC)=-22309.977 | | E(HARM)=0.238 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=9.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-19686.677 grad(E)=0.740 E(BOND)=538.587 E(ANGL)=165.674 | | E(DIHE)=456.650 E(IMPR)=35.191 E(VDW )=1416.020 E(ELEC)=-22310.362 | | E(HARM)=0.254 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=9.035 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19689.710 grad(E)=0.665 E(BOND)=538.068 E(ANGL)=168.307 | | E(DIHE)=456.983 E(IMPR)=36.698 E(VDW )=1414.767 E(ELEC)=-22316.219 | | E(HARM)=0.590 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=8.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19689.822 grad(E)=0.800 E(BOND)=538.314 E(ANGL)=169.052 | | E(DIHE)=457.062 E(IMPR)=37.058 E(VDW )=1414.500 E(ELEC)=-22317.578 | | E(HARM)=0.694 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=8.966 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19693.109 grad(E)=0.708 E(BOND)=538.740 E(ANGL)=172.320 | | E(DIHE)=457.381 E(IMPR)=39.098 E(VDW )=1413.151 E(ELEC)=-22325.996 | | E(HARM)=1.409 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=8.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19693.116 grad(E)=0.739 E(BOND)=538.850 E(ANGL)=172.502 | | E(DIHE)=457.396 E(IMPR)=39.195 E(VDW )=1413.094 E(ELEC)=-22326.386 | | E(HARM)=1.449 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=8.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19695.813 grad(E)=0.757 E(BOND)=539.464 E(ANGL)=174.904 | | E(DIHE)=457.762 E(IMPR)=40.950 E(VDW )=1411.652 E(ELEC)=-22333.786 | | E(HARM)=2.342 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=8.667 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19695.815 grad(E)=0.740 E(BOND)=539.411 E(ANGL)=174.826 | | E(DIHE)=457.752 E(IMPR)=40.903 E(VDW )=1411.688 E(ELEC)=-22333.593 | | E(HARM)=2.315 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=8.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19698.590 grad(E)=0.705 E(BOND)=539.762 E(ANGL)=177.538 | | E(DIHE)=458.046 E(IMPR)=42.399 E(VDW )=1410.841 E(ELEC)=-22341.217 | | E(HARM)=3.384 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=8.529 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-19698.590 grad(E)=0.715 E(BOND)=539.791 E(ANGL)=177.587 | | E(DIHE)=458.051 E(IMPR)=42.422 E(VDW )=1410.829 E(ELEC)=-22341.330 | | E(HARM)=3.402 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=8.527 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19700.992 grad(E)=0.763 E(BOND)=539.336 E(ANGL)=179.319 | | E(DIHE)=458.382 E(IMPR)=43.635 E(VDW )=1411.099 E(ELEC)=-22347.873 | | E(HARM)=4.619 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=8.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-19701.003 grad(E)=0.716 E(BOND)=539.260 E(ANGL)=179.182 | | E(DIHE)=458.361 E(IMPR)=43.558 E(VDW )=1411.079 E(ELEC)=-22347.467 | | E(HARM)=4.537 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=8.363 | | 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 650320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19703.903 grad(E)=0.586 E(BOND)=538.197 E(ANGL)=180.492 | | E(DIHE)=458.769 E(IMPR)=44.525 E(VDW )=1411.538 E(ELEC)=-22353.663 | | E(HARM)=5.844 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19704.012 grad(E)=0.705 E(BOND)=538.304 E(ANGL)=180.930 | | E(DIHE)=458.867 E(IMPR)=44.760 E(VDW )=1411.665 E(ELEC)=-22355.134 | | E(HARM)=6.188 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=8.260 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19706.546 grad(E)=0.837 E(BOND)=538.428 E(ANGL)=182.158 | | E(DIHE)=459.186 E(IMPR)=45.766 E(VDW )=1412.583 E(ELEC)=-22363.431 | | E(HARM)=8.031 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-19706.589 grad(E)=0.737 E(BOND)=538.204 E(ANGL)=181.954 | | E(DIHE)=459.149 E(IMPR)=45.648 E(VDW )=1412.470 E(ELEC)=-22362.481 | | E(HARM)=7.803 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=8.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19709.813 grad(E)=0.625 E(BOND)=537.529 E(ANGL)=182.316 | | E(DIHE)=459.645 E(IMPR)=46.320 E(VDW )=1412.714 E(ELEC)=-22368.573 | | E(HARM)=9.607 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=8.139 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19710.031 grad(E)=0.797 E(BOND)=537.839 E(ANGL)=182.632 | | E(DIHE)=459.815 E(IMPR)=46.559 E(VDW )=1412.830 E(ELEC)=-22370.640 | | E(HARM)=10.278 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=8.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19713.304 grad(E)=0.794 E(BOND)=539.232 E(ANGL)=183.639 | | E(DIHE)=460.408 E(IMPR)=47.259 E(VDW )=1412.672 E(ELEC)=-22380.123 | | E(HARM)=13.102 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=8.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19713.313 grad(E)=0.753 E(BOND)=539.069 E(ANGL)=183.548 | | E(DIHE)=460.378 E(IMPR)=47.221 E(VDW )=1412.673 E(ELEC)=-22379.639 | | E(HARM)=12.947 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=8.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19715.378 grad(E)=0.842 E(BOND)=539.735 E(ANGL)=184.232 | | E(DIHE)=460.845 E(IMPR)=47.747 E(VDW )=1411.890 E(ELEC)=-22385.895 | | E(HARM)=15.549 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=8.177 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-19715.571 grad(E)=0.633 E(BOND)=539.200 E(ANGL)=183.935 | | E(DIHE)=460.738 E(IMPR)=47.619 E(VDW )=1412.047 E(ELEC)=-22384.470 | | E(HARM)=14.928 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=8.156 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-19717.380 grad(E)=0.481 E(BOND)=539.024 E(ANGL)=184.718 | | E(DIHE)=461.033 E(IMPR)=47.839 E(VDW )=1411.218 E(ELEC)=-22387.734 | | E(HARM)=16.307 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=8.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19717.412 grad(E)=0.547 E(BOND)=539.150 E(ANGL)=184.891 | | E(DIHE)=461.079 E(IMPR)=47.875 E(VDW )=1411.099 E(ELEC)=-22388.234 | | E(HARM)=16.527 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=8.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19718.561 grad(E)=0.555 E(BOND)=539.058 E(ANGL)=185.805 | | E(DIHE)=461.230 E(IMPR)=47.990 E(VDW )=1410.145 E(ELEC)=-22391.010 | | E(HARM)=17.664 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=8.195 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19718.587 grad(E)=0.481 E(BOND)=538.960 E(ANGL)=185.652 | | E(DIHE)=461.210 E(IMPR)=47.973 E(VDW )=1410.266 E(ELEC)=-22390.647 | | E(HARM)=17.511 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=8.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-19719.712 grad(E)=0.356 E(BOND)=537.774 E(ANGL)=187.009 | | E(DIHE)=461.312 E(IMPR)=47.997 E(VDW )=1409.386 E(ELEC)=-22391.801 | | E(HARM)=18.177 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=8.276 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-19719.768 grad(E)=0.435 E(BOND)=537.580 E(ANGL)=187.459 | | E(DIHE)=461.342 E(IMPR)=48.007 E(VDW )=1409.145 E(ELEC)=-22392.127 | | E(HARM)=18.373 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=8.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19720.775 grad(E)=0.455 E(BOND)=537.242 E(ANGL)=188.501 | | E(DIHE)=461.448 E(IMPR)=48.061 E(VDW )=1408.681 E(ELEC)=-22394.000 | | E(HARM)=18.892 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=8.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-19720.778 grad(E)=0.477 E(BOND)=537.256 E(ANGL)=188.565 | | E(DIHE)=461.454 E(IMPR)=48.065 E(VDW )=1408.658 E(ELEC)=-22394.096 | | E(HARM)=18.920 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=8.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19721.939 grad(E)=0.399 E(BOND)=536.867 E(ANGL)=188.809 | | E(DIHE)=461.489 E(IMPR)=48.222 E(VDW )=1408.196 E(ELEC)=-22395.710 | | E(HARM)=19.384 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=8.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-19721.965 grad(E)=0.461 E(BOND)=536.885 E(ANGL)=188.903 | | E(DIHE)=461.496 E(IMPR)=48.253 E(VDW )=1408.121 E(ELEC)=-22395.995 | | E(HARM)=19.471 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=8.556 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19723.026 grad(E)=0.466 E(BOND)=537.779 E(ANGL)=188.762 | | E(DIHE)=461.612 E(IMPR)=48.584 E(VDW )=1407.728 E(ELEC)=-22398.410 | | E(HARM)=19.892 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=8.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19723.028 grad(E)=0.448 E(BOND)=537.724 E(ANGL)=188.757 | | E(DIHE)=461.608 E(IMPR)=48.571 E(VDW )=1407.741 E(ELEC)=-22398.321 | | E(HARM)=19.875 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=8.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19723.902 grad(E)=0.438 E(BOND)=539.044 E(ANGL)=187.137 | | E(DIHE)=461.698 E(IMPR)=48.997 E(VDW )=1407.860 E(ELEC)=-22400.216 | | E(HARM)=20.167 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=8.731 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72270 18.73783 -8.86984 velocity [A/ps] : -0.00831 -0.00936 -0.00155 ang. mom. [amu A/ps] : 84043.41387 29367.50893-100972.40083 kin. ener. [Kcal/mol] : 0.04627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72270 18.73783 -8.86984 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18313.156 E(kin)=1430.913 temperature=98.592 | | Etotal =-19744.068 grad(E)=0.479 E(BOND)=539.044 E(ANGL)=187.137 | | E(DIHE)=461.698 E(IMPR)=48.997 E(VDW )=1407.860 E(ELEC)=-22400.216 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=8.731 | | 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 650787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16598.894 E(kin)=1171.612 temperature=80.726 | | Etotal =-17770.505 grad(E)=16.799 E(BOND)=1044.636 E(ANGL)=580.749 | | E(DIHE)=473.543 E(IMPR)=87.698 E(VDW )=1420.536 E(ELEC)=-21750.938 | | E(HARM)=355.014 E(CDIH)=6.459 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17313.429 E(kin)=1171.193 temperature=80.697 | | Etotal =-18484.622 grad(E)=13.095 E(BOND)=826.353 E(ANGL)=450.394 | | E(DIHE)=465.991 E(IMPR)=68.387 E(VDW )=1460.715 E(ELEC)=-22055.588 | | E(HARM)=285.336 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=9.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=539.838 E(kin)=146.594 temperature=10.101 | | Etotal =469.428 grad(E)=2.569 E(BOND)=87.679 E(ANGL)=90.401 | | E(DIHE)=3.617 E(IMPR)=12.293 E(VDW )=36.426 E(ELEC)=233.183 | | E(HARM)=116.341 E(CDIH)=1.277 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 650669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16847.079 E(kin)=1472.515 temperature=101.459 | | Etotal =-18319.594 grad(E)=15.535 E(BOND)=835.890 E(ANGL)=537.999 | | E(DIHE)=481.712 E(IMPR)=77.147 E(VDW )=1463.805 E(ELEC)=-22058.170 | | E(HARM)=322.477 E(CDIH)=8.085 E(NCS )=0.000 E(NOE )=11.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16645.859 E(kin)=1503.847 temperature=103.617 | | Etotal =-18149.706 grad(E)=14.963 E(BOND)=888.586 E(ANGL)=525.655 | | E(DIHE)=478.782 E(IMPR)=87.447 E(VDW )=1426.219 E(ELEC)=-21921.228 | | E(HARM)=347.707 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=11.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.633 E(kin)=129.008 temperature=8.889 | | Etotal =187.137 grad(E)=1.850 E(BOND)=82.762 E(ANGL)=67.581 | | E(DIHE)=2.617 E(IMPR)=5.031 E(VDW )=21.783 E(ELEC)=98.966 | | E(HARM)=21.968 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=1.095 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16979.644 E(kin)=1337.520 temperature=92.157 | | Etotal =-18317.164 grad(E)=14.029 E(BOND)=857.469 E(ANGL)=488.024 | | E(DIHE)=472.386 E(IMPR)=77.917 E(VDW )=1443.467 E(ELEC)=-21988.408 | | E(HARM)=316.521 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=10.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=514.436 E(kin)=216.174 temperature=14.895 | | Etotal =394.631 grad(E)=2.426 E(BOND)=90.757 E(ANGL)=88.237 | | E(DIHE)=7.132 E(IMPR)=13.381 E(VDW )=34.615 E(ELEC)=191.305 | | E(HARM)=89.339 E(CDIH)=1.452 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 | ------------------------------------------------------------------------------- NBONDS: found 650526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16743.842 E(kin)=1484.571 temperature=102.289 | | Etotal =-18228.413 grad(E)=14.104 E(BOND)=892.190 E(ANGL)=473.552 | | E(DIHE)=484.480 E(IMPR)=77.565 E(VDW )=1460.057 E(ELEC)=-21959.408 | | E(HARM)=324.661 E(CDIH)=6.356 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16803.186 E(kin)=1434.482 temperature=98.838 | | Etotal =-18237.668 grad(E)=14.565 E(BOND)=881.435 E(ANGL)=492.244 | | E(DIHE)=484.404 E(IMPR)=70.925 E(VDW )=1477.443 E(ELEC)=-21985.945 | | E(HARM)=323.503 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=12.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.269 E(kin)=89.097 temperature=6.139 | | Etotal =93.265 grad(E)=1.373 E(BOND)=68.428 E(ANGL)=39.479 | | E(DIHE)=1.105 E(IMPR)=2.968 E(VDW )=10.993 E(ELEC)=40.446 | | E(HARM)=7.599 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=0.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16920.825 E(kin)=1369.840 temperature=94.384 | | Etotal =-18290.665 grad(E)=14.208 E(BOND)=865.458 E(ANGL)=489.431 | | E(DIHE)=476.392 E(IMPR)=75.586 E(VDW )=1454.792 E(ELEC)=-21987.587 | | E(HARM)=318.849 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=11.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=428.762 E(kin)=189.445 temperature=13.053 | | Etotal =328.826 grad(E)=2.148 E(BOND)=84.733 E(ANGL)=75.591 | | E(DIHE)=8.149 E(IMPR)=11.539 E(VDW )=33.100 E(ELEC)=157.940 | | E(HARM)=73.151 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=1.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16815.866 E(kin)=1433.561 temperature=98.775 | | Etotal =-18249.427 grad(E)=14.631 E(BOND)=860.900 E(ANGL)=511.609 | | E(DIHE)=474.053 E(IMPR)=74.837 E(VDW )=1445.863 E(ELEC)=-21962.057 | | E(HARM)=331.147 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=9.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16775.134 E(kin)=1464.042 temperature=100.875 | | Etotal =-18239.175 grad(E)=14.644 E(BOND)=867.437 E(ANGL)=496.222 | | E(DIHE)=481.055 E(IMPR)=79.286 E(VDW )=1454.398 E(ELEC)=-21970.093 | | E(HARM)=334.100 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=12.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.502 E(kin)=60.608 temperature=4.176 | | Etotal =59.424 grad(E)=0.716 E(BOND)=52.947 E(ANGL)=21.306 | | E(DIHE)=2.822 E(IMPR)=2.145 E(VDW )=11.503 E(ELEC)=28.432 | | E(HARM)=5.846 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=1.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16884.402 E(kin)=1393.391 temperature=96.007 | | Etotal =-18277.793 grad(E)=14.317 E(BOND)=865.953 E(ANGL)=491.129 | | E(DIHE)=477.558 E(IMPR)=76.511 E(VDW )=1454.693 E(ELEC)=-21983.213 | | E(HARM)=322.662 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=11.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=376.754 E(kin)=171.754 temperature=11.834 | | Etotal =287.184 grad(E)=1.904 E(BOND)=78.015 E(ANGL)=66.390 | | E(DIHE)=7.475 E(IMPR)=10.178 E(VDW )=29.237 E(ELEC)=137.725 | | E(HARM)=63.761 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=1.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72366 18.73789 -8.86957 velocity [A/ps] : 0.01330 0.00636 -0.00817 ang. mom. [amu A/ps] : 29823.00760 -12497.65984 -27391.23452 kin. ener. [Kcal/mol] : 0.08263 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72366 18.73789 -8.86957 velocity [A/ps] : 0.02369 0.00408 -0.02607 ang. mom. [amu A/ps] : -49070.75311 15841.17356 133720.12514 kin. ener. [Kcal/mol] : 0.36583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72366 18.73789 -8.86957 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15680.013 E(kin)=2900.561 temperature=199.853 | | Etotal =-18580.575 grad(E)=14.274 E(BOND)=860.900 E(ANGL)=511.609 | | E(DIHE)=474.053 E(IMPR)=74.837 E(VDW )=1445.863 E(ELEC)=-21962.057 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=9.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13602.030 E(kin)=2713.851 temperature=186.989 | | Etotal =-16315.881 grad(E)=22.903 E(BOND)=1528.538 E(ANGL)=859.541 | | E(DIHE)=490.329 E(IMPR)=90.440 E(VDW )=1411.146 E(ELEC)=-21396.838 | | E(HARM)=679.417 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=12.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14417.242 E(kin)=2560.472 temperature=176.421 | | Etotal =-16977.715 grad(E)=20.323 E(BOND)=1252.774 E(ANGL)=765.728 | | E(DIHE)=481.031 E(IMPR)=82.352 E(VDW )=1470.918 E(ELEC)=-21637.824 | | E(HARM)=585.512 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=14.415 | | 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 50 steps ----------------------- | E(kin)+E(total)=689.567 E(kin)=192.783 temperature=13.283 | | Etotal =576.878 grad(E)=1.638 E(BOND)=111.783 E(ANGL)=84.372 | | E(DIHE)=4.602 E(IMPR)=5.309 E(VDW )=46.864 E(ELEC)=230.881 | | E(HARM)=233.698 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=1.467 | | 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 650031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13834.096 E(kin)=2973.436 temperature=204.875 | | Etotal =-16807.533 grad(E)=21.844 E(BOND)=1331.414 E(ANGL)=850.175 | | E(DIHE)=485.296 E(IMPR)=89.066 E(VDW )=1527.842 E(ELEC)=-21735.801 | | E(HARM)=625.925 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=11.901 | | 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)=-13638.167 E(kin)=2948.571 temperature=203.161 | | Etotal =-16586.737 grad(E)=21.849 E(BOND)=1366.551 E(ANGL)=836.944 | | E(DIHE)=489.122 E(IMPR)=91.515 E(VDW )=1472.103 E(ELEC)=-21511.407 | | E(HARM)=647.111 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=13.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.792 E(kin)=102.577 temperature=7.068 | | Etotal =160.711 grad(E)=0.866 E(BOND)=94.423 E(ANGL)=48.898 | | E(DIHE)=2.028 E(IMPR)=1.953 E(VDW )=45.138 E(ELEC)=159.397 | | E(HARM)=19.283 E(CDIH)=1.041 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 100 steps ----------------------------- | E(kin)+E(total)=-14027.704 E(kin)=2754.521 temperature=189.791 | | Etotal =-16782.226 grad(E)=21.086 E(BOND)=1309.662 E(ANGL)=801.336 | | E(DIHE)=485.076 E(IMPR)=86.933 E(VDW )=1471.510 E(ELEC)=-21574.615 | | E(HARM)=616.312 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=13.780 | | 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 100 steps ----------------------- | E(kin)+E(total)=628.229 E(kin)=247.989 temperature=17.087 | | Etotal =466.395 grad(E)=1.516 E(BOND)=118.076 E(ANGL)=77.606 | | E(DIHE)=5.386 E(IMPR)=6.082 E(VDW )=46.013 E(ELEC)=208.212 | | E(HARM)=168.648 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=1.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13726.690 E(kin)=2805.754 temperature=193.321 | | Etotal =-16532.444 grad(E)=22.279 E(BOND)=1347.253 E(ANGL)=835.308 | | E(DIHE)=481.220 E(IMPR)=89.704 E(VDW )=1492.492 E(ELEC)=-21459.238 | | E(HARM)=657.090 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=15.733 | | 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)=-13810.571 E(kin)=2880.121 temperature=198.445 | | Etotal =-16690.691 grad(E)=21.562 E(BOND)=1340.496 E(ANGL)=819.962 | | E(DIHE)=483.455 E(IMPR)=88.833 E(VDW )=1497.537 E(ELEC)=-21589.613 | | E(HARM)=646.554 E(CDIH)=8.858 E(NCS )=0.000 E(NOE )=13.227 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.336 E(kin)=74.731 temperature=5.149 | | Etotal =87.090 grad(E)=0.787 E(BOND)=80.574 E(ANGL)=33.501 | | E(DIHE)=1.225 E(IMPR)=1.787 E(VDW )=12.082 E(ELEC)=61.080 | | E(HARM)=5.502 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=1.512 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13955.327 E(kin)=2796.388 temperature=192.676 | | Etotal =-16751.714 grad(E)=21.245 E(BOND)=1319.940 E(ANGL)=807.545 | | E(DIHE)=484.536 E(IMPR)=87.566 E(VDW )=1480.186 E(ELEC)=-21579.615 | | E(HARM)=626.392 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=13.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=523.458 E(kin)=215.328 temperature=14.836 | | Etotal =386.531 grad(E)=1.337 E(BOND)=108.027 E(ANGL)=66.831 | | E(DIHE)=4.519 E(IMPR)=5.150 E(VDW )=40.133 E(ELEC)=173.767 | | E(HARM)=138.473 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=1.559 | | 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 650545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13868.856 E(kin)=3064.005 temperature=211.115 | | Etotal =-16932.862 grad(E)=20.180 E(BOND)=1224.178 E(ANGL)=783.551 | | E(DIHE)=480.656 E(IMPR)=87.360 E(VDW )=1484.568 E(ELEC)=-21620.825 | | E(HARM)=605.097 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=16.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13744.646 E(kin)=2932.374 temperature=202.045 | | Etotal =-16677.020 grad(E)=21.615 E(BOND)=1331.362 E(ANGL)=837.354 | | E(DIHE)=481.441 E(IMPR)=93.869 E(VDW )=1487.938 E(ELEC)=-21568.389 | | E(HARM)=636.972 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=13.566 | | 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)=48.975 E(kin)=66.912 temperature=4.610 | | Etotal =96.291 grad(E)=0.597 E(BOND)=86.290 E(ANGL)=28.755 | | E(DIHE)=0.958 E(IMPR)=2.287 E(VDW )=7.070 E(ELEC)=85.426 | | E(HARM)=17.394 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=2.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13902.656 E(kin)=2830.384 temperature=195.018 | | Etotal =-16733.041 grad(E)=21.337 E(BOND)=1322.796 E(ANGL)=814.997 | | E(DIHE)=483.762 E(IMPR)=89.142 E(VDW )=1482.124 E(ELEC)=-21576.808 | | E(HARM)=629.037 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=13.588 | | 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 200 steps ----------------------- | E(kin)+E(total)=463.064 E(kin)=198.397 temperature=13.670 | | Etotal =339.733 grad(E)=1.207 E(BOND)=103.143 E(ANGL)=61.017 | | E(DIHE)=4.165 E(IMPR)=5.352 E(VDW )=35.096 E(ELEC)=156.507 | | E(HARM)=120.323 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=1.948 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72419 18.74005 -8.87047 velocity [A/ps] : 0.00627 0.05721 -0.00860 ang. mom. [amu A/ps] : -87530.77094-130680.23879 55183.03750 kin. ener. [Kcal/mol] : 0.98501 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72419 18.74005 -8.87047 velocity [A/ps] : 0.02018 -0.00539 -0.01092 ang. mom. [amu A/ps] : -99630.03403-254978.82996 23210.99751 kin. ener. [Kcal/mol] : 0.16170 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72419 18.74005 -8.87047 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13157.209 E(kin)=4380.750 temperature=301.841 | | Etotal =-17537.959 grad(E)=19.684 E(BOND)=1224.178 E(ANGL)=783.551 | | E(DIHE)=480.656 E(IMPR)=87.360 E(VDW )=1484.568 E(ELEC)=-21620.825 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=16.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10453.824 E(kin)=4168.666 temperature=287.228 | | Etotal =-14622.490 grad(E)=27.518 E(BOND)=1933.904 E(ANGL)=1215.394 | | E(DIHE)=496.153 E(IMPR)=113.002 E(VDW )=1416.914 E(ELEC)=-20874.578 | | E(HARM)=1041.318 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=22.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11594.938 E(kin)=3908.415 temperature=269.296 | | Etotal =-15503.353 grad(E)=25.364 E(BOND)=1655.342 E(ANGL)=1085.709 | | E(DIHE)=487.234 E(IMPR)=99.099 E(VDW )=1500.126 E(ELEC)=-21214.972 | | E(HARM)=855.001 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=18.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=889.000 E(kin)=213.938 temperature=14.741 | | Etotal =777.172 grad(E)=1.748 E(BOND)=127.365 E(ANGL)=110.682 | | E(DIHE)=5.288 E(IMPR)=8.985 E(VDW )=78.598 E(ELEC)=313.560 | | E(HARM)=343.522 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=2.406 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10676.062 E(kin)=4384.079 temperature=302.070 | | Etotal =-15060.141 grad(E)=27.489 E(BOND)=1807.824 E(ANGL)=1259.994 | | E(DIHE)=499.963 E(IMPR)=111.710 E(VDW )=1601.624 E(ELEC)=-21304.063 | | E(HARM)=936.518 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=15.656 | | 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)=-10478.449 E(kin)=4397.825 temperature=303.017 | | Etotal =-14876.274 grad(E)=27.165 E(BOND)=1816.688 E(ANGL)=1203.702 | | E(DIHE)=499.303 E(IMPR)=116.921 E(VDW )=1489.251 E(ELEC)=-20981.341 | | E(HARM)=951.794 E(CDIH)=10.331 E(NCS )=0.000 E(NOE )=17.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.801 E(kin)=108.947 temperature=7.507 | | Etotal =171.987 grad(E)=0.956 E(BOND)=95.160 E(ANGL)=61.416 | | E(DIHE)=1.607 E(IMPR)=4.242 E(VDW )=57.853 E(ELEC)=177.954 | | E(HARM)=33.605 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11036.693 E(kin)=4153.120 temperature=286.157 | | Etotal =-15189.813 grad(E)=26.265 E(BOND)=1736.015 E(ANGL)=1144.705 | | E(DIHE)=493.268 E(IMPR)=108.010 E(VDW )=1494.689 E(ELEC)=-21098.156 | | E(HARM)=903.398 E(CDIH)=10.498 E(NCS )=0.000 E(NOE )=17.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=844.421 E(kin)=297.826 temperature=20.521 | | Etotal =644.279 grad(E)=1.672 E(BOND)=138.372 E(ANGL)=107.200 | | E(DIHE)=7.190 E(IMPR)=11.348 E(VDW )=69.223 E(ELEC)=280.428 | | E(HARM)=248.818 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=2.239 | | 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 649614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10641.091 E(kin)=4316.136 temperature=297.389 | | Etotal =-14957.226 grad(E)=27.103 E(BOND)=1768.789 E(ANGL)=1188.366 | | E(DIHE)=500.399 E(IMPR)=101.490 E(VDW )=1518.950 E(ELEC)=-21018.819 | | E(HARM)=959.056 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=18.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10719.052 E(kin)=4345.435 temperature=299.407 | | Etotal =-15064.487 grad(E)=26.760 E(BOND)=1777.236 E(ANGL)=1167.344 | | E(DIHE)=501.499 E(IMPR)=100.210 E(VDW )=1523.898 E(ELEC)=-21111.847 | | E(HARM)=950.197 E(CDIH)=10.258 E(NCS )=0.000 E(NOE )=16.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.029 E(kin)=88.509 temperature=6.098 | | Etotal =101.513 grad(E)=0.788 E(BOND)=87.965 E(ANGL)=53.467 | | E(DIHE)=1.586 E(IMPR)=4.713 E(VDW )=31.351 E(ELEC)=76.551 | | E(HARM)=20.017 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=3.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10930.813 E(kin)=4217.225 temperature=290.574 | | Etotal =-15148.038 grad(E)=26.430 E(BOND)=1749.755 E(ANGL)=1152.252 | | E(DIHE)=496.012 E(IMPR)=105.410 E(VDW )=1504.425 E(ELEC)=-21102.720 | | E(HARM)=918.998 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=17.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=706.040 E(kin)=264.507 temperature=18.225 | | Etotal =532.593 grad(E)=1.458 E(BOND)=125.385 E(ANGL)=93.424 | | E(DIHE)=7.096 E(IMPR)=10.333 E(VDW )=60.924 E(ELEC)=233.284 | | E(HARM)=204.680 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=2.628 | | 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 649752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10701.802 E(kin)=4603.459 temperature=317.186 | | Etotal =-15305.261 grad(E)=25.140 E(BOND)=1637.700 E(ANGL)=1110.271 | | E(DIHE)=490.832 E(IMPR)=98.245 E(VDW )=1501.512 E(ELEC)=-21111.380 | | E(HARM)=945.146 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=13.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10643.510 E(kin)=4370.571 temperature=301.139 | | Etotal =-15014.081 grad(E)=26.801 E(BOND)=1775.557 E(ANGL)=1194.367 | | E(DIHE)=497.069 E(IMPR)=109.347 E(VDW )=1519.773 E(ELEC)=-21084.060 | | E(HARM)=948.183 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=16.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.900 E(kin)=82.014 temperature=5.651 | | Etotal =89.005 grad(E)=0.852 E(BOND)=89.364 E(ANGL)=46.739 | | E(DIHE)=2.354 E(IMPR)=4.941 E(VDW )=18.651 E(ELEC)=69.253 | | E(HARM)=14.987 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=1.155 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10858.987 E(kin)=4255.562 temperature=293.215 | | Etotal =-15114.549 grad(E)=26.523 E(BOND)=1756.206 E(ANGL)=1162.780 | | E(DIHE)=496.276 E(IMPR)=106.394 E(VDW )=1508.262 E(ELEC)=-21098.055 | | E(HARM)=926.294 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=17.242 | | 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 200 steps ----------------------- | E(kin)+E(total)=624.048 E(kin)=241.999 temperature=16.674 | | Etotal =466.997 grad(E)=1.342 E(BOND)=117.951 E(ANGL)=86.167 | | E(DIHE)=6.274 E(IMPR)=9.439 E(VDW )=53.990 E(ELEC)=205.135 | | E(HARM)=177.866 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=2.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72206 18.73779 -8.87140 velocity [A/ps] : -0.06015 0.00174 0.04552 ang. mom. [amu A/ps] :-213687.68924 124841.22735 -54723.00534 kin. ener. [Kcal/mol] : 1.65620 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72206 18.73779 -8.87140 velocity [A/ps] : 0.03768 -0.02336 0.00237 ang. mom. [amu A/ps] : -10930.33988-125101.99544 128034.57531 kin. ener. [Kcal/mol] : 0.57351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72206 18.73779 -8.87140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10488.978 E(kin)=5761.429 temperature=396.972 | | Etotal =-16250.407 grad(E)=24.584 E(BOND)=1637.700 E(ANGL)=1110.271 | | E(DIHE)=490.832 E(IMPR)=98.245 E(VDW )=1501.512 E(ELEC)=-21111.380 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=13.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7337.032 E(kin)=5615.770 temperature=386.936 | | Etotal =-12952.802 grad(E)=31.837 E(BOND)=2395.043 E(ANGL)=1552.967 | | E(DIHE)=513.174 E(IMPR)=128.345 E(VDW )=1369.136 E(ELEC)=-20327.580 | | E(HARM)=1378.652 E(CDIH)=17.556 E(NCS )=0.000 E(NOE )=19.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8640.201 E(kin)=5286.621 temperature=364.257 | | Etotal =-13926.822 grad(E)=29.453 E(BOND)=2088.388 E(ANGL)=1420.102 | | E(DIHE)=503.173 E(IMPR)=117.604 E(VDW )=1499.628 E(ELEC)=-20734.396 | | E(HARM)=1148.967 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=16.524 | | 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)=1066.181 E(kin)=273.487 temperature=18.844 | | Etotal =929.109 grad(E)=1.624 E(BOND)=165.601 E(ANGL)=128.227 | | E(DIHE)=6.819 E(IMPR)=8.805 E(VDW )=80.758 E(ELEC)=294.842 | | E(HARM)=470.805 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=2.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7549.866 E(kin)=5862.867 temperature=403.961 | | Etotal =-13412.734 grad(E)=31.377 E(BOND)=2273.632 E(ANGL)=1542.768 | | E(DIHE)=515.352 E(IMPR)=125.825 E(VDW )=1541.611 E(ELEC)=-20700.777 | | E(HARM)=1255.552 E(CDIH)=11.683 E(NCS )=0.000 E(NOE )=21.621 | | 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)=-7365.583 E(kin)=5847.432 temperature=402.897 | | Etotal =-13213.015 grad(E)=31.193 E(BOND)=2262.233 E(ANGL)=1531.868 | | E(DIHE)=518.582 E(IMPR)=128.628 E(VDW )=1421.693 E(ELEC)=-20376.646 | | E(HARM)=1266.875 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=20.874 | | 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)=93.432 E(kin)=105.623 temperature=7.278 | | Etotal =156.081 grad(E)=0.673 E(BOND)=105.987 E(ANGL)=54.286 | | E(DIHE)=3.560 E(IMPR)=5.055 E(VDW )=57.012 E(ELEC)=142.482 | | E(HARM)=37.348 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=2.668 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8002.892 E(kin)=5567.027 temperature=383.577 | | Etotal =-13569.919 grad(E)=30.323 E(BOND)=2175.310 E(ANGL)=1475.985 | | E(DIHE)=510.877 E(IMPR)=123.116 E(VDW )=1460.660 E(ELEC)=-20555.521 | | E(HARM)=1207.921 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=18.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=989.393 E(kin)=348.716 temperature=24.027 | | Etotal =755.766 grad(E)=1.517 E(BOND)=163.963 E(ANGL)=113.215 | | E(DIHE)=9.431 E(IMPR)=9.051 E(VDW )=80.029 E(ELEC)=292.596 | | E(HARM)=339.119 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7493.331 E(kin)=5667.647 temperature=390.510 | | Etotal =-13160.978 grad(E)=31.770 E(BOND)=2353.404 E(ANGL)=1536.765 | | E(DIHE)=512.888 E(IMPR)=116.501 E(VDW )=1514.175 E(ELEC)=-20477.472 | | E(HARM)=1247.786 E(CDIH)=10.343 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7573.025 E(kin)=5790.744 temperature=398.992 | | Etotal =-13363.768 grad(E)=30.892 E(BOND)=2242.513 E(ANGL)=1494.381 | | E(DIHE)=514.933 E(IMPR)=122.221 E(VDW )=1523.168 E(ELEC)=-20547.707 | | E(HARM)=1251.235 E(CDIH)=11.540 E(NCS )=0.000 E(NOE )=23.948 | | 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)=29.834 E(kin)=97.581 temperature=6.724 | | Etotal =106.392 grad(E)=0.786 E(BOND)=95.483 E(ANGL)=51.249 | | E(DIHE)=2.831 E(IMPR)=5.020 E(VDW )=15.826 E(ELEC)=67.063 | | E(HARM)=8.931 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7859.603 E(kin)=5641.599 temperature=388.715 | | Etotal =-13501.202 grad(E)=30.513 E(BOND)=2197.711 E(ANGL)=1482.117 | | E(DIHE)=512.229 E(IMPR)=122.818 E(VDW )=1481.496 E(ELEC)=-20552.916 | | E(HARM)=1222.359 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=20.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=833.042 E(kin)=308.812 temperature=21.278 | | Etotal =627.698 grad(E)=1.346 E(BOND)=148.207 E(ANGL)=97.446 | | E(DIHE)=8.101 E(IMPR)=7.950 E(VDW )=72.260 E(ELEC)=242.049 | | E(HARM)=277.689 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=3.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7594.725 E(kin)=6090.457 temperature=419.642 | | Etotal =-13685.183 grad(E)=29.402 E(BOND)=2050.007 E(ANGL)=1420.838 | | E(DIHE)=505.636 E(IMPR)=126.536 E(VDW )=1525.501 E(ELEC)=-20536.324 | | E(HARM)=1184.153 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7520.825 E(kin)=5831.030 temperature=401.767 | | Etotal =-13351.855 grad(E)=30.913 E(BOND)=2234.040 E(ANGL)=1508.049 | | E(DIHE)=506.851 E(IMPR)=120.288 E(VDW )=1502.061 E(ELEC)=-20520.348 | | E(HARM)=1261.129 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=22.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.183 E(kin)=86.276 temperature=5.945 | | Etotal =96.966 grad(E)=0.685 E(BOND)=91.242 E(ANGL)=51.149 | | E(DIHE)=5.720 E(IMPR)=5.633 E(VDW )=20.513 E(ELEC)=71.216 | | E(HARM)=35.167 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=2.113 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7774.908 E(kin)=5688.957 temperature=391.978 | | Etotal =-13463.865 grad(E)=30.613 E(BOND)=2206.793 E(ANGL)=1488.600 | | E(DIHE)=510.884 E(IMPR)=122.185 E(VDW )=1486.637 E(ELEC)=-20544.774 | | E(HARM)=1232.051 E(CDIH)=12.876 E(NCS )=0.000 E(NOE )=20.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=736.398 E(kin)=283.042 temperature=19.502 | | Etotal =549.579 grad(E)=1.227 E(BOND)=137.123 E(ANGL)=88.893 | | E(DIHE)=7.926 E(IMPR)=7.519 E(VDW )=64.036 E(ELEC)=213.091 | | E(HARM)=241.712 E(CDIH)=3.595 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72331 18.73638 -8.86602 velocity [A/ps] : 0.01887 -0.01801 -0.03833 ang. mom. [amu A/ps] : 40064.12565 77511.95972 -2581.14302 kin. ener. [Kcal/mol] : 0.62534 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72331 18.73638 -8.86602 velocity [A/ps] : -0.03659 -0.04409 0.02365 ang. mom. [amu A/ps] : 27931.60844 67113.30902 151831.16554 kin. ener. [Kcal/mol] : 1.11781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72331 18.73638 -8.86602 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7575.086 E(kin)=7294.249 temperature=502.586 | | Etotal =-14869.336 grad(E)=28.833 E(BOND)=2050.007 E(ANGL)=1420.838 | | E(DIHE)=505.636 E(IMPR)=126.536 E(VDW )=1525.501 E(ELEC)=-20536.324 | | E(HARM)=0.000 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4160.494 E(kin)=7075.703 temperature=487.527 | | Etotal =-11236.197 grad(E)=35.550 E(BOND)=2861.056 E(ANGL)=1852.121 | | E(DIHE)=520.599 E(IMPR)=152.581 E(VDW )=1311.134 E(ELEC)=-19670.325 | | E(HARM)=1706.044 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=18.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5655.441 E(kin)=6693.827 temperature=461.215 | | Etotal =-12349.268 grad(E)=33.297 E(BOND)=2508.061 E(ANGL)=1723.930 | | E(DIHE)=509.006 E(IMPR)=133.554 E(VDW )=1488.950 E(ELEC)=-20141.538 | | E(HARM)=1385.713 E(CDIH)=16.771 E(NCS )=0.000 E(NOE )=26.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1162.421 E(kin)=276.742 temperature=19.068 | | Etotal =1052.817 grad(E)=1.584 E(BOND)=175.444 E(ANGL)=139.647 | | E(DIHE)=5.587 E(IMPR)=12.677 E(VDW )=102.881 E(ELEC)=323.020 | | E(HARM)=588.046 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=4.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4387.766 E(kin)=7297.107 temperature=502.782 | | Etotal =-11684.873 grad(E)=35.293 E(BOND)=2829.893 E(ANGL)=1899.747 | | E(DIHE)=524.331 E(IMPR)=149.061 E(VDW )=1480.435 E(ELEC)=-20161.176 | | E(HARM)=1558.067 E(CDIH)=14.265 E(NCS )=0.000 E(NOE )=20.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4202.483 E(kin)=7300.861 temperature=503.041 | | Etotal =-11503.344 grad(E)=35.028 E(BOND)=2720.541 E(ANGL)=1865.635 | | E(DIHE)=523.936 E(IMPR)=149.360 E(VDW )=1370.409 E(ELEC)=-19747.972 | | E(HARM)=1578.303 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=23.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.450 E(kin)=108.066 temperature=7.446 | | Etotal =171.275 grad(E)=0.734 E(BOND)=110.922 E(ANGL)=65.327 | | E(DIHE)=4.386 E(IMPR)=8.655 E(VDW )=73.373 E(ELEC)=172.668 | | E(HARM)=42.448 E(CDIH)=3.038 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4928.962 E(kin)=6997.344 temperature=482.128 | | Etotal =-11926.306 grad(E)=34.162 E(BOND)=2614.301 E(ANGL)=1794.783 | | E(DIHE)=516.471 E(IMPR)=141.457 E(VDW )=1429.679 E(ELEC)=-19944.755 | | E(HARM)=1482.008 E(CDIH)=14.900 E(NCS )=0.000 E(NOE )=24.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1100.022 E(kin)=369.127 temperature=25.433 | | Etotal =864.741 grad(E)=1.508 E(BOND)=181.188 E(ANGL)=130.017 | | E(DIHE)=8.997 E(IMPR)=13.426 E(VDW )=107.224 E(ELEC)=325.272 | | E(HARM)=427.870 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4344.705 E(kin)=7208.675 temperature=496.689 | | Etotal =-11553.380 grad(E)=34.966 E(BOND)=2694.943 E(ANGL)=1890.522 | | E(DIHE)=535.177 E(IMPR)=146.824 E(VDW )=1567.381 E(ELEC)=-20014.432 | | E(HARM)=1584.057 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=29.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4465.355 E(kin)=7245.341 temperature=499.216 | | Etotal =-11710.696 grad(E)=34.701 E(BOND)=2686.369 E(ANGL)=1829.617 | | E(DIHE)=528.974 E(IMPR)=140.956 E(VDW )=1529.283 E(ELEC)=-20025.397 | | E(HARM)=1556.113 E(CDIH)=16.811 E(NCS )=0.000 E(NOE )=26.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.752 E(kin)=94.266 temperature=6.495 | | Etotal =119.126 grad(E)=0.495 E(BOND)=117.893 E(ANGL)=56.656 | | E(DIHE)=2.964 E(IMPR)=10.375 E(VDW )=33.602 E(ELEC)=89.222 | | E(HARM)=12.805 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4774.426 E(kin)=7080.010 temperature=487.824 | | Etotal =-11854.436 grad(E)=34.342 E(BOND)=2638.324 E(ANGL)=1806.394 | | E(DIHE)=520.639 E(IMPR)=141.290 E(VDW )=1462.881 E(ELEC)=-19971.636 | | E(HARM)=1506.710 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=25.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=925.174 E(kin)=327.820 temperature=22.587 | | Etotal =716.644 grad(E)=1.289 E(BOND)=166.352 E(ANGL)=112.291 | | E(DIHE)=9.572 E(IMPR)=12.495 E(VDW )=101.221 E(ELEC)=273.191 | | E(HARM)=351.175 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=4.371 | | 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 649942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4477.028 E(kin)=7503.468 temperature=517.001 | | Etotal =-11980.497 grad(E)=33.571 E(BOND)=2464.521 E(ANGL)=1773.767 | | E(DIHE)=515.227 E(IMPR)=126.595 E(VDW )=1477.659 E(ELEC)=-19817.547 | | E(HARM)=1451.308 E(CDIH)=10.858 E(NCS )=0.000 E(NOE )=17.116 | | 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)=-4356.536 E(kin)=7285.349 temperature=501.972 | | Etotal =-11641.885 grad(E)=34.811 E(BOND)=2687.400 E(ANGL)=1852.094 | | E(DIHE)=524.371 E(IMPR)=142.289 E(VDW )=1515.137 E(ELEC)=-19953.226 | | E(HARM)=1553.489 E(CDIH)=15.226 E(NCS )=0.000 E(NOE )=21.335 | | 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)=52.046 E(kin)=89.206 temperature=6.146 | | Etotal =115.846 grad(E)=0.665 E(BOND)=108.459 E(ANGL)=48.451 | | E(DIHE)=5.919 E(IMPR)=9.932 E(VDW )=35.341 E(ELEC)=88.222 | | E(HARM)=55.858 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=2.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4669.954 E(kin)=7131.345 temperature=491.361 | | Etotal =-11801.298 grad(E)=34.459 E(BOND)=2650.593 E(ANGL)=1817.819 | | E(DIHE)=521.572 E(IMPR)=141.540 E(VDW )=1475.945 E(ELEC)=-19967.033 | | E(HARM)=1518.405 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=24.403 | | 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 200 steps ----------------------- | E(kin)+E(total)=821.815 E(kin)=300.823 temperature=20.727 | | Etotal =630.087 grad(E)=1.183 E(BOND)=155.394 E(ANGL)=102.154 | | E(DIHE)=8.950 E(IMPR)=11.914 E(VDW )=92.242 E(ELEC)=240.799 | | E(HARM)=306.077 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=4.363 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.00121 0.07523 -0.08158 ang. mom. [amu A/ps] : -26862.79901 137995.01146 53195.59748 kin. ener. [Kcal/mol] : 3.58309 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.03787 -0.03972 -0.02205 ang. mom. [amu A/ps] : -43599.76136-103881.87641 56519.61814 kin. ener. [Kcal/mol] : 1.01760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/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 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 648765 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)=-5116.689 E(kin)=7284.661 temperature=501.925 | | Etotal =-12401.350 grad(E)=33.059 E(BOND)=2464.521 E(ANGL)=1773.767 | | E(DIHE)=1545.681 E(IMPR)=126.595 E(VDW )=1477.659 E(ELEC)=-19817.547 | | E(HARM)=0.000 E(CDIH)=10.858 E(NCS )=0.000 E(NOE )=17.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4039.784 E(kin)=7117.826 temperature=490.430 | | Etotal =-11157.610 grad(E)=34.584 E(BOND)=2667.019 E(ANGL)=2014.636 | | E(DIHE)=1443.409 E(IMPR)=170.854 E(VDW )=1056.199 E(ELEC)=-18562.884 | | E(HARM)=0.000 E(CDIH)=22.562 E(NCS )=0.000 E(NOE )=30.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4625.170 E(kin)=7120.214 temperature=490.594 | | Etotal =-11745.384 grad(E)=33.962 E(BOND)=2609.234 E(ANGL)=1919.340 | | E(DIHE)=1469.813 E(IMPR)=157.240 E(VDW )=1389.536 E(ELEC)=-19341.568 | | E(HARM)=0.000 E(CDIH)=19.027 E(NCS )=0.000 E(NOE )=31.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=339.299 E(kin)=103.993 temperature=7.165 | | Etotal =368.714 grad(E)=0.496 E(BOND)=100.335 E(ANGL)=83.616 | | E(DIHE)=26.164 E(IMPR)=9.705 E(VDW )=173.906 E(ELEC)=441.815 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=6.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3351.857 E(kin)=7190.152 temperature=495.413 | | Etotal =-10542.009 grad(E)=35.336 E(BOND)=2610.317 E(ANGL)=2193.931 | | E(DIHE)=1478.588 E(IMPR)=191.890 E(VDW )=483.414 E(ELEC)=-17557.188 | | E(HARM)=0.000 E(CDIH)=19.851 E(NCS )=0.000 E(NOE )=37.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.459 E(kin)=7174.932 temperature=494.364 | | Etotal =-10894.391 grad(E)=34.916 E(BOND)=2667.191 E(ANGL)=2053.726 | | E(DIHE)=1454.435 E(IMPR)=180.350 E(VDW )=724.705 E(ELEC)=-18017.653 | | E(HARM)=0.000 E(CDIH)=19.808 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.263 E(kin)=74.595 temperature=5.140 | | Etotal =227.922 grad(E)=0.400 E(BOND)=96.708 E(ANGL)=57.530 | | E(DIHE)=17.326 E(IMPR)=12.312 E(VDW )=161.876 E(ELEC)=303.481 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=5.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4172.315 E(kin)=7147.573 temperature=492.479 | | Etotal =-11319.888 grad(E)=34.439 E(BOND)=2638.213 E(ANGL)=1986.533 | | E(DIHE)=1462.124 E(IMPR)=168.795 E(VDW )=1057.121 E(ELEC)=-18679.610 | | E(HARM)=0.000 E(CDIH)=19.417 E(NCS )=0.000 E(NOE )=27.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=531.689 E(kin)=94.541 temperature=6.514 | | Etotal =524.401 grad(E)=0.656 E(BOND)=102.711 E(ANGL)=98.314 | | E(DIHE)=23.484 E(IMPR)=16.013 E(VDW )=372.456 E(ELEC)=762.784 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=7.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2975.511 E(kin)=7209.463 temperature=496.744 | | Etotal =-10184.974 grad(E)=36.364 E(BOND)=2714.685 E(ANGL)=2247.213 | | E(DIHE)=1475.902 E(IMPR)=197.528 E(VDW )=451.236 E(ELEC)=-17329.637 | | E(HARM)=0.000 E(CDIH)=27.707 E(NCS )=0.000 E(NOE )=30.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3158.191 E(kin)=7215.098 temperature=497.132 | | Etotal =-10373.289 grad(E)=35.519 E(BOND)=2735.148 E(ANGL)=2166.638 | | E(DIHE)=1469.708 E(IMPR)=194.193 E(VDW )=488.663 E(ELEC)=-17478.970 | | E(HARM)=0.000 E(CDIH)=20.783 E(NCS )=0.000 E(NOE )=30.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.528 E(kin)=78.230 temperature=5.390 | | Etotal =134.119 grad(E)=0.446 E(BOND)=85.440 E(ANGL)=49.003 | | E(DIHE)=12.837 E(IMPR)=9.068 E(VDW )=47.403 E(ELEC)=89.356 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=4.737 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3834.273 E(kin)=7170.081 temperature=494.030 | | Etotal =-11004.355 grad(E)=34.799 E(BOND)=2670.524 E(ANGL)=2046.568 | | E(DIHE)=1464.652 E(IMPR)=177.261 E(VDW )=867.635 E(ELEC)=-18279.397 | | E(HARM)=0.000 E(CDIH)=19.873 E(NCS )=0.000 E(NOE )=28.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=649.078 E(kin)=94.931 temperature=6.541 | | Etotal =623.257 grad(E)=0.783 E(BOND)=107.492 E(ANGL)=120.219 | | E(DIHE)=20.865 E(IMPR)=18.485 E(VDW )=406.253 E(ELEC)=843.146 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=7.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2981.918 E(kin)=7280.194 temperature=501.617 | | Etotal =-10262.112 grad(E)=35.273 E(BOND)=2727.878 E(ANGL)=2106.904 | | E(DIHE)=1464.286 E(IMPR)=185.798 E(VDW )=424.094 E(ELEC)=-17204.280 | | E(HARM)=0.000 E(CDIH)=14.266 E(NCS )=0.000 E(NOE )=18.943 | | 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)=-2980.986 E(kin)=7256.721 temperature=500.000 | | Etotal =-10237.707 grad(E)=35.701 E(BOND)=2756.153 E(ANGL)=2178.295 | | E(DIHE)=1465.108 E(IMPR)=195.644 E(VDW )=434.708 E(ELEC)=-17311.591 | | E(HARM)=0.000 E(CDIH)=19.561 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.802 E(kin)=81.005 temperature=5.581 | | Etotal =84.225 grad(E)=0.608 E(BOND)=81.175 E(ANGL)=50.270 | | E(DIHE)=5.325 E(IMPR)=5.782 E(VDW )=21.497 E(ELEC)=64.189 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=3.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3620.952 E(kin)=7191.741 temperature=495.523 | | Etotal =-10812.693 grad(E)=35.024 E(BOND)=2691.931 E(ANGL)=2079.500 | | E(DIHE)=1464.766 E(IMPR)=181.857 E(VDW )=759.403 E(ELEC)=-18037.446 | | E(HARM)=0.000 E(CDIH)=19.795 E(NCS )=0.000 E(NOE )=27.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=672.801 E(kin)=99.029 temperature=6.823 | | Etotal =635.069 grad(E)=0.839 E(BOND)=108.111 E(ANGL)=121.345 | | E(DIHE)=18.266 E(IMPR)=18.111 E(VDW )=398.797 E(ELEC)=842.510 | | E(HARM)=0.000 E(CDIH)=5.103 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 | ------------------------------------------------------------------------------- NBONDS: found 628585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2815.037 E(kin)=7360.591 temperature=507.157 | | Etotal =-10175.628 grad(E)=35.217 E(BOND)=2815.788 E(ANGL)=2087.936 | | E(DIHE)=1452.280 E(IMPR)=203.816 E(VDW )=436.376 E(ELEC)=-17209.211 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2874.279 E(kin)=7238.709 temperature=498.759 | | Etotal =-10112.988 grad(E)=35.872 E(BOND)=2774.771 E(ANGL)=2202.052 | | E(DIHE)=1452.519 E(IMPR)=194.924 E(VDW )=459.159 E(ELEC)=-17240.081 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=26.542 | | 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)=43.575 E(kin)=60.286 temperature=4.154 | | Etotal =64.086 grad(E)=0.398 E(BOND)=69.358 E(ANGL)=59.093 | | E(DIHE)=7.591 E(IMPR)=5.978 E(VDW )=29.073 E(ELEC)=62.970 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3471.617 E(kin)=7201.135 temperature=496.170 | | Etotal =-10672.752 grad(E)=35.194 E(BOND)=2708.499 E(ANGL)=2104.010 | | E(DIHE)=1462.317 E(IMPR)=184.470 E(VDW )=699.354 E(ELEC)=-17877.973 | | E(HARM)=0.000 E(CDIH)=19.261 E(NCS )=0.000 E(NOE )=27.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=672.095 E(kin)=94.474 temperature=6.509 | | Etotal =633.881 grad(E)=0.843 E(BOND)=106.820 E(ANGL)=121.989 | | E(DIHE)=17.391 E(IMPR)=17.230 E(VDW )=376.595 E(ELEC)=818.766 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=6.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2822.141 E(kin)=7272.929 temperature=501.117 | | Etotal =-10095.071 grad(E)=35.439 E(BOND)=2814.444 E(ANGL)=2169.974 | | E(DIHE)=1452.186 E(IMPR)=200.364 E(VDW )=400.687 E(ELEC)=-17189.737 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=37.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2824.615 E(kin)=7254.882 temperature=499.873 | | Etotal =-10079.497 grad(E)=35.915 E(BOND)=2771.864 E(ANGL)=2188.346 | | E(DIHE)=1462.796 E(IMPR)=197.466 E(VDW )=378.518 E(ELEC)=-17131.768 | | E(HARM)=0.000 E(CDIH)=20.890 E(NCS )=0.000 E(NOE )=32.392 | | 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)=20.020 E(kin)=58.451 temperature=4.027 | | Etotal =63.389 grad(E)=0.496 E(BOND)=64.320 E(ANGL)=51.115 | | E(DIHE)=8.001 E(IMPR)=7.553 E(VDW )=28.511 E(ELEC)=47.999 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=4.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3363.783 E(kin)=7210.093 temperature=496.787 | | Etotal =-10573.876 grad(E)=35.314 E(BOND)=2719.060 E(ANGL)=2118.066 | | E(DIHE)=1462.396 E(IMPR)=186.636 E(VDW )=645.881 E(ELEC)=-17753.605 | | E(HARM)=0.000 E(CDIH)=19.532 E(NCS )=0.000 E(NOE )=28.156 | | 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 300 steps ----------------------- | E(kin)+E(total)=659.268 E(kin)=91.697 temperature=6.318 | | Etotal =619.992 grad(E)=0.840 E(BOND)=103.711 E(ANGL)=117.577 | | E(DIHE)=16.209 E(IMPR)=16.744 E(VDW )=364.168 E(ELEC)=797.727 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2857.040 E(kin)=7192.559 temperature=495.579 | | Etotal =-10049.599 grad(E)=36.123 E(BOND)=2894.731 E(ANGL)=2181.841 | | E(DIHE)=1444.898 E(IMPR)=198.116 E(VDW )=517.620 E(ELEC)=-17325.106 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=25.022 | | 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)=-2844.884 E(kin)=7262.199 temperature=500.377 | | Etotal =-10107.083 grad(E)=35.861 E(BOND)=2756.130 E(ANGL)=2186.192 | | E(DIHE)=1448.263 E(IMPR)=201.152 E(VDW )=464.498 E(ELEC)=-17209.587 | | E(HARM)=0.000 E(CDIH)=20.757 E(NCS )=0.000 E(NOE )=25.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.915 E(kin)=60.405 temperature=4.162 | | Etotal =63.912 grad(E)=0.548 E(BOND)=70.774 E(ANGL)=46.990 | | E(DIHE)=5.794 E(IMPR)=4.731 E(VDW )=19.511 E(ELEC)=53.170 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3289.655 E(kin)=7217.536 temperature=497.300 | | Etotal =-10507.191 grad(E)=35.392 E(BOND)=2724.356 E(ANGL)=2127.798 | | E(DIHE)=1460.377 E(IMPR)=188.710 E(VDW )=619.970 E(ELEC)=-17675.888 | | E(HARM)=0.000 E(CDIH)=19.707 E(NCS )=0.000 E(NOE )=27.779 | | 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 350 steps ----------------------- | E(kin)+E(total)=636.836 E(kin)=89.782 temperature=6.186 | | Etotal =597.279 grad(E)=0.827 E(BOND)=100.514 E(ANGL)=112.841 | | E(DIHE)=15.952 E(IMPR)=16.410 E(VDW )=343.156 E(ELEC)=762.956 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=6.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2628.986 E(kin)=7237.880 temperature=498.702 | | Etotal =-9866.866 grad(E)=36.142 E(BOND)=2804.241 E(ANGL)=2229.510 | | E(DIHE)=1465.947 E(IMPR)=205.960 E(VDW )=403.975 E(ELEC)=-17046.346 | | E(HARM)=0.000 E(CDIH)=30.992 E(NCS )=0.000 E(NOE )=38.855 | | 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)=-2751.978 E(kin)=7229.201 temperature=498.104 | | Etotal =-9981.179 grad(E)=35.884 E(BOND)=2758.983 E(ANGL)=2195.027 | | E(DIHE)=1460.002 E(IMPR)=205.622 E(VDW )=444.138 E(ELEC)=-17100.145 | | E(HARM)=0.000 E(CDIH)=19.924 E(NCS )=0.000 E(NOE )=35.269 | | 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)=58.522 E(kin)=50.020 temperature=3.446 | | Etotal =81.626 grad(E)=0.415 E(BOND)=65.321 E(ANGL)=40.846 | | E(DIHE)=12.562 E(IMPR)=6.646 E(VDW )=47.012 E(ELEC)=82.929 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=4.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3222.445 E(kin)=7218.995 temperature=497.400 | | Etotal =-10441.440 grad(E)=35.454 E(BOND)=2728.684 E(ANGL)=2136.202 | | E(DIHE)=1460.331 E(IMPR)=190.824 E(VDW )=597.991 E(ELEC)=-17603.920 | | E(HARM)=0.000 E(CDIH)=19.734 E(NCS )=0.000 E(NOE )=28.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=622.023 E(kin)=85.912 temperature=5.919 | | Etotal =585.871 grad(E)=0.804 E(BOND)=97.492 E(ANGL)=108.832 | | E(DIHE)=15.569 E(IMPR)=16.506 E(VDW )=326.641 E(ELEC)=739.226 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2606.958 E(kin)=7183.593 temperature=494.961 | | Etotal =-9790.551 grad(E)=36.637 E(BOND)=2875.373 E(ANGL)=2233.973 | | E(DIHE)=1461.631 E(IMPR)=194.644 E(VDW )=462.199 E(ELEC)=-17070.654 | | E(HARM)=0.000 E(CDIH)=21.371 E(NCS )=0.000 E(NOE )=30.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2665.702 E(kin)=7254.173 temperature=499.824 | | Etotal =-9919.876 grad(E)=36.063 E(BOND)=2784.402 E(ANGL)=2216.020 | | E(DIHE)=1465.779 E(IMPR)=202.448 E(VDW )=427.167 E(ELEC)=-17071.356 | | E(HARM)=0.000 E(CDIH)=20.781 E(NCS )=0.000 E(NOE )=34.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.403 E(kin)=52.367 temperature=3.608 | | Etotal =59.908 grad(E)=0.257 E(BOND)=64.172 E(ANGL)=46.045 | | E(DIHE)=4.850 E(IMPR)=4.739 E(VDW )=34.239 E(ELEC)=50.387 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=4.588 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3160.585 E(kin)=7222.903 temperature=497.670 | | Etotal =-10383.488 grad(E)=35.521 E(BOND)=2734.875 E(ANGL)=2145.070 | | E(DIHE)=1460.936 E(IMPR)=192.115 E(VDW )=579.010 E(ELEC)=-17544.747 | | E(HARM)=0.000 E(CDIH)=19.851 E(NCS )=0.000 E(NOE )=29.401 | | 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 450 steps ----------------------- | E(kin)+E(total)=612.089 E(kin)=83.593 temperature=5.760 | | Etotal =576.517 grad(E)=0.786 E(BOND)=95.984 E(ANGL)=106.739 | | E(DIHE)=14.866 E(IMPR)=16.063 E(VDW )=312.812 E(ELEC)=716.960 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2600.814 E(kin)=7249.949 temperature=499.533 | | Etotal =-9850.763 grad(E)=36.272 E(BOND)=2878.022 E(ANGL)=2135.645 | | E(DIHE)=1423.630 E(IMPR)=209.531 E(VDW )=469.760 E(ELEC)=-17032.743 | | E(HARM)=0.000 E(CDIH)=17.602 E(NCS )=0.000 E(NOE )=47.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.090 E(kin)=7257.851 temperature=500.078 | | Etotal =-9860.940 grad(E)=36.131 E(BOND)=2793.567 E(ANGL)=2202.846 | | E(DIHE)=1445.687 E(IMPR)=199.226 E(VDW )=470.012 E(ELEC)=-17025.545 | | E(HARM)=0.000 E(CDIH)=18.696 E(NCS )=0.000 E(NOE )=34.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.310 E(kin)=51.740 temperature=3.565 | | Etotal =56.048 grad(E)=0.249 E(BOND)=57.337 E(ANGL)=39.348 | | E(DIHE)=11.803 E(IMPR)=7.740 E(VDW )=23.299 E(ELEC)=47.667 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3104.835 E(kin)=7226.398 temperature=497.910 | | Etotal =-10331.233 grad(E)=35.582 E(BOND)=2740.744 E(ANGL)=2150.848 | | E(DIHE)=1459.411 E(IMPR)=192.827 E(VDW )=568.110 E(ELEC)=-17492.826 | | E(HARM)=0.000 E(CDIH)=19.735 E(NCS )=0.000 E(NOE )=29.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=604.360 E(kin)=81.649 temperature=5.626 | | Etotal =569.231 grad(E)=0.772 E(BOND)=94.501 E(ANGL)=103.485 | | E(DIHE)=15.289 E(IMPR)=15.580 E(VDW )=298.647 E(ELEC)=697.938 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=6.698 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2520.098 E(kin)=7316.060 temperature=504.088 | | Etotal =-9836.158 grad(E)=36.010 E(BOND)=2793.296 E(ANGL)=2206.440 | | E(DIHE)=1448.248 E(IMPR)=196.464 E(VDW )=471.266 E(ELEC)=-17000.326 | | E(HARM)=0.000 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=30.288 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2551.302 E(kin)=7247.676 temperature=499.377 | | Etotal =-9798.978 grad(E)=36.140 E(BOND)=2792.404 E(ANGL)=2219.721 | | E(DIHE)=1430.402 E(IMPR)=205.408 E(VDW )=464.800 E(ELEC)=-16959.402 | | E(HARM)=0.000 E(CDIH)=16.886 E(NCS )=0.000 E(NOE )=30.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.997 E(kin)=50.086 temperature=3.451 | | Etotal =53.718 grad(E)=0.273 E(BOND)=67.733 E(ANGL)=37.024 | | E(DIHE)=10.248 E(IMPR)=9.712 E(VDW )=23.648 E(ELEC)=48.548 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=7.091 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3054.514 E(kin)=7228.332 temperature=498.044 | | Etotal =-10282.847 grad(E)=35.633 E(BOND)=2745.441 E(ANGL)=2157.109 | | E(DIHE)=1456.774 E(IMPR)=193.970 E(VDW )=558.719 E(ELEC)=-17444.333 | | E(HARM)=0.000 E(CDIH)=19.476 E(NCS )=0.000 E(NOE )=29.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=597.881 E(kin)=79.536 temperature=5.480 | | Etotal =564.130 grad(E)=0.758 E(BOND)=93.574 E(ANGL)=101.253 | | E(DIHE)=17.077 E(IMPR)=15.567 E(VDW )=286.382 E(ELEC)=683.055 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=6.740 | | 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 604965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2525.912 E(kin)=7182.856 temperature=494.910 | | Etotal =-9708.768 grad(E)=36.386 E(BOND)=2834.666 E(ANGL)=2294.663 | | E(DIHE)=1436.780 E(IMPR)=217.774 E(VDW )=439.260 E(ELEC)=-16983.771 | | E(HARM)=0.000 E(CDIH)=24.851 E(NCS )=0.000 E(NOE )=27.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.463 E(kin)=7254.567 temperature=499.851 | | Etotal =-9842.030 grad(E)=36.126 E(BOND)=2788.437 E(ANGL)=2244.708 | | E(DIHE)=1436.655 E(IMPR)=201.500 E(VDW )=503.144 E(ELEC)=-17064.165 | | E(HARM)=0.000 E(CDIH)=19.239 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)=41.359 E(kin)=48.495 temperature=3.341 | | Etotal =62.058 grad(E)=0.199 E(BOND)=56.762 E(ANGL)=33.544 | | E(DIHE)=10.373 E(IMPR)=8.336 E(VDW )=31.555 E(ELEC)=78.550 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=2.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3015.593 E(kin)=7230.519 temperature=498.194 | | Etotal =-10246.112 grad(E)=35.674 E(BOND)=2749.024 E(ANGL)=2164.409 | | E(DIHE)=1455.097 E(IMPR)=194.598 E(VDW )=554.087 E(ELEC)=-17412.653 | | E(HARM)=0.000 E(CDIH)=19.456 E(NCS )=0.000 E(NOE )=29.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=586.924 E(kin)=77.765 temperature=5.358 | | Etotal =553.974 grad(E)=0.741 E(BOND)=91.849 E(ANGL)=100.388 | | E(DIHE)=17.527 E(IMPR)=15.240 E(VDW )=274.771 E(ELEC)=662.750 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2517.229 E(kin)=7306.144 temperature=503.405 | | Etotal =-9823.374 grad(E)=35.937 E(BOND)=2747.290 E(ANGL)=2214.263 | | E(DIHE)=1451.030 E(IMPR)=204.612 E(VDW )=389.362 E(ELEC)=-16878.737 | | E(HARM)=0.000 E(CDIH)=19.596 E(NCS )=0.000 E(NOE )=29.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.344 E(kin)=7258.182 temperature=500.100 | | Etotal =-9773.526 grad(E)=36.110 E(BOND)=2786.389 E(ANGL)=2216.643 | | E(DIHE)=1448.544 E(IMPR)=200.198 E(VDW )=418.428 E(ELEC)=-16891.454 | | E(HARM)=0.000 E(CDIH)=20.546 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)=32.633 E(kin)=46.725 temperature=3.219 | | Etotal =53.416 grad(E)=0.204 E(BOND)=60.941 E(ANGL)=42.033 | | E(DIHE)=8.953 E(IMPR)=9.778 E(VDW )=15.845 E(ELEC)=35.607 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=3.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-2977.112 E(kin)=7232.647 temperature=498.341 | | Etotal =-10209.759 grad(E)=35.708 E(BOND)=2751.898 E(ANGL)=2168.427 | | E(DIHE)=1454.593 E(IMPR)=195.029 E(VDW )=543.652 E(ELEC)=-17372.560 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=29.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=579.510 E(kin)=76.187 temperature=5.249 | | Etotal =547.136 grad(E)=0.723 E(BOND)=90.399 E(ANGL)=98.144 | | E(DIHE)=17.111 E(IMPR)=14.966 E(VDW )=266.491 E(ELEC)=651.795 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=6.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2634.368 E(kin)=7309.480 temperature=503.635 | | Etotal =-9943.848 grad(E)=35.450 E(BOND)=2747.304 E(ANGL)=2143.574 | | E(DIHE)=1442.173 E(IMPR)=216.291 E(VDW )=429.986 E(ELEC)=-16970.789 | | E(HARM)=0.000 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=36.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.442 E(kin)=7271.262 temperature=501.002 | | Etotal =-9838.704 grad(E)=36.001 E(BOND)=2762.033 E(ANGL)=2215.253 | | E(DIHE)=1447.142 E(IMPR)=207.909 E(VDW )=398.353 E(ELEC)=-16915.651 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=29.075 | | 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)=36.486 E(kin)=53.036 temperature=3.654 | | Etotal =64.601 grad(E)=0.338 E(BOND)=53.574 E(ANGL)=42.682 | | E(DIHE)=6.257 E(IMPR)=5.168 E(VDW )=20.407 E(ELEC)=66.884 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=2.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2947.850 E(kin)=7235.405 temperature=498.531 | | Etotal =-10183.255 grad(E)=35.729 E(BOND)=2752.622 E(ANGL)=2171.772 | | E(DIHE)=1454.061 E(IMPR)=195.949 E(VDW )=533.273 E(ELEC)=-17339.924 | | E(HARM)=0.000 E(CDIH)=19.372 E(NCS )=0.000 E(NOE )=29.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=568.393 E(kin)=75.430 temperature=5.197 | | Etotal =536.102 grad(E)=0.707 E(BOND)=88.319 E(ANGL)=96.019 | | E(DIHE)=16.684 E(IMPR)=14.862 E(VDW )=259.567 E(ELEC)=639.263 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=6.205 | | 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 605982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2597.235 E(kin)=7340.907 temperature=505.800 | | Etotal =-9938.141 grad(E)=35.221 E(BOND)=2721.994 E(ANGL)=2054.923 | | E(DIHE)=1474.106 E(IMPR)=205.414 E(VDW )=627.871 E(ELEC)=-17061.997 | | E(HARM)=0.000 E(CDIH)=18.399 E(NCS )=0.000 E(NOE )=21.149 | | 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)=-2576.172 E(kin)=7251.991 temperature=499.674 | | Etotal =-9828.163 grad(E)=35.987 E(BOND)=2758.187 E(ANGL)=2198.998 | | E(DIHE)=1456.136 E(IMPR)=211.544 E(VDW )=508.713 E(ELEC)=-17004.925 | | E(HARM)=0.000 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=27.743 | | 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)=27.648 E(kin)=63.840 temperature=4.399 | | Etotal =68.507 grad(E)=0.569 E(BOND)=47.511 E(ANGL)=66.671 | | E(DIHE)=11.892 E(IMPR)=8.361 E(VDW )=53.655 E(ELEC)=56.058 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=4.083 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-2923.072 E(kin)=7236.511 temperature=498.607 | | Etotal =-10159.582 grad(E)=35.746 E(BOND)=2752.993 E(ANGL)=2173.587 | | E(DIHE)=1454.199 E(IMPR)=196.988 E(VDW )=531.636 E(ELEC)=-17317.591 | | E(HARM)=0.000 E(CDIH)=19.110 E(NCS )=0.000 E(NOE )=29.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=556.937 E(kin)=74.828 temperature=5.156 | | Etotal =525.741 grad(E)=0.701 E(BOND)=86.212 E(ANGL)=94.591 | | E(DIHE)=16.416 E(IMPR)=15.032 E(VDW )=251.222 E(ELEC)=623.383 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=6.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2605.360 E(kin)=7294.984 temperature=502.636 | | Etotal =-9900.344 grad(E)=35.658 E(BOND)=2742.839 E(ANGL)=2121.754 | | E(DIHE)=1459.788 E(IMPR)=199.344 E(VDW )=534.575 E(ELEC)=-16997.507 | | E(HARM)=0.000 E(CDIH)=15.237 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)=-2573.891 E(kin)=7258.298 temperature=500.108 | | Etotal =-9832.189 grad(E)=35.959 E(BOND)=2747.483 E(ANGL)=2191.495 | | E(DIHE)=1463.819 E(IMPR)=206.834 E(VDW )=607.197 E(ELEC)=-17089.649 | | E(HARM)=0.000 E(CDIH)=17.205 E(NCS )=0.000 E(NOE )=23.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.732 E(kin)=59.407 temperature=4.093 | | Etotal =63.134 grad(E)=0.500 E(BOND)=61.773 E(ANGL)=57.019 | | E(DIHE)=13.571 E(IMPR)=4.888 E(VDW )=54.435 E(ELEC)=61.233 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2901.248 E(kin)=7237.872 temperature=498.701 | | Etotal =-10139.120 grad(E)=35.759 E(BOND)=2752.648 E(ANGL)=2174.706 | | E(DIHE)=1454.800 E(IMPR)=197.604 E(VDW )=536.359 E(ELEC)=-17303.344 | | E(HARM)=0.000 E(CDIH)=18.991 E(NCS )=0.000 E(NOE )=29.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=545.850 E(kin)=74.146 temperature=5.109 | | Etotal =515.420 grad(E)=0.692 E(BOND)=84.902 E(ANGL)=92.792 | | E(DIHE)=16.419 E(IMPR)=14.799 E(VDW )=244.311 E(ELEC)=606.298 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=6.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2499.172 E(kin)=7252.335 temperature=499.698 | | Etotal =-9751.507 grad(E)=36.318 E(BOND)=2716.585 E(ANGL)=2245.638 | | E(DIHE)=1444.686 E(IMPR)=217.539 E(VDW )=410.707 E(ELEC)=-16824.451 | | E(HARM)=0.000 E(CDIH)=16.174 E(NCS )=0.000 E(NOE )=21.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2552.291 E(kin)=7244.591 temperature=499.164 | | Etotal =-9796.882 grad(E)=35.902 E(BOND)=2748.839 E(ANGL)=2205.818 | | E(DIHE)=1450.120 E(IMPR)=210.604 E(VDW )=505.336 E(ELEC)=-16961.633 | | E(HARM)=0.000 E(CDIH)=17.630 E(NCS )=0.000 E(NOE )=26.403 | | 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)=40.182 E(kin)=48.227 temperature=3.323 | | Etotal =64.367 grad(E)=0.479 E(BOND)=53.732 E(ANGL)=60.844 | | E(DIHE)=6.539 E(IMPR)=6.731 E(VDW )=48.529 E(ELEC)=70.056 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=5.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2880.721 E(kin)=7238.267 temperature=498.728 | | Etotal =-10118.989 grad(E)=35.768 E(BOND)=2752.424 E(ANGL)=2176.536 | | E(DIHE)=1454.525 E(IMPR)=198.368 E(VDW )=534.534 E(ELEC)=-17283.244 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=28.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=535.969 E(kin)=72.894 temperature=5.023 | | Etotal =506.714 grad(E)=0.683 E(BOND)=83.396 E(ANGL)=91.516 | | E(DIHE)=16.045 E(IMPR)=14.770 E(VDW )=237.421 E(ELEC)=593.908 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=6.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2583.207 E(kin)=7234.430 temperature=498.464 | | Etotal =-9817.637 grad(E)=36.004 E(BOND)=2684.670 E(ANGL)=2281.290 | | E(DIHE)=1437.811 E(IMPR)=203.110 E(VDW )=471.625 E(ELEC)=-16954.649 | | E(HARM)=0.000 E(CDIH)=25.522 E(NCS )=0.000 E(NOE )=32.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2558.345 E(kin)=7266.680 temperature=500.686 | | Etotal =-9825.025 grad(E)=35.862 E(BOND)=2735.050 E(ANGL)=2222.807 | | E(DIHE)=1439.014 E(IMPR)=209.517 E(VDW )=456.767 E(ELEC)=-16939.162 | | E(HARM)=0.000 E(CDIH)=18.239 E(NCS )=0.000 E(NOE )=32.744 | | 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)=26.396 E(kin)=47.793 temperature=3.293 | | Etotal =51.317 grad(E)=0.375 E(BOND)=54.345 E(ANGL)=48.273 | | E(DIHE)=4.757 E(IMPR)=5.004 E(VDW )=18.785 E(ELEC)=60.086 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=10.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2862.811 E(kin)=7239.846 temperature=498.837 | | Etotal =-10102.657 grad(E)=35.773 E(BOND)=2751.459 E(ANGL)=2179.107 | | E(DIHE)=1453.663 E(IMPR)=198.988 E(VDW )=530.213 E(ELEC)=-17264.128 | | E(HARM)=0.000 E(CDIH)=18.873 E(NCS )=0.000 E(NOE )=29.167 | | 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 900 steps ----------------------- | E(kin)+E(total)=526.113 E(kin)=72.025 temperature=4.963 | | Etotal =497.167 grad(E)=0.670 E(BOND)=82.149 E(ANGL)=90.287 | | E(DIHE)=16.032 E(IMPR)=14.627 E(VDW )=231.460 E(ELEC)=582.704 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2519.404 E(kin)=7246.862 temperature=499.320 | | Etotal =-9766.266 grad(E)=36.008 E(BOND)=2715.535 E(ANGL)=2285.979 | | E(DIHE)=1465.679 E(IMPR)=218.695 E(VDW )=477.029 E(ELEC)=-16965.489 | | E(HARM)=0.000 E(CDIH)=19.245 E(NCS )=0.000 E(NOE )=17.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2555.561 E(kin)=7249.847 temperature=499.526 | | Etotal =-9805.407 grad(E)=35.837 E(BOND)=2725.639 E(ANGL)=2237.087 | | E(DIHE)=1444.027 E(IMPR)=217.474 E(VDW )=470.646 E(ELEC)=-16953.792 | | E(HARM)=0.000 E(CDIH)=23.601 E(NCS )=0.000 E(NOE )=29.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.153 E(kin)=34.949 temperature=2.408 | | Etotal =41.564 grad(E)=0.211 E(BOND)=56.147 E(ANGL)=34.438 | | E(DIHE)=7.928 E(IMPR)=8.182 E(VDW )=15.962 E(ELEC)=51.750 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=7.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2846.640 E(kin)=7240.372 temperature=498.873 | | Etotal =-10087.013 grad(E)=35.776 E(BOND)=2750.100 E(ANGL)=2182.158 | | E(DIHE)=1453.156 E(IMPR)=199.961 E(VDW )=527.078 E(ELEC)=-17247.795 | | E(HARM)=0.000 E(CDIH)=19.122 E(NCS )=0.000 E(NOE )=29.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=516.686 E(kin)=70.596 temperature=4.864 | | Etotal =488.531 grad(E)=0.654 E(BOND)=81.194 E(ANGL)=89.178 | | E(DIHE)=15.857 E(IMPR)=14.941 E(VDW )=225.709 E(ELEC)=571.503 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=6.522 | | 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 609900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2565.797 E(kin)=7283.403 temperature=501.838 | | Etotal =-9849.200 grad(E)=35.852 E(BOND)=2715.409 E(ANGL)=2261.741 | | E(DIHE)=1433.160 E(IMPR)=216.428 E(VDW )=458.603 E(ELEC)=-16984.776 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=34.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2525.253 E(kin)=7263.072 temperature=500.437 | | Etotal =-9788.325 grad(E)=35.822 E(BOND)=2741.634 E(ANGL)=2232.575 | | E(DIHE)=1453.739 E(IMPR)=220.412 E(VDW )=455.443 E(ELEC)=-16937.176 | | E(HARM)=0.000 E(CDIH)=19.516 E(NCS )=0.000 E(NOE )=25.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.191 E(kin)=38.263 temperature=2.636 | | Etotal =42.413 grad(E)=0.148 E(BOND)=49.670 E(ANGL)=40.611 | | E(DIHE)=9.027 E(IMPR)=8.386 E(VDW )=19.849 E(ELEC)=49.701 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=4.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2830.571 E(kin)=7241.507 temperature=498.951 | | Etotal =-10072.078 grad(E)=35.778 E(BOND)=2749.677 E(ANGL)=2184.679 | | E(DIHE)=1453.185 E(IMPR)=200.983 E(VDW )=523.496 E(ELEC)=-17232.264 | | E(HARM)=0.000 E(CDIH)=19.142 E(NCS )=0.000 E(NOE )=29.022 | | 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 1000 steps ----------------------- | E(kin)+E(total)=508.468 E(kin)=69.515 temperature=4.790 | | Etotal =480.684 grad(E)=0.638 E(BOND)=79.935 E(ANGL)=88.081 | | E(DIHE)=15.587 E(IMPR)=15.345 E(VDW )=220.592 E(ELEC)=561.241 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2577.729 E(kin)=7218.929 temperature=497.396 | | Etotal =-9796.658 grad(E)=36.053 E(BOND)=2749.734 E(ANGL)=2189.319 | | E(DIHE)=1465.334 E(IMPR)=218.960 E(VDW )=420.432 E(ELEC)=-16885.586 | | E(HARM)=0.000 E(CDIH)=19.072 E(NCS )=0.000 E(NOE )=26.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2578.770 E(kin)=7256.155 temperature=499.961 | | Etotal =-9834.925 grad(E)=35.736 E(BOND)=2738.878 E(ANGL)=2217.603 | | E(DIHE)=1451.849 E(IMPR)=210.621 E(VDW )=449.582 E(ELEC)=-16957.971 | | E(HARM)=0.000 E(CDIH)=18.710 E(NCS )=0.000 E(NOE )=35.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.403 E(kin)=38.490 temperature=2.652 | | Etotal =37.424 grad(E)=0.171 E(BOND)=52.910 E(ANGL)=50.333 | | E(DIHE)=10.615 E(IMPR)=8.118 E(VDW )=21.970 E(ELEC)=49.154 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=5.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2818.580 E(kin)=7242.205 temperature=499.000 | | Etotal =-10060.785 grad(E)=35.776 E(BOND)=2749.163 E(ANGL)=2186.247 | | E(DIHE)=1453.122 E(IMPR)=201.442 E(VDW )=519.977 E(ELEC)=-17219.202 | | E(HARM)=0.000 E(CDIH)=19.121 E(NCS )=0.000 E(NOE )=29.345 | | 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 1050 steps ----------------------- | E(kin)+E(total)=499.111 E(kin)=68.429 temperature=4.715 | | Etotal =471.881 grad(E)=0.624 E(BOND)=78.892 E(ANGL)=86.940 | | E(DIHE)=15.389 E(IMPR)=15.218 E(VDW )=215.904 E(ELEC)=550.926 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=6.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2639.137 E(kin)=7229.594 temperature=498.131 | | Etotal =-9868.731 grad(E)=35.872 E(BOND)=2649.367 E(ANGL)=2249.004 | | E(DIHE)=1432.174 E(IMPR)=214.674 E(VDW )=404.220 E(ELEC)=-16869.719 | | E(HARM)=0.000 E(CDIH)=22.192 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2591.711 E(kin)=7265.046 temperature=500.573 | | Etotal =-9856.757 grad(E)=35.757 E(BOND)=2734.702 E(ANGL)=2196.714 | | E(DIHE)=1447.878 E(IMPR)=219.335 E(VDW )=453.042 E(ELEC)=-16954.075 | | E(HARM)=0.000 E(CDIH)=19.956 E(NCS )=0.000 E(NOE )=25.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.504 E(kin)=51.471 temperature=3.546 | | Etotal =58.731 grad(E)=0.295 E(BOND)=49.404 E(ANGL)=49.857 | | E(DIHE)=15.038 E(IMPR)=7.086 E(VDW )=30.323 E(ELEC)=43.129 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=2.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2808.268 E(kin)=7243.243 temperature=499.071 | | Etotal =-10051.511 grad(E)=35.776 E(BOND)=2748.505 E(ANGL)=2186.723 | | E(DIHE)=1452.883 E(IMPR)=202.255 E(VDW )=516.934 E(ELEC)=-17207.151 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=29.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=489.963 E(kin)=67.917 temperature=4.680 | | Etotal =463.156 grad(E)=0.613 E(BOND)=77.853 E(ANGL)=85.632 | | E(DIHE)=15.412 E(IMPR)=15.403 E(VDW )=211.499 E(ELEC)=541.163 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=6.516 | | 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 611944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2604.377 E(kin)=7286.107 temperature=502.024 | | Etotal =-9890.484 grad(E)=35.726 E(BOND)=2731.658 E(ANGL)=2105.280 | | E(DIHE)=1461.923 E(IMPR)=218.786 E(VDW )=360.131 E(ELEC)=-16822.673 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=38.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.723 E(kin)=7254.404 temperature=499.840 | | Etotal =-9848.127 grad(E)=35.699 E(BOND)=2733.357 E(ANGL)=2189.174 | | E(DIHE)=1450.455 E(IMPR)=210.085 E(VDW )=451.643 E(ELEC)=-16929.262 | | E(HARM)=0.000 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=31.021 | | 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)=22.025 E(kin)=45.948 temperature=3.166 | | Etotal =47.911 grad(E)=0.318 E(BOND)=61.957 E(ANGL)=62.573 | | E(DIHE)=12.877 E(IMPR)=3.200 E(VDW )=32.809 E(ELEC)=48.280 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2798.940 E(kin)=7243.728 temperature=499.105 | | Etotal =-10042.668 grad(E)=35.772 E(BOND)=2747.847 E(ANGL)=2186.829 | | E(DIHE)=1452.778 E(IMPR)=202.596 E(VDW )=514.096 E(ELEC)=-17195.069 | | E(HARM)=0.000 E(CDIH)=18.996 E(NCS )=0.000 E(NOE )=29.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=481.209 E(kin)=67.150 temperature=4.627 | | Etotal =454.980 grad(E)=0.603 E(BOND)=77.291 E(ANGL)=84.761 | | E(DIHE)=15.319 E(IMPR)=15.163 E(VDW )=207.391 E(ELEC)=532.388 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=6.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2563.339 E(kin)=7318.577 temperature=504.262 | | Etotal =-9881.915 grad(E)=35.444 E(BOND)=2732.160 E(ANGL)=2034.698 | | E(DIHE)=1456.960 E(IMPR)=189.542 E(VDW )=469.341 E(ELEC)=-16810.297 | | E(HARM)=0.000 E(CDIH)=15.925 E(NCS )=0.000 E(NOE )=29.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.736 E(kin)=7251.161 temperature=499.617 | | Etotal =-9854.897 grad(E)=35.698 E(BOND)=2717.542 E(ANGL)=2178.907 | | E(DIHE)=1466.733 E(IMPR)=197.427 E(VDW )=422.372 E(ELEC)=-16886.353 | | E(HARM)=0.000 E(CDIH)=20.344 E(NCS )=0.000 E(NOE )=28.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.877 E(kin)=57.964 temperature=3.994 | | Etotal =68.484 grad(E)=0.357 E(BOND)=56.295 E(ANGL)=55.032 | | E(DIHE)=9.390 E(IMPR)=11.218 E(VDW )=40.161 E(ELEC)=57.084 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2790.807 E(kin)=7244.038 temperature=499.126 | | Etotal =-10034.845 grad(E)=35.769 E(BOND)=2746.584 E(ANGL)=2186.499 | | E(DIHE)=1453.359 E(IMPR)=202.381 E(VDW )=510.274 E(ELEC)=-17182.206 | | E(HARM)=0.000 E(CDIH)=19.052 E(NCS )=0.000 E(NOE )=29.212 | | 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 1200 steps ----------------------- | E(kin)+E(total)=472.759 E(kin)=66.809 temperature=4.603 | | Etotal =447.197 grad(E)=0.595 E(BOND)=76.771 E(ANGL)=83.748 | | E(DIHE)=15.373 E(IMPR)=15.055 E(VDW )=204.015 E(ELEC)=524.946 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=6.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2648.574 E(kin)=7240.611 temperature=498.890 | | Etotal =-9889.185 grad(E)=35.255 E(BOND)=2712.292 E(ANGL)=2215.316 | | E(DIHE)=1435.018 E(IMPR)=210.399 E(VDW )=470.437 E(ELEC)=-16979.275 | | E(HARM)=0.000 E(CDIH)=15.550 E(NCS )=0.000 E(NOE )=31.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.938 E(kin)=7264.718 temperature=500.551 | | Etotal =-9877.656 grad(E)=35.600 E(BOND)=2710.547 E(ANGL)=2176.244 | | E(DIHE)=1452.950 E(IMPR)=204.686 E(VDW )=469.872 E(ELEC)=-16941.934 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=33.224 | | 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)=27.557 E(kin)=47.814 temperature=3.294 | | Etotal =50.324 grad(E)=0.256 E(BOND)=50.989 E(ANGL)=48.837 | | E(DIHE)=8.212 E(IMPR)=7.650 E(VDW )=14.503 E(ELEC)=53.637 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=8.197 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2783.692 E(kin)=7244.865 temperature=499.183 | | Etotal =-10028.557 grad(E)=35.762 E(BOND)=2745.143 E(ANGL)=2186.089 | | E(DIHE)=1453.343 E(IMPR)=202.473 E(VDW )=508.658 E(ELEC)=-17172.595 | | E(HARM)=0.000 E(CDIH)=18.960 E(NCS )=0.000 E(NOE )=29.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=464.550 E(kin)=66.278 temperature=4.567 | | Etotal =439.358 grad(E)=0.586 E(BOND)=76.235 E(ANGL)=82.660 | | E(DIHE)=15.152 E(IMPR)=14.837 E(VDW )=200.070 E(ELEC)=516.602 | | E(HARM)=0.000 E(CDIH)=5.308 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 | ------------------------------------------------------------------------------- NBONDS: found 614442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2681.336 E(kin)=7272.258 temperature=501.070 | | Etotal =-9953.594 grad(E)=35.840 E(BOND)=2748.726 E(ANGL)=2161.360 | | E(DIHE)=1437.455 E(IMPR)=218.757 E(VDW )=467.513 E(ELEC)=-17041.303 | | E(HARM)=0.000 E(CDIH)=26.116 E(NCS )=0.000 E(NOE )=27.782 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2626.631 E(kin)=7264.290 temperature=500.521 | | Etotal =-9890.921 grad(E)=35.553 E(BOND)=2709.567 E(ANGL)=2179.760 | | E(DIHE)=1439.730 E(IMPR)=202.949 E(VDW )=422.305 E(ELEC)=-16892.884 | | E(HARM)=0.000 E(CDIH)=18.578 E(NCS )=0.000 E(NOE )=29.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.762 E(kin)=56.039 temperature=3.861 | | Etotal =61.503 grad(E)=0.281 E(BOND)=54.929 E(ANGL)=42.385 | | E(DIHE)=10.671 E(IMPR)=9.322 E(VDW )=22.544 E(ELEC)=66.343 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=4.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2777.651 E(kin)=7245.612 temperature=499.234 | | Etotal =-10023.263 grad(E)=35.754 E(BOND)=2743.774 E(ANGL)=2185.846 | | E(DIHE)=1452.819 E(IMPR)=202.491 E(VDW )=505.336 E(ELEC)=-17161.837 | | E(HARM)=0.000 E(CDIH)=18.945 E(NCS )=0.000 E(NOE )=29.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=456.557 E(kin)=66.020 temperature=4.549 | | Etotal =431.807 grad(E)=0.579 E(BOND)=75.836 E(ANGL)=81.489 | | E(DIHE)=15.231 E(IMPR)=14.664 E(VDW )=196.936 E(ELEC)=509.584 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2732.494 E(kin)=7327.098 temperature=504.849 | | Etotal =-10059.593 grad(E)=35.262 E(BOND)=2657.409 E(ANGL)=2164.406 | | E(DIHE)=1437.581 E(IMPR)=209.520 E(VDW )=475.335 E(ELEC)=-17051.648 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=32.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2741.220 E(kin)=7263.190 temperature=500.445 | | Etotal =-10004.410 grad(E)=35.385 E(BOND)=2692.955 E(ANGL)=2158.837 | | E(DIHE)=1452.032 E(IMPR)=215.432 E(VDW )=481.158 E(ELEC)=-17049.005 | | E(HARM)=0.000 E(CDIH)=18.966 E(NCS )=0.000 E(NOE )=25.214 | | 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)=16.453 E(kin)=41.530 temperature=2.861 | | Etotal =38.284 grad(E)=0.184 E(BOND)=47.839 E(ANGL)=47.620 | | E(DIHE)=8.974 E(IMPR)=3.122 E(VDW )=14.098 E(ELEC)=44.604 | | E(HARM)=0.000 E(CDIH)=6.367 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 1350 steps ----------------------------- | E(kin)+E(total)=-2776.302 E(kin)=7246.263 temperature=499.279 | | Etotal =-10022.565 grad(E)=35.741 E(BOND)=2741.892 E(ANGL)=2184.845 | | E(DIHE)=1452.790 E(IMPR)=202.970 E(VDW )=504.441 E(ELEC)=-17157.658 | | E(HARM)=0.000 E(CDIH)=18.946 E(NCS )=0.000 E(NOE )=29.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=448.086 E(kin)=65.361 temperature=4.503 | | Etotal =423.814 grad(E)=0.573 E(BOND)=75.598 E(ANGL)=80.651 | | E(DIHE)=15.047 E(IMPR)=14.608 E(VDW )=193.328 E(ELEC)=500.586 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=6.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2635.133 E(kin)=7214.636 temperature=497.100 | | Etotal =-9849.769 grad(E)=35.849 E(BOND)=2735.530 E(ANGL)=2207.951 | | E(DIHE)=1436.332 E(IMPR)=213.491 E(VDW )=512.236 E(ELEC)=-16997.147 | | E(HARM)=0.000 E(CDIH)=21.213 E(NCS )=0.000 E(NOE )=20.626 | | 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)=-2720.058 E(kin)=7242.095 temperature=498.992 | | Etotal =-9962.153 grad(E)=35.470 E(BOND)=2693.757 E(ANGL)=2172.544 | | E(DIHE)=1438.366 E(IMPR)=207.809 E(VDW )=482.585 E(ELEC)=-17005.894 | | E(HARM)=0.000 E(CDIH)=20.920 E(NCS )=0.000 E(NOE )=27.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.716 E(kin)=51.438 temperature=3.544 | | Etotal =80.900 grad(E)=0.250 E(BOND)=47.615 E(ANGL)=53.529 | | E(DIHE)=4.434 E(IMPR)=3.991 E(VDW )=13.533 E(ELEC)=45.395 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=6.288 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2774.293 E(kin)=7246.115 temperature=499.269 | | Etotal =-10020.408 grad(E)=35.731 E(BOND)=2740.173 E(ANGL)=2184.406 | | E(DIHE)=1452.275 E(IMPR)=203.143 E(VDW )=503.660 E(ELEC)=-17152.237 | | E(HARM)=0.000 E(CDIH)=19.017 E(NCS )=0.000 E(NOE )=29.156 | | 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 1400 steps ----------------------- | E(kin)+E(total)=440.276 E(kin)=64.920 temperature=4.473 | | Etotal =416.609 grad(E)=0.567 E(BOND)=75.311 E(ANGL)=79.873 | | E(DIHE)=15.039 E(IMPR)=14.393 E(VDW )=189.905 E(ELEC)=492.446 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2710.055 E(kin)=7255.016 temperature=499.882 | | Etotal =-9965.071 grad(E)=35.654 E(BOND)=2620.854 E(ANGL)=2214.414 | | E(DIHE)=1425.566 E(IMPR)=201.366 E(VDW )=458.195 E(ELEC)=-16923.265 | | E(HARM)=0.000 E(CDIH)=19.911 E(NCS )=0.000 E(NOE )=17.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.602 E(kin)=7267.675 temperature=500.754 | | Etotal =-9920.276 grad(E)=35.610 E(BOND)=2712.302 E(ANGL)=2162.172 | | E(DIHE)=1435.690 E(IMPR)=212.677 E(VDW )=461.400 E(ELEC)=-16949.486 | | E(HARM)=0.000 E(CDIH)=19.630 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.877 E(kin)=49.956 temperature=3.442 | | Etotal =54.139 grad(E)=0.241 E(BOND)=45.296 E(ANGL)=49.875 | | E(DIHE)=7.052 E(IMPR)=8.696 E(VDW )=24.820 E(ELEC)=55.190 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=4.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2770.097 E(kin)=7246.858 temperature=499.320 | | Etotal =-10016.955 grad(E)=35.727 E(BOND)=2739.212 E(ANGL)=2183.639 | | E(DIHE)=1451.703 E(IMPR)=203.472 E(VDW )=502.203 E(ELEC)=-17145.246 | | E(HARM)=0.000 E(CDIH)=19.038 E(NCS )=0.000 E(NOE )=29.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=433.207 E(kin)=64.582 temperature=4.450 | | Etotal =409.893 grad(E)=0.560 E(BOND)=74.651 E(ANGL)=79.133 | | E(DIHE)=15.141 E(IMPR)=14.340 E(VDW )=186.818 E(ELEC)=485.402 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=6.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2580.292 E(kin)=7217.211 temperature=497.277 | | Etotal =-9797.503 grad(E)=36.180 E(BOND)=2811.583 E(ANGL)=2139.174 | | E(DIHE)=1424.027 E(IMPR)=204.292 E(VDW )=477.115 E(ELEC)=-16889.084 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=21.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.903 E(kin)=7240.493 temperature=498.882 | | Etotal =-9902.396 grad(E)=35.630 E(BOND)=2714.065 E(ANGL)=2154.573 | | E(DIHE)=1430.132 E(IMPR)=206.176 E(VDW )=468.142 E(ELEC)=-16918.490 | | E(HARM)=0.000 E(CDIH)=16.624 E(NCS )=0.000 E(NOE )=26.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.251 E(kin)=59.549 temperature=4.103 | | Etotal =82.681 grad(E)=0.307 E(BOND)=61.727 E(ANGL)=44.480 | | E(DIHE)=5.695 E(IMPR)=4.472 E(VDW )=24.766 E(ELEC)=77.577 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2766.490 E(kin)=7246.646 temperature=499.306 | | Etotal =-10013.136 grad(E)=35.724 E(BOND)=2738.374 E(ANGL)=2182.670 | | E(DIHE)=1450.984 E(IMPR)=203.562 E(VDW )=501.068 E(ELEC)=-17137.688 | | E(HARM)=0.000 E(CDIH)=18.957 E(NCS )=0.000 E(NOE )=28.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=426.500 E(kin)=64.430 temperature=4.439 | | Etotal =403.811 grad(E)=0.553 E(BOND)=74.393 E(ANGL)=78.399 | | E(DIHE)=15.417 E(IMPR)=14.131 E(VDW )=183.835 E(ELEC)=479.185 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=6.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2553.289 E(kin)=7251.752 temperature=499.657 | | Etotal =-9805.041 grad(E)=35.913 E(BOND)=2758.185 E(ANGL)=2153.828 | | E(DIHE)=1451.715 E(IMPR)=207.479 E(VDW )=402.510 E(ELEC)=-16814.746 | | E(HARM)=0.000 E(CDIH)=17.341 E(NCS )=0.000 E(NOE )=18.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.265 E(kin)=7254.374 temperature=499.838 | | Etotal =-9839.639 grad(E)=35.749 E(BOND)=2717.374 E(ANGL)=2147.227 | | E(DIHE)=1439.508 E(IMPR)=209.574 E(VDW )=446.353 E(ELEC)=-16846.933 | | E(HARM)=0.000 E(CDIH)=19.744 E(NCS )=0.000 E(NOE )=27.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.535 E(kin)=52.440 temperature=3.613 | | Etotal =57.468 grad(E)=0.330 E(BOND)=59.493 E(ANGL)=36.730 | | E(DIHE)=10.250 E(IMPR)=2.999 E(VDW )=34.318 E(ELEC)=63.153 | | E(HARM)=0.000 E(CDIH)=4.925 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2760.644 E(kin)=7246.895 temperature=499.323 | | Etotal =-10007.539 grad(E)=35.724 E(BOND)=2737.696 E(ANGL)=2181.527 | | E(DIHE)=1450.614 E(IMPR)=203.756 E(VDW )=499.303 E(ELEC)=-17128.308 | | E(HARM)=0.000 E(CDIH)=18.983 E(NCS )=0.000 E(NOE )=28.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=420.810 E(kin)=64.093 temperature=4.416 | | Etotal =398.559 grad(E)=0.548 E(BOND)=74.052 E(ANGL)=77.659 | | E(DIHE)=15.412 E(IMPR)=13.952 E(VDW )=181.209 E(ELEC)=474.320 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=6.516 | | 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 616757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2600.171 E(kin)=7110.356 temperature=489.915 | | Etotal =-9710.526 grad(E)=36.236 E(BOND)=2874.389 E(ANGL)=2197.548 | | E(DIHE)=1431.891 E(IMPR)=214.962 E(VDW )=381.062 E(ELEC)=-16861.451 | | E(HARM)=0.000 E(CDIH)=21.673 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2611.272 E(kin)=7259.084 temperature=500.163 | | Etotal =-9870.356 grad(E)=35.730 E(BOND)=2726.022 E(ANGL)=2164.751 | | E(DIHE)=1426.000 E(IMPR)=212.957 E(VDW )=411.886 E(ELEC)=-16858.541 | | E(HARM)=0.000 E(CDIH)=17.969 E(NCS )=0.000 E(NOE )=28.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.768 E(kin)=57.901 temperature=3.989 | | Etotal =56.171 grad(E)=0.243 E(BOND)=60.609 E(ANGL)=37.258 | | E(DIHE)=11.277 E(IMPR)=6.138 E(VDW )=38.481 E(ELEC)=68.819 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=4.873 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2755.976 E(kin)=7247.276 temperature=499.349 | | Etotal =-10003.252 grad(E)=35.725 E(BOND)=2737.331 E(ANGL)=2181.003 | | E(DIHE)=1449.845 E(IMPR)=204.044 E(VDW )=496.571 E(ELEC)=-17119.878 | | E(HARM)=0.000 E(CDIH)=18.951 E(NCS )=0.000 E(NOE )=28.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=415.020 E(kin)=63.944 temperature=4.406 | | Etotal =393.133 grad(E)=0.541 E(BOND)=73.697 E(ANGL)=76.775 | | E(DIHE)=15.888 E(IMPR)=13.868 E(VDW )=179.132 E(ELEC)=469.361 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=6.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2568.119 E(kin)=7250.096 temperature=499.543 | | Etotal =-9818.215 grad(E)=35.452 E(BOND)=2744.328 E(ANGL)=2175.179 | | E(DIHE)=1459.412 E(IMPR)=196.343 E(VDW )=397.344 E(ELEC)=-16851.404 | | E(HARM)=0.000 E(CDIH)=18.741 E(NCS )=0.000 E(NOE )=41.842 | | 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)=-2563.137 E(kin)=7255.021 temperature=499.883 | | Etotal =-9818.158 grad(E)=35.731 E(BOND)=2703.785 E(ANGL)=2156.830 | | E(DIHE)=1435.666 E(IMPR)=205.931 E(VDW )=394.200 E(ELEC)=-16764.169 | | E(HARM)=0.000 E(CDIH)=21.121 E(NCS )=0.000 E(NOE )=28.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.687 E(kin)=46.078 temperature=3.175 | | Etotal =50.277 grad(E)=0.384 E(BOND)=49.766 E(ANGL)=45.678 | | E(DIHE)=12.773 E(IMPR)=8.239 E(VDW )=14.736 E(ELEC)=45.882 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=5.850 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2750.133 E(kin)=7247.511 temperature=499.365 | | Etotal =-9997.644 grad(E)=35.725 E(BOND)=2736.315 E(ANGL)=2180.270 | | E(DIHE)=1449.415 E(IMPR)=204.101 E(VDW )=493.469 E(ELEC)=-17109.099 | | E(HARM)=0.000 E(CDIH)=19.017 E(NCS )=0.000 E(NOE )=28.869 | | 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 1650 steps ----------------------- | E(kin)+E(total)=410.033 E(kin)=63.490 temperature=4.375 | | Etotal =388.527 grad(E)=0.537 E(BOND)=73.313 E(ANGL)=76.132 | | E(DIHE)=15.988 E(IMPR)=13.735 E(VDW )=177.286 E(ELEC)=466.268 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=6.454 | | 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 617916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2500.271 E(kin)=7276.745 temperature=501.379 | | Etotal =-9777.016 grad(E)=35.417 E(BOND)=2720.109 E(ANGL)=2254.586 | | E(DIHE)=1432.805 E(IMPR)=214.763 E(VDW )=386.932 E(ELEC)=-16837.881 | | E(HARM)=0.000 E(CDIH)=26.300 E(NCS )=0.000 E(NOE )=25.370 | | 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)=-2545.872 E(kin)=7249.247 temperature=499.485 | | Etotal =-9795.118 grad(E)=35.747 E(BOND)=2710.968 E(ANGL)=2180.532 | | E(DIHE)=1442.277 E(IMPR)=211.999 E(VDW )=438.414 E(ELEC)=-16827.944 | | E(HARM)=0.000 E(CDIH)=21.008 E(NCS )=0.000 E(NOE )=27.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.321 E(kin)=44.363 temperature=3.057 | | Etotal =47.594 grad(E)=0.227 E(BOND)=48.357 E(ANGL)=38.631 | | E(DIHE)=6.482 E(IMPR)=6.537 E(VDW )=34.726 E(ELEC)=43.547 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2744.125 E(kin)=7247.562 temperature=499.369 | | Etotal =-9991.687 grad(E)=35.725 E(BOND)=2735.569 E(ANGL)=2180.278 | | E(DIHE)=1449.205 E(IMPR)=204.333 E(VDW )=491.850 E(ELEC)=-17100.830 | | E(HARM)=0.000 E(CDIH)=19.075 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 1700 steps ----------------------- | E(kin)+E(total)=405.443 E(kin)=63.011 temperature=4.342 | | Etotal =384.384 grad(E)=0.530 E(BOND)=72.828 E(ANGL)=75.296 | | E(DIHE)=15.836 E(IMPR)=13.643 E(VDW )=175.008 E(ELEC)=461.870 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=6.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2578.650 E(kin)=7288.509 temperature=502.190 | | Etotal =-9867.159 grad(E)=35.512 E(BOND)=2697.632 E(ANGL)=2138.672 | | E(DIHE)=1416.590 E(IMPR)=221.600 E(VDW )=363.058 E(ELEC)=-16753.003 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=27.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2514.363 E(kin)=7267.480 temperature=500.741 | | Etotal =-9781.842 grad(E)=35.764 E(BOND)=2700.734 E(ANGL)=2170.299 | | E(DIHE)=1428.031 E(IMPR)=211.238 E(VDW )=379.170 E(ELEC)=-16719.056 | | E(HARM)=0.000 E(CDIH)=19.947 E(NCS )=0.000 E(NOE )=27.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.440 E(kin)=46.100 temperature=3.176 | | Etotal =52.626 grad(E)=0.245 E(BOND)=45.708 E(ANGL)=40.271 | | E(DIHE)=6.091 E(IMPR)=6.970 E(VDW )=34.130 E(ELEC)=52.045 | | E(HARM)=0.000 E(CDIH)=5.386 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2737.561 E(kin)=7248.131 temperature=499.408 | | Etotal =-9985.691 grad(E)=35.727 E(BOND)=2734.574 E(ANGL)=2179.993 | | E(DIHE)=1448.600 E(IMPR)=204.530 E(VDW )=488.630 E(ELEC)=-17089.922 | | E(HARM)=0.000 E(CDIH)=19.100 E(NCS )=0.000 E(NOE )=28.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=401.453 E(kin)=62.679 temperature=4.319 | | Etotal =380.566 grad(E)=0.524 E(BOND)=72.427 E(ANGL)=74.543 | | E(DIHE)=16.035 E(IMPR)=13.547 E(VDW )=173.604 E(ELEC)=459.730 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2579.899 E(kin)=7268.149 temperature=500.787 | | Etotal =-9848.048 grad(E)=35.367 E(BOND)=2680.845 E(ANGL)=2185.037 | | E(DIHE)=1435.495 E(IMPR)=200.042 E(VDW )=503.324 E(ELEC)=-16902.813 | | E(HARM)=0.000 E(CDIH)=19.473 E(NCS )=0.000 E(NOE )=30.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.270 E(kin)=7255.927 temperature=499.945 | | Etotal =-9803.197 grad(E)=35.688 E(BOND)=2711.292 E(ANGL)=2158.319 | | E(DIHE)=1427.368 E(IMPR)=216.428 E(VDW )=425.726 E(ELEC)=-16789.800 | | E(HARM)=0.000 E(CDIH)=21.155 E(NCS )=0.000 E(NOE )=26.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.133 E(kin)=44.028 temperature=3.034 | | Etotal =50.487 grad(E)=0.227 E(BOND)=51.467 E(ANGL)=40.058 | | E(DIHE)=5.736 E(IMPR)=8.857 E(VDW )=78.314 E(ELEC)=79.873 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2732.275 E(kin)=7248.347 temperature=499.423 | | Etotal =-9980.622 grad(E)=35.725 E(BOND)=2733.927 E(ANGL)=2179.391 | | E(DIHE)=1448.010 E(IMPR)=204.861 E(VDW )=486.883 E(ELEC)=-17081.585 | | E(HARM)=0.000 E(CDIH)=19.157 E(NCS )=0.000 E(NOE )=28.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=397.105 E(kin)=62.250 temperature=4.289 | | Etotal =376.534 grad(E)=0.518 E(BOND)=72.029 E(ANGL)=73.889 | | E(DIHE)=16.220 E(IMPR)=13.581 E(VDW )=171.984 E(ELEC)=456.169 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=6.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2620.311 E(kin)=7243.732 temperature=499.105 | | Etotal =-9864.043 grad(E)=35.703 E(BOND)=2686.295 E(ANGL)=2129.191 | | E(DIHE)=1441.942 E(IMPR)=200.662 E(VDW )=450.112 E(ELEC)=-16823.888 | | E(HARM)=0.000 E(CDIH)=24.124 E(NCS )=0.000 E(NOE )=27.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2610.723 E(kin)=7261.904 temperature=500.357 | | Etotal =-9872.627 grad(E)=35.580 E(BOND)=2699.087 E(ANGL)=2148.484 | | E(DIHE)=1437.823 E(IMPR)=206.506 E(VDW )=481.739 E(ELEC)=-16899.346 | | E(HARM)=0.000 E(CDIH)=22.056 E(NCS )=0.000 E(NOE )=31.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.039 E(kin)=47.845 temperature=3.297 | | Etotal =59.511 grad(E)=0.194 E(BOND)=42.986 E(ANGL)=53.944 | | E(DIHE)=8.213 E(IMPR)=4.294 E(VDW )=28.557 E(ELEC)=48.742 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=6.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2728.989 E(kin)=7248.714 temperature=499.448 | | Etotal =-9977.703 grad(E)=35.722 E(BOND)=2732.986 E(ANGL)=2178.556 | | E(DIHE)=1447.735 E(IMPR)=204.905 E(VDW )=486.744 E(ELEC)=-17076.660 | | E(HARM)=0.000 E(CDIH)=19.236 E(NCS )=0.000 E(NOE )=28.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=392.262 E(kin)=61.944 temperature=4.268 | | Etotal =371.952 grad(E)=0.513 E(BOND)=71.623 E(ANGL)=73.592 | | E(DIHE)=16.140 E(IMPR)=13.417 E(VDW )=169.711 E(ELEC)=451.003 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=6.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2644.762 E(kin)=7224.541 temperature=497.782 | | Etotal =-9869.302 grad(E)=35.785 E(BOND)=2702.662 E(ANGL)=2121.748 | | E(DIHE)=1443.317 E(IMPR)=206.860 E(VDW )=382.232 E(ELEC)=-16767.829 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=23.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2664.494 E(kin)=7260.266 temperature=500.244 | | Etotal =-9924.761 grad(E)=35.569 E(BOND)=2694.393 E(ANGL)=2121.563 | | E(DIHE)=1446.669 E(IMPR)=194.658 E(VDW )=408.609 E(ELEC)=-16841.477 | | E(HARM)=0.000 E(CDIH)=20.872 E(NCS )=0.000 E(NOE )=29.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.648 E(kin)=44.303 temperature=3.053 | | Etotal =42.421 grad(E)=0.264 E(BOND)=46.436 E(ANGL)=41.157 | | E(DIHE)=8.655 E(IMPR)=6.884 E(VDW )=36.077 E(ELEC)=41.191 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2727.292 E(kin)=7249.018 temperature=499.469 | | Etotal =-9976.310 grad(E)=35.718 E(BOND)=2731.970 E(ANGL)=2177.056 | | E(DIHE)=1447.707 E(IMPR)=204.636 E(VDW )=484.688 E(ELEC)=-17070.471 | | E(HARM)=0.000 E(CDIH)=19.279 E(NCS )=0.000 E(NOE )=28.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=387.213 E(kin)=61.572 temperature=4.242 | | Etotal =367.188 grad(E)=0.508 E(BOND)=71.343 E(ANGL)=73.492 | | E(DIHE)=15.989 E(IMPR)=13.387 E(VDW )=168.032 E(ELEC)=446.669 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=6.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2539.120 E(kin)=7238.497 temperature=498.744 | | Etotal =-9777.617 grad(E)=35.730 E(BOND)=2705.200 E(ANGL)=2155.637 | | E(DIHE)=1445.124 E(IMPR)=200.108 E(VDW )=317.174 E(ELEC)=-16638.780 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=23.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.758 E(kin)=7243.862 temperature=499.114 | | Etotal =-9824.620 grad(E)=35.698 E(BOND)=2707.342 E(ANGL)=2156.365 | | E(DIHE)=1448.751 E(IMPR)=205.928 E(VDW )=358.686 E(ELEC)=-16747.862 | | E(HARM)=0.000 E(CDIH)=18.065 E(NCS )=0.000 E(NOE )=28.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.045 E(kin)=32.825 temperature=2.262 | | Etotal =40.731 grad(E)=0.186 E(BOND)=33.431 E(ANGL)=34.165 | | E(DIHE)=5.109 E(IMPR)=4.061 E(VDW )=37.205 E(ELEC)=77.133 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=3.945 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2723.535 E(kin)=7248.886 temperature=499.460 | | Etotal =-9972.421 grad(E)=35.717 E(BOND)=2731.339 E(ANGL)=2176.525 | | E(DIHE)=1447.734 E(IMPR)=204.669 E(VDW )=481.457 E(ELEC)=-17062.199 | | E(HARM)=0.000 E(CDIH)=19.248 E(NCS )=0.000 E(NOE )=28.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=382.952 E(kin)=61.010 temperature=4.204 | | Etotal =363.301 grad(E)=0.503 E(BOND)=70.732 E(ANGL)=72.823 | | E(DIHE)=15.805 E(IMPR)=13.232 E(VDW )=167.161 E(ELEC)=444.016 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=6.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2403.414 E(kin)=7248.559 temperature=499.437 | | Etotal =-9651.973 grad(E)=35.743 E(BOND)=2742.009 E(ANGL)=2156.393 | | E(DIHE)=1443.576 E(IMPR)=214.015 E(VDW )=398.683 E(ELEC)=-16656.189 | | E(HARM)=0.000 E(CDIH)=20.256 E(NCS )=0.000 E(NOE )=29.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2516.713 E(kin)=7238.960 temperature=498.776 | | Etotal =-9755.673 grad(E)=35.764 E(BOND)=2720.602 E(ANGL)=2147.777 | | E(DIHE)=1436.157 E(IMPR)=213.750 E(VDW )=344.385 E(ELEC)=-16661.876 | | E(HARM)=0.000 E(CDIH)=17.124 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)=38.347 E(kin)=46.040 temperature=3.172 | | Etotal =70.627 grad(E)=0.248 E(BOND)=36.436 E(ANGL)=28.168 | | E(DIHE)=4.588 E(IMPR)=4.722 E(VDW )=42.842 E(ELEC)=36.949 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=2.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2718.364 E(kin)=7248.637 temperature=499.443 | | Etotal =-9967.002 grad(E)=35.718 E(BOND)=2731.070 E(ANGL)=2175.806 | | E(DIHE)=1447.444 E(IMPR)=204.896 E(VDW )=478.030 E(ELEC)=-17052.191 | | E(HARM)=0.000 E(CDIH)=19.195 E(NCS )=0.000 E(NOE )=28.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=379.559 E(kin)=60.700 temperature=4.182 | | Etotal =360.496 grad(E)=0.498 E(BOND)=70.100 E(ANGL)=72.184 | | E(DIHE)=15.727 E(IMPR)=13.164 E(VDW )=166.578 E(ELEC)=442.902 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=6.248 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.06302 -0.02063 -0.01934 ang. mom. [amu A/ps] : 103942.88357 116309.87619 215499.29023 kin. ener. [Kcal/mol] : 1.38807 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/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 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 617472 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)=37.634 E(kin)=7296.577 temperature=502.746 | | Etotal =-7258.943 grad(E)=46.133 E(BOND)=4029.500 E(ANGL)=2213.941 | | E(DIHE)=2405.960 E(IMPR)=299.621 E(VDW )=398.683 E(ELEC)=-16656.189 | | E(HARM)=0.000 E(CDIH)=20.256 E(NCS )=0.000 E(NOE )=29.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1440.364 E(kin)=7263.949 temperature=500.498 | | Etotal =-8704.313 grad(E)=39.293 E(BOND)=2861.992 E(ANGL)=2098.254 | | E(DIHE)=2305.442 E(IMPR)=273.969 E(VDW )=320.378 E(ELEC)=-16628.119 | | E(HARM)=0.000 E(CDIH)=20.774 E(NCS )=0.000 E(NOE )=42.997 | | 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)=-1071.765 E(kin)=7426.169 temperature=511.675 | | Etotal =-8497.934 grad(E)=39.965 E(BOND)=2892.818 E(ANGL)=2129.260 | | E(DIHE)=2329.434 E(IMPR)=270.139 E(VDW )=341.524 E(ELEC)=-16512.684 | | E(HARM)=0.000 E(CDIH)=20.836 E(NCS )=0.000 E(NOE )=30.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=332.619 E(kin)=247.497 temperature=17.053 | | Etotal =214.156 grad(E)=1.257 E(BOND)=146.453 E(ANGL)=49.627 | | E(DIHE)=29.833 E(IMPR)=12.345 E(VDW )=61.929 E(ELEC)=56.271 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=9.147 | | 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 617722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1345.213 E(kin)=7212.667 temperature=496.964 | | Etotal =-8557.880 grad(E)=39.793 E(BOND)=2862.678 E(ANGL)=2112.462 | | E(DIHE)=2288.618 E(IMPR)=268.615 E(VDW )=346.650 E(ELEC)=-16488.713 | | E(HARM)=0.000 E(CDIH)=23.681 E(NCS )=0.000 E(NOE )=28.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1419.014 E(kin)=7246.425 temperature=499.290 | | Etotal =-8665.439 grad(E)=39.314 E(BOND)=2799.732 E(ANGL)=2101.487 | | E(DIHE)=2296.398 E(IMPR)=263.616 E(VDW )=413.240 E(ELEC)=-16591.252 | | E(HARM)=0.000 E(CDIH)=20.848 E(NCS )=0.000 E(NOE )=30.491 | | 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)=49.347 E(kin)=77.491 temperature=5.339 | | Etotal =89.478 grad(E)=0.252 E(BOND)=70.198 E(ANGL)=40.997 | | E(DIHE)=7.735 E(IMPR)=8.946 E(VDW )=32.423 E(ELEC)=63.478 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=8.901 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1245.390 E(kin)=7336.297 temperature=505.483 | | Etotal =-8581.686 grad(E)=39.639 E(BOND)=2846.275 E(ANGL)=2115.374 | | E(DIHE)=2312.916 E(IMPR)=266.877 E(VDW )=377.382 E(ELEC)=-16551.968 | | E(HARM)=0.000 E(CDIH)=20.842 E(NCS )=0.000 E(NOE )=30.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=294.416 E(kin)=204.222 temperature=14.071 | | Etotal =184.252 grad(E)=0.963 E(BOND)=123.913 E(ANGL)=47.588 | | E(DIHE)=27.345 E(IMPR)=11.263 E(VDW )=61.066 E(ELEC)=71.702 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=9.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1405.717 E(kin)=7358.972 temperature=507.045 | | Etotal =-8764.689 grad(E)=39.163 E(BOND)=2690.562 E(ANGL)=2056.848 | | E(DIHE)=2296.429 E(IMPR)=258.352 E(VDW )=391.253 E(ELEC)=-16507.969 | | E(HARM)=0.000 E(CDIH)=22.134 E(NCS )=0.000 E(NOE )=27.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1404.057 E(kin)=7267.957 temperature=500.774 | | Etotal =-8672.014 grad(E)=39.218 E(BOND)=2781.064 E(ANGL)=2096.334 | | E(DIHE)=2294.163 E(IMPR)=257.131 E(VDW )=386.581 E(ELEC)=-16540.627 | | E(HARM)=0.000 E(CDIH)=24.077 E(NCS )=0.000 E(NOE )=29.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.224 E(kin)=72.323 temperature=4.983 | | Etotal =69.865 grad(E)=0.342 E(BOND)=59.179 E(ANGL)=24.699 | | E(DIHE)=7.331 E(IMPR)=6.317 E(VDW )=16.105 E(ELEC)=31.432 | | E(HARM)=0.000 E(CDIH)=5.840 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1298.279 E(kin)=7313.517 temperature=503.913 | | Etotal =-8611.795 grad(E)=39.499 E(BOND)=2824.538 E(ANGL)=2109.027 | | E(DIHE)=2306.665 E(IMPR)=263.629 E(VDW )=380.448 E(ELEC)=-16548.188 | | E(HARM)=0.000 E(CDIH)=21.920 E(NCS )=0.000 E(NOE )=30.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.178 E(kin)=174.888 temperature=12.050 | | Etotal =161.471 grad(E)=0.835 E(BOND)=111.124 E(ANGL)=42.352 | | E(DIHE)=24.384 E(IMPR)=10.908 E(VDW )=50.905 E(ELEC)=61.525 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=7.683 | | 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 617487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1461.475 E(kin)=7196.187 temperature=495.829 | | Etotal =-8657.662 grad(E)=39.087 E(BOND)=2781.302 E(ANGL)=2092.325 | | E(DIHE)=2283.974 E(IMPR)=255.625 E(VDW )=408.244 E(ELEC)=-16545.210 | | E(HARM)=0.000 E(CDIH)=31.161 E(NCS )=0.000 E(NOE )=34.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1458.757 E(kin)=7259.641 temperature=500.201 | | Etotal =-8718.398 grad(E)=39.011 E(BOND)=2763.102 E(ANGL)=2087.475 | | E(DIHE)=2285.437 E(IMPR)=248.396 E(VDW )=397.044 E(ELEC)=-16558.703 | | E(HARM)=0.000 E(CDIH)=23.510 E(NCS )=0.000 E(NOE )=35.341 | | 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)=18.815 E(kin)=56.226 temperature=3.874 | | Etotal =54.246 grad(E)=0.228 E(BOND)=44.408 E(ANGL)=34.171 | | E(DIHE)=7.660 E(IMPR)=7.210 E(VDW )=20.397 E(ELEC)=36.028 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1338.398 E(kin)=7300.048 temperature=502.985 | | Etotal =-8638.446 grad(E)=39.377 E(BOND)=2809.179 E(ANGL)=2103.639 | | E(DIHE)=2301.358 E(IMPR)=259.820 E(VDW )=384.597 E(ELEC)=-16550.817 | | E(HARM)=0.000 E(CDIH)=22.318 E(NCS )=0.000 E(NOE )=31.459 | | 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 200 steps ----------------------- | E(kin)+E(total)=229.374 E(kin)=155.801 temperature=10.735 | | Etotal =149.736 grad(E)=0.762 E(BOND)=102.285 E(ANGL)=41.524 | | E(DIHE)=23.347 E(IMPR)=12.072 E(VDW )=45.816 E(ELEC)=56.429 | | E(HARM)=0.000 E(CDIH)=5.695 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.03719 -0.03987 0.02997 ang. mom. [amu A/ps] : 14616.82015 194393.10473 177051.27077 kin. ener. [Kcal/mol] : 1.12618 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1677.255 E(kin)=6884.598 temperature=474.360 | | Etotal =-8561.853 grad(E)=38.311 E(BOND)=2714.212 E(ANGL)=2152.973 | | E(DIHE)=2283.974 E(IMPR)=357.875 E(VDW )=408.244 E(ELEC)=-16545.210 | | E(HARM)=0.000 E(CDIH)=31.161 E(NCS )=0.000 E(NOE )=34.917 | | 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 616620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2224.584 E(kin)=6863.845 temperature=472.930 | | Etotal =-9088.429 grad(E)=36.420 E(BOND)=2421.076 E(ANGL)=1972.080 | | E(DIHE)=2266.497 E(IMPR)=303.939 E(VDW )=365.861 E(ELEC)=-16466.008 | | E(HARM)=0.000 E(CDIH)=17.145 E(NCS )=0.000 E(NOE )=30.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2101.447 E(kin)=6958.093 temperature=479.424 | | Etotal =-9059.539 grad(E)=36.225 E(BOND)=2447.290 E(ANGL)=1986.433 | | E(DIHE)=2268.827 E(IMPR)=305.183 E(VDW )=401.462 E(ELEC)=-16526.262 | | E(HARM)=0.000 E(CDIH)=20.036 E(NCS )=0.000 E(NOE )=37.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.145 E(kin)=96.678 temperature=6.661 | | Etotal =74.270 grad(E)=0.364 E(BOND)=55.207 E(ANGL)=50.611 | | E(DIHE)=12.826 E(IMPR)=14.719 E(VDW )=36.964 E(ELEC)=52.133 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2138.737 E(kin)=6843.568 temperature=471.533 | | Etotal =-8982.305 grad(E)=36.570 E(BOND)=2470.352 E(ANGL)=2035.552 | | E(DIHE)=2287.194 E(IMPR)=302.597 E(VDW )=388.251 E(ELEC)=-16518.375 | | E(HARM)=0.000 E(CDIH)=21.107 E(NCS )=0.000 E(NOE )=31.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.521 E(kin)=6883.246 temperature=474.267 | | Etotal =-9062.767 grad(E)=36.150 E(BOND)=2441.088 E(ANGL)=1974.766 | | E(DIHE)=2277.081 E(IMPR)=302.520 E(VDW )=340.570 E(ELEC)=-16445.795 | | E(HARM)=0.000 E(CDIH)=20.941 E(NCS )=0.000 E(NOE )=26.062 | | 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)=47.680 E(kin)=53.839 temperature=3.710 | | Etotal =69.370 grad(E)=0.353 E(BOND)=53.304 E(ANGL)=33.742 | | E(DIHE)=7.878 E(IMPR)=9.805 E(VDW )=22.818 E(ELEC)=37.822 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2140.484 E(kin)=6920.669 temperature=476.845 | | Etotal =-9061.153 grad(E)=36.187 E(BOND)=2444.189 E(ANGL)=1980.600 | | E(DIHE)=2272.954 E(IMPR)=303.852 E(VDW )=371.016 E(ELEC)=-16486.028 | | E(HARM)=0.000 E(CDIH)=20.488 E(NCS )=0.000 E(NOE )=31.776 | | 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 100 steps ----------------------- | E(kin)+E(total)=105.496 E(kin)=86.736 temperature=5.976 | | Etotal =71.880 grad(E)=0.360 E(BOND)=54.352 E(ANGL)=43.405 | | E(DIHE)=11.416 E(IMPR)=12.576 E(VDW )=43.249 E(ELEC)=60.769 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=7.928 | | 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 615104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2134.534 E(kin)=6891.598 temperature=474.842 | | Etotal =-9026.132 grad(E)=36.207 E(BOND)=2414.118 E(ANGL)=1936.206 | | E(DIHE)=2293.332 E(IMPR)=262.683 E(VDW )=204.957 E(ELEC)=-16204.055 | | E(HARM)=0.000 E(CDIH)=29.729 E(NCS )=0.000 E(NOE )=36.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2123.269 E(kin)=6894.220 temperature=475.023 | | Etotal =-9017.489 grad(E)=36.161 E(BOND)=2426.049 E(ANGL)=1960.138 | | E(DIHE)=2279.363 E(IMPR)=293.652 E(VDW )=294.991 E(ELEC)=-16329.415 | | E(HARM)=0.000 E(CDIH)=22.102 E(NCS )=0.000 E(NOE )=35.631 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.118 E(kin)=48.118 temperature=3.315 | | Etotal =52.963 grad(E)=0.304 E(BOND)=44.481 E(ANGL)=42.007 | | E(DIHE)=10.726 E(IMPR)=14.690 E(VDW )=56.017 E(ELEC)=99.993 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=3.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2134.745 E(kin)=6911.853 temperature=476.238 | | Etotal =-9046.598 grad(E)=36.179 E(BOND)=2438.142 E(ANGL)=1973.779 | | E(DIHE)=2275.090 E(IMPR)=300.452 E(VDW )=345.675 E(ELEC)=-16433.824 | | E(HARM)=0.000 E(CDIH)=21.026 E(NCS )=0.000 E(NOE )=33.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=87.924 E(kin)=77.089 temperature=5.312 | | Etotal =69.305 grad(E)=0.343 E(BOND)=51.982 E(ANGL)=44.014 | | E(DIHE)=11.591 E(IMPR)=14.159 E(VDW )=59.811 E(ELEC)=106.044 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=6.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1996.256 E(kin)=6839.926 temperature=471.282 | | Etotal =-8836.183 grad(E)=36.530 E(BOND)=2501.029 E(ANGL)=2011.253 | | E(DIHE)=2281.784 E(IMPR)=281.927 E(VDW )=384.636 E(ELEC)=-16342.346 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=28.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2029.471 E(kin)=6876.575 temperature=473.807 | | Etotal =-8906.046 grad(E)=36.237 E(BOND)=2429.293 E(ANGL)=1955.325 | | E(DIHE)=2294.803 E(IMPR)=286.540 E(VDW )=255.725 E(ELEC)=-16177.038 | | E(HARM)=0.000 E(CDIH)=17.649 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.592 E(kin)=44.302 temperature=3.052 | | Etotal =51.717 grad(E)=0.280 E(BOND)=37.403 E(ANGL)=36.383 | | E(DIHE)=8.551 E(IMPR)=9.872 E(VDW )=57.035 E(ELEC)=60.269 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=4.381 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2108.427 E(kin)=6903.033 temperature=475.630 | | Etotal =-9011.460 grad(E)=36.193 E(BOND)=2435.930 E(ANGL)=1969.166 | | E(DIHE)=2280.018 E(IMPR)=296.974 E(VDW )=323.187 E(ELEC)=-16369.627 | | E(HARM)=0.000 E(CDIH)=20.182 E(NCS )=0.000 E(NOE )=32.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.882 E(kin)=71.979 temperature=4.959 | | Etotal =89.303 grad(E)=0.329 E(BOND)=48.898 E(ANGL)=42.985 | | E(DIHE)=13.853 E(IMPR)=14.526 E(VDW )=70.805 E(ELEC)=147.329 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=6.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.03051 0.04406 -0.05186 ang. mom. [amu A/ps] : -64662.69976 213474.72046 244498.06657 kin. ener. [Kcal/mol] : 1.61818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2208.974 E(kin)=6504.253 temperature=448.154 | | Etotal =-8713.227 grad(E)=36.071 E(BOND)=2454.212 E(ANGL)=2068.255 | | E(DIHE)=2281.784 E(IMPR)=394.698 E(VDW )=384.636 E(ELEC)=-16342.346 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=28.151 | | 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 614031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2774.069 E(kin)=6517.963 temperature=449.098 | | Etotal =-9292.032 grad(E)=34.310 E(BOND)=2276.069 E(ANGL)=1798.821 | | E(DIHE)=2302.309 E(IMPR)=321.914 E(VDW )=277.890 E(ELEC)=-16329.611 | | E(HARM)=0.000 E(CDIH)=25.606 E(NCS )=0.000 E(NOE )=34.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2615.345 E(kin)=6598.608 temperature=454.655 | | Etotal =-9213.954 grad(E)=34.585 E(BOND)=2225.969 E(ANGL)=1855.120 | | E(DIHE)=2290.743 E(IMPR)=337.907 E(VDW )=247.795 E(ELEC)=-16216.017 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=26.241 | | 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)=160.663 E(kin)=77.861 temperature=5.365 | | Etotal =114.334 grad(E)=0.422 E(BOND)=47.698 E(ANGL)=52.495 | | E(DIHE)=13.973 E(IMPR)=18.004 E(VDW )=57.990 E(ELEC)=54.124 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=3.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2804.300 E(kin)=6585.592 temperature=453.758 | | Etotal =-9389.892 grad(E)=34.263 E(BOND)=2255.959 E(ANGL)=1823.233 | | E(DIHE)=2264.192 E(IMPR)=282.634 E(VDW )=341.581 E(ELEC)=-16400.385 | | E(HARM)=0.000 E(CDIH)=14.817 E(NCS )=0.000 E(NOE )=28.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2790.341 E(kin)=6536.827 temperature=450.398 | | Etotal =-9327.168 grad(E)=34.316 E(BOND)=2209.779 E(ANGL)=1859.942 | | E(DIHE)=2284.884 E(IMPR)=304.096 E(VDW )=298.871 E(ELEC)=-16338.046 | | E(HARM)=0.000 E(CDIH)=20.018 E(NCS )=0.000 E(NOE )=33.287 | | 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)=24.290 E(kin)=43.710 temperature=3.012 | | Etotal =47.441 grad(E)=0.238 E(BOND)=40.956 E(ANGL)=31.960 | | E(DIHE)=7.819 E(IMPR)=15.339 E(VDW )=18.511 E(ELEC)=28.890 | | E(HARM)=0.000 E(CDIH)=5.820 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 100 steps ----------------------------- | E(kin)+E(total)=-2702.843 E(kin)=6567.718 temperature=452.526 | | Etotal =-9270.561 grad(E)=34.450 E(BOND)=2217.874 E(ANGL)=1857.531 | | E(DIHE)=2287.814 E(IMPR)=321.001 E(VDW )=273.333 E(ELEC)=-16277.031 | | E(HARM)=0.000 E(CDIH)=19.153 E(NCS )=0.000 E(NOE )=29.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.420 E(kin)=70.290 temperature=4.843 | | Etotal =104.239 grad(E)=0.368 E(BOND)=45.186 E(ANGL)=43.525 | | E(DIHE)=11.695 E(IMPR)=23.780 E(VDW )=50.049 E(ELEC)=74.865 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=4.455 | | 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 613676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2752.007 E(kin)=6648.662 temperature=458.103 | | Etotal =-9400.669 grad(E)=33.815 E(BOND)=2203.401 E(ANGL)=1794.109 | | E(DIHE)=2282.397 E(IMPR)=307.111 E(VDW )=417.315 E(ELEC)=-16459.969 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=42.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2816.236 E(kin)=6525.033 temperature=449.585 | | Etotal =-9341.268 grad(E)=34.262 E(BOND)=2207.939 E(ANGL)=1843.114 | | E(DIHE)=2286.522 E(IMPR)=302.505 E(VDW )=349.328 E(ELEC)=-16382.477 | | E(HARM)=0.000 E(CDIH)=22.274 E(NCS )=0.000 E(NOE )=29.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.747 E(kin)=48.501 temperature=3.342 | | Etotal =59.899 grad(E)=0.295 E(BOND)=31.860 E(ANGL)=37.405 | | E(DIHE)=9.454 E(IMPR)=9.042 E(VDW )=27.462 E(ELEC)=33.640 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2740.641 E(kin)=6553.489 temperature=451.546 | | Etotal =-9294.130 grad(E)=34.387 E(BOND)=2214.562 E(ANGL)=1852.725 | | E(DIHE)=2287.383 E(IMPR)=314.836 E(VDW )=298.665 E(ELEC)=-16312.180 | | E(HARM)=0.000 E(CDIH)=20.193 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 150 steps ----------------------- | E(kin)+E(total)=131.103 E(kin)=66.954 temperature=4.613 | | Etotal =97.728 grad(E)=0.356 E(BOND)=41.491 E(ANGL)=42.137 | | E(DIHE)=11.015 E(IMPR)=21.915 E(VDW )=56.610 E(ELEC)=81.145 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=4.588 | | 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 614093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2920.961 E(kin)=6569.869 temperature=452.675 | | Etotal =-9490.830 grad(E)=34.030 E(BOND)=2276.238 E(ANGL)=1750.945 | | E(DIHE)=2259.049 E(IMPR)=286.726 E(VDW )=345.715 E(ELEC)=-16450.664 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=28.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2868.406 E(kin)=6550.524 temperature=451.342 | | Etotal =-9418.930 grad(E)=34.312 E(BOND)=2213.941 E(ANGL)=1838.054 | | E(DIHE)=2264.402 E(IMPR)=301.453 E(VDW )=368.104 E(ELEC)=-16459.623 | | E(HARM)=0.000 E(CDIH)=20.214 E(NCS )=0.000 E(NOE )=34.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.520 E(kin)=49.930 temperature=3.440 | | Etotal =63.580 grad(E)=0.407 E(BOND)=38.528 E(ANGL)=43.953 | | E(DIHE)=8.881 E(IMPR)=10.321 E(VDW )=33.447 E(ELEC)=21.369 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=7.800 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2772.582 E(kin)=6552.748 temperature=451.495 | | Etotal =-9325.330 grad(E)=34.369 E(BOND)=2214.407 E(ANGL)=1849.058 | | E(DIHE)=2281.638 E(IMPR)=311.490 E(VDW )=316.025 E(ELEC)=-16349.041 | | E(HARM)=0.000 E(CDIH)=20.199 E(NCS )=0.000 E(NOE )=30.895 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.901 E(kin)=63.143 temperature=4.351 | | Etotal =105.328 grad(E)=0.371 E(BOND)=40.771 E(ANGL)=43.069 | | E(DIHE)=14.483 E(IMPR)=20.504 E(VDW )=59.894 E(ELEC)=95.545 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=5.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.04477 -0.03420 -0.00133 ang. mom. [amu A/ps] : -77622.57048 224720.68658 17734.94005 kin. ener. [Kcal/mol] : 0.92389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3160.211 E(kin)=6207.961 temperature=427.738 | | Etotal =-9368.172 grad(E)=33.655 E(BOND)=2231.872 E(ANGL)=1803.279 | | E(DIHE)=2259.049 E(IMPR)=401.416 E(VDW )=345.715 E(ELEC)=-16450.664 | | E(HARM)=0.000 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=28.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3561.357 E(kin)=6166.265 temperature=424.866 | | Etotal =-9727.622 grad(E)=32.344 E(BOND)=2102.717 E(ANGL)=1678.845 | | E(DIHE)=2278.102 E(IMPR)=322.771 E(VDW )=406.069 E(ELEC)=-16565.660 | | E(HARM)=0.000 E(CDIH)=17.805 E(NCS )=0.000 E(NOE )=31.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3435.042 E(kin)=6214.940 temperature=428.219 | | Etotal =-9649.983 grad(E)=32.976 E(BOND)=2105.581 E(ANGL)=1713.029 | | E(DIHE)=2265.910 E(IMPR)=344.204 E(VDW )=363.211 E(ELEC)=-16489.889 | | E(HARM)=0.000 E(CDIH)=19.253 E(NCS )=0.000 E(NOE )=28.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.042 E(kin)=58.070 temperature=4.001 | | Etotal =89.650 grad(E)=0.318 E(BOND)=49.683 E(ANGL)=42.772 | | E(DIHE)=12.804 E(IMPR)=20.330 E(VDW )=17.416 E(ELEC)=31.889 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=4.695 | | 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 615213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3689.489 E(kin)=6239.802 temperature=429.932 | | Etotal =-9929.291 grad(E)=32.099 E(BOND)=2047.679 E(ANGL)=1687.484 | | E(DIHE)=2280.898 E(IMPR)=300.539 E(VDW )=393.403 E(ELEC)=-16693.740 | | E(HARM)=0.000 E(CDIH)=26.566 E(NCS )=0.000 E(NOE )=27.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3619.271 E(kin)=6185.649 temperature=426.201 | | Etotal =-9804.920 grad(E)=32.695 E(BOND)=2095.178 E(ANGL)=1691.681 | | E(DIHE)=2287.330 E(IMPR)=315.906 E(VDW )=440.835 E(ELEC)=-16683.506 | | E(HARM)=0.000 E(CDIH)=18.763 E(NCS )=0.000 E(NOE )=28.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.028 E(kin)=34.966 temperature=2.409 | | Etotal =58.434 grad(E)=0.247 E(BOND)=42.761 E(ANGL)=21.967 | | E(DIHE)=12.228 E(IMPR)=7.020 E(VDW )=25.550 E(ELEC)=55.225 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=4.626 | | 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)=-3527.157 E(kin)=6200.295 temperature=427.210 | | Etotal =-9727.451 grad(E)=32.835 E(BOND)=2100.379 E(ANGL)=1702.355 | | E(DIHE)=2276.620 E(IMPR)=330.055 E(VDW )=402.023 E(ELEC)=-16586.697 | | E(HARM)=0.000 E(CDIH)=19.008 E(NCS )=0.000 E(NOE )=28.806 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.413 E(kin)=50.119 temperature=3.453 | | Etotal =108.292 grad(E)=0.318 E(BOND)=46.642 E(ANGL)=35.636 | | E(DIHE)=16.475 E(IMPR)=20.772 E(VDW )=44.547 E(ELEC)=106.795 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3567.758 E(kin)=6179.303 temperature=425.764 | | Etotal =-9747.060 grad(E)=32.884 E(BOND)=2158.548 E(ANGL)=1680.927 | | E(DIHE)=2280.460 E(IMPR)=290.243 E(VDW )=282.886 E(ELEC)=-16486.834 | | E(HARM)=0.000 E(CDIH)=15.210 E(NCS )=0.000 E(NOE )=31.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3599.239 E(kin)=6153.188 temperature=423.965 | | Etotal =-9752.427 grad(E)=32.744 E(BOND)=2092.953 E(ANGL)=1704.325 | | E(DIHE)=2273.272 E(IMPR)=299.636 E(VDW )=350.045 E(ELEC)=-16525.659 | | E(HARM)=0.000 E(CDIH)=16.516 E(NCS )=0.000 E(NOE )=36.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.968 E(kin)=33.114 temperature=2.282 | | Etotal =52.246 grad(E)=0.130 E(BOND)=38.725 E(ANGL)=37.103 | | E(DIHE)=7.246 E(IMPR)=9.036 E(VDW )=30.939 E(ELEC)=69.178 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=5.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3551.184 E(kin)=6184.593 temperature=426.128 | | Etotal =-9735.777 grad(E)=32.805 E(BOND)=2097.904 E(ANGL)=1703.012 | | E(DIHE)=2275.504 E(IMPR)=319.915 E(VDW )=384.697 E(ELEC)=-16566.351 | | E(HARM)=0.000 E(CDIH)=18.177 E(NCS )=0.000 E(NOE )=31.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.204 E(kin)=50.331 temperature=3.468 | | Etotal =94.163 grad(E)=0.273 E(BOND)=44.300 E(ANGL)=36.144 | | E(DIHE)=14.176 E(IMPR)=22.814 E(VDW )=47.354 E(ELEC)=100.133 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=6.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3671.404 E(kin)=6199.633 temperature=427.165 | | Etotal =-9871.037 grad(E)=32.354 E(BOND)=2096.025 E(ANGL)=1709.025 | | E(DIHE)=2267.079 E(IMPR)=310.176 E(VDW )=440.572 E(ELEC)=-16739.551 | | E(HARM)=0.000 E(CDIH)=17.900 E(NCS )=0.000 E(NOE )=27.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3659.737 E(kin)=6180.804 temperature=425.867 | | Etotal =-9840.541 grad(E)=32.622 E(BOND)=2083.587 E(ANGL)=1717.483 | | E(DIHE)=2277.154 E(IMPR)=304.016 E(VDW )=389.419 E(ELEC)=-16653.171 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=25.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.291 E(kin)=33.794 temperature=2.328 | | Etotal =39.206 grad(E)=0.205 E(BOND)=36.802 E(ANGL)=26.601 | | E(DIHE)=5.784 E(IMPR)=11.686 E(VDW )=59.939 E(ELEC)=91.725 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3578.322 E(kin)=6183.645 temperature=426.063 | | Etotal =-9761.968 grad(E)=32.759 E(BOND)=2094.325 E(ANGL)=1706.630 | | E(DIHE)=2275.916 E(IMPR)=315.940 E(VDW )=385.877 E(ELEC)=-16588.056 | | E(HARM)=0.000 E(CDIH)=17.613 E(NCS )=0.000 E(NOE )=29.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.484 E(kin)=46.777 temperature=3.223 | | Etotal =95.353 grad(E)=0.270 E(BOND)=42.999 E(ANGL)=34.582 | | E(DIHE)=12.633 E(IMPR)=21.724 E(VDW )=50.835 E(ELEC)=105.056 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=6.153 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.00185 0.02634 -0.01575 ang. mom. [amu A/ps] : 162594.36359 102967.83509 -78388.77020 kin. ener. [Kcal/mol] : 0.27503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3943.253 E(kin)=5787.978 temperature=398.801 | | Etotal =-9731.231 grad(E)=32.146 E(BOND)=2060.439 E(ANGL)=1760.347 | | E(DIHE)=2267.079 E(IMPR)=434.246 E(VDW )=440.572 E(ELEC)=-16739.551 | | E(HARM)=0.000 E(CDIH)=17.900 E(NCS )=0.000 E(NOE )=27.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4230.571 E(kin)=5779.504 temperature=398.217 | | Etotal =-10010.075 grad(E)=31.618 E(BOND)=2020.241 E(ANGL)=1642.237 | | E(DIHE)=2275.306 E(IMPR)=336.403 E(VDW )=410.210 E(ELEC)=-16748.644 | | E(HARM)=0.000 E(CDIH)=15.013 E(NCS )=0.000 E(NOE )=39.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4135.717 E(kin)=5839.883 temperature=402.377 | | Etotal =-9975.600 grad(E)=31.654 E(BOND)=1993.067 E(ANGL)=1661.382 | | E(DIHE)=2278.256 E(IMPR)=352.125 E(VDW )=431.301 E(ELEC)=-16732.537 | | E(HARM)=0.000 E(CDIH)=15.709 E(NCS )=0.000 E(NOE )=25.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.838 E(kin)=49.992 temperature=3.444 | | Etotal =68.948 grad(E)=0.216 E(BOND)=42.691 E(ANGL)=26.094 | | E(DIHE)=10.640 E(IMPR)=18.760 E(VDW )=17.718 E(ELEC)=30.520 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=4.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4299.204 E(kin)=5797.405 temperature=399.451 | | Etotal =-10096.610 grad(E)=31.357 E(BOND)=1981.397 E(ANGL)=1659.703 | | E(DIHE)=2292.465 E(IMPR)=331.514 E(VDW )=418.714 E(ELEC)=-16814.255 | | E(HARM)=0.000 E(CDIH)=13.669 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)=-4277.897 E(kin)=5814.512 temperature=400.629 | | Etotal =-10092.409 grad(E)=31.385 E(BOND)=1966.893 E(ANGL)=1638.234 | | E(DIHE)=2277.064 E(IMPR)=327.180 E(VDW )=413.000 E(ELEC)=-16760.891 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=31.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.758 E(kin)=29.094 temperature=2.005 | | Etotal =32.376 grad(E)=0.199 E(BOND)=34.160 E(ANGL)=24.962 | | E(DIHE)=12.407 E(IMPR)=8.653 E(VDW )=19.033 E(ELEC)=52.243 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4206.807 E(kin)=5827.198 temperature=401.503 | | Etotal =-10034.005 grad(E)=31.519 E(BOND)=1979.980 E(ANGL)=1649.808 | | E(DIHE)=2277.660 E(IMPR)=339.653 E(VDW )=422.150 E(ELEC)=-16746.714 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=28.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.322 E(kin)=42.822 temperature=2.951 | | Etotal =79.449 grad(E)=0.248 E(BOND)=40.816 E(ANGL)=28.035 | | E(DIHE)=11.573 E(IMPR)=19.209 E(VDW )=20.538 E(ELEC)=45.071 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4440.213 E(kin)=5848.342 temperature=402.960 | | Etotal =-10288.555 grad(E)=30.943 E(BOND)=1959.165 E(ANGL)=1588.101 | | E(DIHE)=2267.211 E(IMPR)=319.889 E(VDW )=456.813 E(ELEC)=-16929.020 | | E(HARM)=0.000 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=32.666 | | 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)=-4325.663 E(kin)=5823.919 temperature=401.277 | | Etotal =-10149.582 grad(E)=31.298 E(BOND)=1964.661 E(ANGL)=1618.942 | | E(DIHE)=2277.526 E(IMPR)=325.627 E(VDW )=410.876 E(ELEC)=-16800.651 | | E(HARM)=0.000 E(CDIH)=18.712 E(NCS )=0.000 E(NOE )=34.726 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.607 E(kin)=37.692 temperature=2.597 | | Etotal =70.257 grad(E)=0.162 E(BOND)=39.118 E(ANGL)=19.597 | | E(DIHE)=11.647 E(IMPR)=11.710 E(VDW )=26.598 E(ELEC)=57.613 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=7.763 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4246.426 E(kin)=5826.105 temperature=401.428 | | Etotal =-10072.530 grad(E)=31.446 E(BOND)=1974.873 E(ANGL)=1639.519 | | E(DIHE)=2277.615 E(IMPR)=334.977 E(VDW )=418.392 E(ELEC)=-16764.693 | | E(HARM)=0.000 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=30.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.333 E(kin)=41.212 temperature=2.840 | | Etotal =93.925 grad(E)=0.246 E(BOND)=40.901 E(ANGL)=29.389 | | E(DIHE)=11.598 E(IMPR)=18.314 E(VDW )=23.351 E(ELEC)=55.742 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4428.495 E(kin)=5806.151 temperature=400.053 | | Etotal =-10234.646 grad(E)=31.298 E(BOND)=2004.857 E(ANGL)=1595.762 | | E(DIHE)=2250.592 E(IMPR)=300.011 E(VDW )=447.267 E(ELEC)=-16876.967 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=36.678 | | 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)=-4440.530 E(kin)=5803.175 temperature=399.848 | | Etotal =-10243.704 grad(E)=31.148 E(BOND)=1954.257 E(ANGL)=1589.269 | | E(DIHE)=2262.346 E(IMPR)=326.217 E(VDW )=454.333 E(ELEC)=-16875.835 | | E(HARM)=0.000 E(CDIH)=12.885 E(NCS )=0.000 E(NOE )=32.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.967 E(kin)=36.272 temperature=2.499 | | Etotal =45.359 grad(E)=0.163 E(BOND)=40.068 E(ANGL)=21.646 | | E(DIHE)=9.239 E(IMPR)=8.889 E(VDW )=11.809 E(ELEC)=43.976 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4294.952 E(kin)=5820.372 temperature=401.033 | | Etotal =-10115.324 grad(E)=31.371 E(BOND)=1969.719 E(ANGL)=1626.957 | | E(DIHE)=2273.798 E(IMPR)=332.787 E(VDW )=427.377 E(ELEC)=-16792.478 | | E(HARM)=0.000 E(CDIH)=15.398 E(NCS )=0.000 E(NOE )=31.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.714 E(kin)=41.247 temperature=2.842 | | Etotal =112.359 grad(E)=0.262 E(BOND)=41.662 E(ANGL)=35.190 | | E(DIHE)=12.882 E(IMPR)=16.903 E(VDW )=26.192 E(ELEC)=71.623 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=6.870 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.02539 0.01462 -0.00091 ang. mom. [amu A/ps] : -7062.35900-100908.49307 157566.81510 kin. ener. [Kcal/mol] : 0.24993 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4715.997 E(kin)=5384.921 temperature=371.030 | | Etotal =-10100.918 grad(E)=31.158 E(BOND)=1970.098 E(ANGL)=1644.244 | | E(DIHE)=2250.592 E(IMPR)=420.016 E(VDW )=447.267 E(ELEC)=-16876.967 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=36.678 | | 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 616484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5144.868 E(kin)=5555.897 temperature=382.810 | | Etotal =-10700.766 grad(E)=29.752 E(BOND)=1825.625 E(ANGL)=1497.235 | | E(DIHE)=2272.279 E(IMPR)=302.582 E(VDW )=470.156 E(ELEC)=-17107.747 | | E(HARM)=0.000 E(CDIH)=17.443 E(NCS )=0.000 E(NOE )=21.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4936.288 E(kin)=5498.452 temperature=378.852 | | Etotal =-10434.739 grad(E)=30.539 E(BOND)=1898.668 E(ANGL)=1540.792 | | E(DIHE)=2255.992 E(IMPR)=343.336 E(VDW )=439.139 E(ELEC)=-16959.645 | | E(HARM)=0.000 E(CDIH)=13.158 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.909 E(kin)=42.904 temperature=2.956 | | Etotal =131.705 grad(E)=0.273 E(BOND)=49.617 E(ANGL)=40.959 | | E(DIHE)=9.193 E(IMPR)=25.210 E(VDW )=21.473 E(ELEC)=81.245 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=4.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5271.665 E(kin)=5438.748 temperature=374.738 | | Etotal =-10710.413 grad(E)=30.009 E(BOND)=1837.583 E(ANGL)=1495.756 | | E(DIHE)=2247.767 E(IMPR)=337.942 E(VDW )=425.485 E(ELEC)=-17094.915 | | E(HARM)=0.000 E(CDIH)=13.396 E(NCS )=0.000 E(NOE )=26.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5163.129 E(kin)=5455.515 temperature=375.894 | | Etotal =-10618.644 grad(E)=30.166 E(BOND)=1872.510 E(ANGL)=1497.051 | | E(DIHE)=2271.235 E(IMPR)=323.594 E(VDW )=449.349 E(ELEC)=-17076.178 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=27.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.636 E(kin)=51.408 temperature=3.542 | | Etotal =75.221 grad(E)=0.207 E(BOND)=38.401 E(ANGL)=21.903 | | E(DIHE)=10.230 E(IMPR)=10.189 E(VDW )=29.398 E(ELEC)=31.644 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5049.708 E(kin)=5476.983 temperature=377.373 | | Etotal =-10526.692 grad(E)=30.352 E(BOND)=1885.589 E(ANGL)=1518.921 | | E(DIHE)=2263.613 E(IMPR)=333.465 E(VDW )=444.244 E(ELEC)=-17017.911 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=30.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.357 E(kin)=51.987 temperature=3.582 | | Etotal =141.271 grad(E)=0.306 E(BOND)=46.253 E(ANGL)=39.459 | | E(DIHE)=12.356 E(IMPR)=21.613 E(VDW )=26.244 E(ELEC)=84.830 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5257.356 E(kin)=5441.291 temperature=374.914 | | Etotal =-10698.648 grad(E)=30.093 E(BOND)=1870.534 E(ANGL)=1530.615 | | E(DIHE)=2277.639 E(IMPR)=322.479 E(VDW )=543.380 E(ELEC)=-17292.197 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=36.126 | | 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)=-5245.309 E(kin)=5441.360 temperature=374.918 | | Etotal =-10686.669 grad(E)=30.009 E(BOND)=1854.901 E(ANGL)=1508.357 | | E(DIHE)=2259.932 E(IMPR)=323.803 E(VDW )=475.684 E(ELEC)=-17156.596 | | E(HARM)=0.000 E(CDIH)=13.986 E(NCS )=0.000 E(NOE )=33.265 | | 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)=15.964 E(kin)=36.182 temperature=2.493 | | Etotal =36.007 grad(E)=0.166 E(BOND)=39.674 E(ANGL)=26.940 | | E(DIHE)=6.560 E(IMPR)=9.649 E(VDW )=28.971 E(ELEC)=61.729 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=2.573 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5114.909 E(kin)=5465.109 temperature=376.555 | | Etotal =-10580.017 grad(E)=30.238 E(BOND)=1875.360 E(ANGL)=1515.400 | | E(DIHE)=2262.386 E(IMPR)=330.244 E(VDW )=454.724 E(ELEC)=-17064.140 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=31.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.163 E(kin)=50.201 temperature=3.459 | | Etotal =139.372 grad(E)=0.313 E(BOND)=46.478 E(ANGL)=36.121 | | E(DIHE)=10.915 E(IMPR)=19.057 E(VDW )=30.961 E(ELEC)=101.694 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=5.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5289.081 E(kin)=5387.749 temperature=371.225 | | Etotal =-10676.830 grad(E)=30.206 E(BOND)=1882.968 E(ANGL)=1528.276 | | E(DIHE)=2283.455 E(IMPR)=324.677 E(VDW )=450.401 E(ELEC)=-17196.808 | | E(HARM)=0.000 E(CDIH)=13.090 E(NCS )=0.000 E(NOE )=37.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5266.882 E(kin)=5445.092 temperature=375.176 | | Etotal =-10711.974 grad(E)=30.036 E(BOND)=1860.226 E(ANGL)=1520.660 | | E(DIHE)=2267.927 E(IMPR)=328.239 E(VDW )=506.943 E(ELEC)=-17241.366 | | E(HARM)=0.000 E(CDIH)=15.766 E(NCS )=0.000 E(NOE )=29.631 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.620 E(kin)=34.283 temperature=2.362 | | Etotal =37.696 grad(E)=0.193 E(BOND)=32.045 E(ANGL)=23.425 | | E(DIHE)=8.952 E(IMPR)=10.557 E(VDW )=23.247 E(ELEC)=32.356 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=6.558 | | 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)=-5152.902 E(kin)=5460.105 temperature=376.210 | | Etotal =-10613.007 grad(E)=30.187 E(BOND)=1871.576 E(ANGL)=1516.715 | | E(DIHE)=2263.772 E(IMPR)=329.743 E(VDW )=467.779 E(ELEC)=-17108.446 | | E(HARM)=0.000 E(CDIH)=14.786 E(NCS )=0.000 E(NOE )=31.069 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.428 E(kin)=47.530 temperature=3.275 | | Etotal =134.865 grad(E)=0.300 E(BOND)=43.815 E(ANGL)=33.480 | | E(DIHE)=10.730 E(IMPR)=17.350 E(VDW )=36.950 E(ELEC)=117.929 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=5.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.01276 -0.02502 -0.00092 ang. mom. [amu A/ps] :-122872.97402 -17448.73090 36069.61620 kin. ener. [Kcal/mol] : 0.22970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5357.761 E(kin)=5174.483 temperature=356.530 | | Etotal =-10532.244 grad(E)=30.167 E(BOND)=1852.205 E(ANGL)=1573.753 | | E(DIHE)=2283.455 E(IMPR)=454.548 E(VDW )=450.401 E(ELEC)=-17196.808 | | E(HARM)=0.000 E(CDIH)=13.090 E(NCS )=0.000 E(NOE )=37.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5896.061 E(kin)=5035.679 temperature=346.966 | | Etotal =-10931.740 grad(E)=29.434 E(BOND)=1869.193 E(ANGL)=1450.596 | | E(DIHE)=2261.639 E(IMPR)=316.870 E(VDW )=455.490 E(ELEC)=-17321.966 | | E(HARM)=0.000 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=23.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5735.902 E(kin)=5142.926 temperature=354.356 | | Etotal =-10878.827 grad(E)=29.330 E(BOND)=1804.753 E(ANGL)=1461.774 | | E(DIHE)=2273.817 E(IMPR)=349.951 E(VDW )=478.011 E(ELEC)=-17289.939 | | E(HARM)=0.000 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=27.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.042 E(kin)=65.634 temperature=4.522 | | Etotal =111.043 grad(E)=0.287 E(BOND)=60.526 E(ANGL)=40.118 | | E(DIHE)=7.117 E(IMPR)=30.064 E(VDW )=47.192 E(ELEC)=57.584 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6170.858 E(kin)=5057.038 temperature=348.438 | | Etotal =-11227.896 grad(E)=29.049 E(BOND)=1825.908 E(ANGL)=1374.095 | | E(DIHE)=2266.316 E(IMPR)=303.924 E(VDW )=575.024 E(ELEC)=-17616.849 | | E(HARM)=0.000 E(CDIH)=14.213 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6026.185 E(kin)=5114.504 temperature=352.398 | | Etotal =-11140.688 grad(E)=28.932 E(BOND)=1778.338 E(ANGL)=1409.096 | | E(DIHE)=2260.843 E(IMPR)=313.419 E(VDW )=532.805 E(ELEC)=-17480.402 | | E(HARM)=0.000 E(CDIH)=14.624 E(NCS )=0.000 E(NOE )=30.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.024 E(kin)=27.508 temperature=1.895 | | Etotal =87.277 grad(E)=0.243 E(BOND)=57.360 E(ANGL)=27.043 | | E(DIHE)=5.142 E(IMPR)=12.136 E(VDW )=34.966 E(ELEC)=85.609 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=3.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5881.043 E(kin)=5128.715 temperature=353.377 | | Etotal =-11009.758 grad(E)=29.131 E(BOND)=1791.546 E(ANGL)=1435.435 | | E(DIHE)=2267.330 E(IMPR)=331.685 E(VDW )=505.408 E(ELEC)=-17385.171 | | E(HARM)=0.000 E(CDIH)=15.062 E(NCS )=0.000 E(NOE )=28.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.706 E(kin)=52.290 temperature=3.603 | | Etotal =164.671 grad(E)=0.332 E(BOND)=60.425 E(ANGL)=43.176 | | E(DIHE)=8.979 E(IMPR)=29.312 E(VDW )=49.754 E(ELEC)=119.964 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=3.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6190.138 E(kin)=5087.578 temperature=350.542 | | Etotal =-11277.716 grad(E)=28.650 E(BOND)=1800.273 E(ANGL)=1389.264 | | E(DIHE)=2258.638 E(IMPR)=298.572 E(VDW )=636.641 E(ELEC)=-17712.782 | | E(HARM)=0.000 E(CDIH)=18.746 E(NCS )=0.000 E(NOE )=32.932 | | 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)=-6187.998 E(kin)=5081.610 temperature=350.131 | | Etotal =-11269.608 grad(E)=28.686 E(BOND)=1752.429 E(ANGL)=1390.140 | | E(DIHE)=2266.860 E(IMPR)=302.464 E(VDW )=592.058 E(ELEC)=-17615.346 | | E(HARM)=0.000 E(CDIH)=15.005 E(NCS )=0.000 E(NOE )=26.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.711 E(kin)=34.962 temperature=2.409 | | Etotal =40.831 grad(E)=0.264 E(BOND)=48.134 E(ANGL)=28.856 | | E(DIHE)=12.501 E(IMPR)=9.664 E(VDW )=25.898 E(ELEC)=59.364 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=4.247 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5983.361 E(kin)=5113.013 temperature=352.295 | | Etotal =-11096.375 grad(E)=28.983 E(BOND)=1778.507 E(ANGL)=1420.337 | | E(DIHE)=2267.173 E(IMPR)=321.945 E(VDW )=534.291 E(ELEC)=-17461.896 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=28.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.447 E(kin)=52.186 temperature=3.596 | | Etotal =183.408 grad(E)=0.375 E(BOND)=59.552 E(ANGL)=44.455 | | E(DIHE)=10.290 E(IMPR)=28.172 E(VDW )=59.518 E(ELEC)=150.141 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=4.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6215.739 E(kin)=5104.901 temperature=351.736 | | Etotal =-11320.640 grad(E)=28.672 E(BOND)=1839.808 E(ANGL)=1333.424 | | E(DIHE)=2243.197 E(IMPR)=314.553 E(VDW )=597.522 E(ELEC)=-17704.133 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=40.051 | | 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)=-6187.430 E(kin)=5083.646 temperature=350.271 | | Etotal =-11271.075 grad(E)=28.715 E(BOND)=1754.110 E(ANGL)=1397.713 | | E(DIHE)=2251.213 E(IMPR)=314.269 E(VDW )=615.518 E(ELEC)=-17650.692 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=32.860 | | 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)=10.905 E(kin)=21.850 temperature=1.505 | | Etotal =26.853 grad(E)=0.196 E(BOND)=49.316 E(ANGL)=22.398 | | E(DIHE)=9.200 E(IMPR)=17.481 E(VDW )=23.235 E(ELEC)=45.757 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6034.379 E(kin)=5105.671 temperature=351.789 | | Etotal =-11140.050 grad(E)=28.916 E(BOND)=1772.407 E(ANGL)=1414.681 | | E(DIHE)=2263.183 E(IMPR)=320.026 E(VDW )=554.598 E(ELEC)=-17509.095 | | E(HARM)=0.000 E(CDIH)=14.766 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)=204.177 E(kin)=48.203 temperature=3.321 | | Etotal =176.442 grad(E)=0.359 E(BOND)=58.133 E(ANGL)=41.274 | | E(DIHE)=12.180 E(IMPR)=26.129 E(VDW )=63.473 E(ELEC)=155.285 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.00810 0.01003 0.02226 ang. mom. [amu A/ps] : 21596.59024 70060.23567 -30022.81929 kin. ener. [Kcal/mol] : 0.19242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6435.654 E(kin)=4748.249 temperature=327.162 | | Etotal =-11183.903 grad(E)=28.707 E(BOND)=1809.737 E(ANGL)=1374.412 | | E(DIHE)=2243.197 E(IMPR)=440.374 E(VDW )=597.522 E(ELEC)=-17704.133 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=40.051 | | 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 628449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6787.544 E(kin)=4793.019 temperature=330.247 | | Etotal =-11580.563 grad(E)=28.202 E(BOND)=1754.642 E(ANGL)=1296.171 | | E(DIHE)=2265.706 E(IMPR)=306.220 E(VDW )=613.068 E(ELEC)=-17864.433 | | E(HARM)=0.000 E(CDIH)=15.797 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)=-6659.280 E(kin)=4761.510 temperature=328.076 | | Etotal =-11420.789 grad(E)=28.402 E(BOND)=1713.064 E(ANGL)=1372.310 | | E(DIHE)=2254.880 E(IMPR)=323.984 E(VDW )=627.687 E(ELEC)=-17761.865 | | E(HARM)=0.000 E(CDIH)=14.194 E(NCS )=0.000 E(NOE )=34.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.401 E(kin)=38.819 temperature=2.675 | | Etotal =86.820 grad(E)=0.303 E(BOND)=48.642 E(ANGL)=33.047 | | E(DIHE)=7.016 E(IMPR)=30.828 E(VDW )=22.462 E(ELEC)=62.641 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=3.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7002.149 E(kin)=4696.840 temperature=323.620 | | Etotal =-11698.989 grad(E)=27.768 E(BOND)=1720.550 E(ANGL)=1311.274 | | E(DIHE)=2262.793 E(IMPR)=304.435 E(VDW )=596.773 E(ELEC)=-17948.238 | | E(HARM)=0.000 E(CDIH)=19.628 E(NCS )=0.000 E(NOE )=33.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6931.646 E(kin)=4740.406 temperature=326.622 | | Etotal =-11672.052 grad(E)=27.987 E(BOND)=1681.522 E(ANGL)=1313.099 | | E(DIHE)=2264.011 E(IMPR)=312.169 E(VDW )=581.486 E(ELEC)=-17872.927 | | E(HARM)=0.000 E(CDIH)=16.184 E(NCS )=0.000 E(NOE )=32.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.187 E(kin)=39.189 temperature=2.700 | | Etotal =72.835 grad(E)=0.218 E(BOND)=53.177 E(ANGL)=23.102 | | E(DIHE)=7.748 E(IMPR)=11.585 E(VDW )=16.820 E(ELEC)=70.316 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=4.585 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6795.463 E(kin)=4750.958 temperature=327.349 | | Etotal =-11546.421 grad(E)=28.195 E(BOND)=1697.293 E(ANGL)=1342.704 | | E(DIHE)=2259.445 E(IMPR)=318.076 E(VDW )=604.586 E(ELEC)=-17817.396 | | E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=33.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.062 E(kin)=40.406 temperature=2.784 | | Etotal =149.012 grad(E)=0.336 E(BOND)=53.345 E(ANGL)=41.102 | | E(DIHE)=8.687 E(IMPR)=24.024 E(VDW )=30.453 E(ELEC)=86.705 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=4.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6944.557 E(kin)=4671.549 temperature=321.877 | | Etotal =-11616.105 grad(E)=28.092 E(BOND)=1728.699 E(ANGL)=1333.565 | | E(DIHE)=2283.062 E(IMPR)=299.069 E(VDW )=519.734 E(ELEC)=-17818.217 | | E(HARM)=0.000 E(CDIH)=18.068 E(NCS )=0.000 E(NOE )=19.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6952.504 E(kin)=4709.957 temperature=324.524 | | Etotal =-11662.461 grad(E)=27.954 E(BOND)=1689.676 E(ANGL)=1303.980 | | E(DIHE)=2269.774 E(IMPR)=305.308 E(VDW )=604.499 E(ELEC)=-17878.380 | | E(HARM)=0.000 E(CDIH)=14.702 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)=20.404 E(kin)=32.600 temperature=2.246 | | Etotal =32.263 grad(E)=0.136 E(BOND)=49.914 E(ANGL)=13.494 | | E(DIHE)=9.544 E(IMPR)=8.653 E(VDW )=33.883 E(ELEC)=39.183 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=3.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6847.810 E(kin)=4737.291 temperature=326.407 | | Etotal =-11585.101 grad(E)=28.115 E(BOND)=1694.754 E(ANGL)=1329.796 | | E(DIHE)=2262.888 E(IMPR)=313.820 E(VDW )=604.557 E(ELEC)=-17837.724 | | E(HARM)=0.000 E(CDIH)=15.027 E(NCS )=0.000 E(NOE )=31.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.792 E(kin)=42.618 temperature=2.936 | | Etotal =134.693 grad(E)=0.307 E(BOND)=52.349 E(ANGL)=38.990 | | E(DIHE)=10.217 E(IMPR)=21.118 E(VDW )=31.637 E(ELEC)=79.687 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6808.941 E(kin)=4743.594 temperature=326.841 | | Etotal =-11552.535 grad(E)=28.312 E(BOND)=1710.101 E(ANGL)=1320.073 | | E(DIHE)=2256.028 E(IMPR)=331.849 E(VDW )=565.831 E(ELEC)=-17781.252 | | E(HARM)=0.000 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=32.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6842.613 E(kin)=4702.211 temperature=323.990 | | Etotal =-11544.824 grad(E)=28.070 E(BOND)=1685.385 E(ANGL)=1339.213 | | E(DIHE)=2270.263 E(IMPR)=315.801 E(VDW )=518.729 E(ELEC)=-17715.644 | | E(HARM)=0.000 E(CDIH)=14.707 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)=39.184 E(kin)=30.726 temperature=2.117 | | Etotal =34.590 grad(E)=0.180 E(BOND)=52.466 E(ANGL)=20.830 | | E(DIHE)=11.908 E(IMPR)=13.000 E(VDW )=28.539 E(ELEC)=47.252 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=4.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6846.511 E(kin)=4728.521 temperature=325.803 | | Etotal =-11575.032 grad(E)=28.104 E(BOND)=1692.412 E(ANGL)=1332.150 | | E(DIHE)=2264.732 E(IMPR)=314.316 E(VDW )=583.100 E(ELEC)=-17807.204 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=30.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.783 E(kin)=42.766 temperature=2.947 | | Etotal =119.206 grad(E)=0.281 E(BOND)=52.535 E(ANGL)=35.570 | | E(DIHE)=11.132 E(IMPR)=19.428 E(VDW )=48.327 E(ELEC)=90.084 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=5.327 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.03552 0.03693 0.00711 ang. mom. [amu A/ps] : 45597.35559 215520.61742 -14206.35742 kin. ener. [Kcal/mol] : 0.77842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7150.566 E(kin)=4258.739 temperature=293.434 | | Etotal =-11409.305 grad(E)=28.548 E(BOND)=1682.385 E(ANGL)=1361.733 | | E(DIHE)=2256.028 E(IMPR)=461.135 E(VDW )=565.831 E(ELEC)=-17781.252 | | E(HARM)=0.000 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=32.170 | | 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 630165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7612.468 E(kin)=4400.555 temperature=303.205 | | Etotal =-12013.023 grad(E)=27.039 E(BOND)=1613.633 E(ANGL)=1227.644 | | E(DIHE)=2279.784 E(IMPR)=310.374 E(VDW )=620.447 E(ELEC)=-18107.877 | | E(HARM)=0.000 E(CDIH)=15.274 E(NCS )=0.000 E(NOE )=27.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7431.145 E(kin)=4413.232 temperature=304.079 | | Etotal =-11844.378 grad(E)=27.399 E(BOND)=1622.907 E(ANGL)=1266.704 | | E(DIHE)=2271.512 E(IMPR)=307.127 E(VDW )=535.796 E(ELEC)=-17889.927 | | E(HARM)=0.000 E(CDIH)=15.387 E(NCS )=0.000 E(NOE )=26.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.426 E(kin)=43.843 temperature=3.021 | | Etotal =124.155 grad(E)=0.370 E(BOND)=33.499 E(ANGL)=32.744 | | E(DIHE)=7.663 E(IMPR)=31.772 E(VDW )=47.491 E(ELEC)=115.523 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=3.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7736.780 E(kin)=4425.137 temperature=304.899 | | Etotal =-12161.917 grad(E)=26.596 E(BOND)=1591.354 E(ANGL)=1216.398 | | E(DIHE)=2255.337 E(IMPR)=302.399 E(VDW )=582.517 E(ELEC)=-18148.846 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=24.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7708.749 E(kin)=4368.964 temperature=301.029 | | Etotal =-12077.713 grad(E)=26.990 E(BOND)=1598.595 E(ANGL)=1235.592 | | E(DIHE)=2266.564 E(IMPR)=290.220 E(VDW )=627.812 E(ELEC)=-18142.800 | | E(HARM)=0.000 E(CDIH)=15.656 E(NCS )=0.000 E(NOE )=30.648 | | 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)=38.578 E(kin)=38.875 temperature=2.679 | | Etotal =46.606 grad(E)=0.338 E(BOND)=33.855 E(ANGL)=21.383 | | E(DIHE)=6.961 E(IMPR)=12.614 E(VDW )=14.704 E(ELEC)=28.049 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=4.794 | | 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)=-7569.947 E(kin)=4391.098 temperature=302.554 | | Etotal =-11961.045 grad(E)=27.194 E(BOND)=1610.751 E(ANGL)=1251.148 | | E(DIHE)=2269.038 E(IMPR)=298.673 E(VDW )=581.804 E(ELEC)=-18016.364 | | E(HARM)=0.000 E(CDIH)=15.522 E(NCS )=0.000 E(NOE )=28.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.645 E(kin)=46.975 temperature=3.237 | | Etotal =149.682 grad(E)=0.410 E(BOND)=35.804 E(ANGL)=31.728 | | E(DIHE)=7.727 E(IMPR)=25.608 E(VDW )=57.901 E(ELEC)=151.830 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=4.695 | | 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 630257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7768.241 E(kin)=4369.444 temperature=301.062 | | Etotal =-12137.684 grad(E)=26.874 E(BOND)=1611.383 E(ANGL)=1200.551 | | E(DIHE)=2258.500 E(IMPR)=288.665 E(VDW )=665.363 E(ELEC)=-18212.752 | | E(HARM)=0.000 E(CDIH)=15.659 E(NCS )=0.000 E(NOE )=34.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7755.345 E(kin)=4357.248 temperature=300.221 | | Etotal =-12112.594 grad(E)=26.916 E(BOND)=1599.464 E(ANGL)=1218.720 | | E(DIHE)=2258.548 E(IMPR)=284.839 E(VDW )=672.358 E(ELEC)=-18192.312 | | E(HARM)=0.000 E(CDIH)=16.112 E(NCS )=0.000 E(NOE )=29.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.174 E(kin)=29.558 temperature=2.037 | | Etotal =30.569 grad(E)=0.217 E(BOND)=31.441 E(ANGL)=25.256 | | E(DIHE)=5.383 E(IMPR)=13.592 E(VDW )=47.356 E(ELEC)=41.567 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=5.013 | | 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)=-7631.747 E(kin)=4379.815 temperature=301.776 | | Etotal =-12011.562 grad(E)=27.102 E(BOND)=1606.989 E(ANGL)=1240.339 | | E(DIHE)=2265.541 E(IMPR)=294.062 E(VDW )=611.989 E(ELEC)=-18075.013 | | E(HARM)=0.000 E(CDIH)=15.719 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.702 E(kin)=44.911 temperature=3.094 | | Etotal =142.659 grad(E)=0.380 E(BOND)=34.820 E(ANGL)=33.428 | | E(DIHE)=8.597 E(IMPR)=23.265 E(VDW )=69.316 E(ELEC)=151.075 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=4.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7797.906 E(kin)=4398.106 temperature=303.037 | | Etotal =-12196.013 grad(E)=27.056 E(BOND)=1562.157 E(ANGL)=1253.623 | | E(DIHE)=2271.523 E(IMPR)=274.774 E(VDW )=665.025 E(ELEC)=-18274.026 | | E(HARM)=0.000 E(CDIH)=14.238 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)=-7805.216 E(kin)=4358.756 temperature=300.325 | | Etotal =-12163.973 grad(E)=26.801 E(BOND)=1586.563 E(ANGL)=1237.893 | | E(DIHE)=2259.695 E(IMPR)=282.814 E(VDW )=686.263 E(ELEC)=-18263.495 | | E(HARM)=0.000 E(CDIH)=13.183 E(NCS )=0.000 E(NOE )=33.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.059 E(kin)=30.264 temperature=2.085 | | Etotal =31.082 grad(E)=0.209 E(BOND)=37.299 E(ANGL)=22.978 | | E(DIHE)=7.181 E(IMPR)=10.962 E(VDW )=28.201 E(ELEC)=45.645 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=2.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7675.114 E(kin)=4374.550 temperature=301.414 | | Etotal =-12049.664 grad(E)=27.026 E(BOND)=1601.882 E(ANGL)=1239.727 | | E(DIHE)=2264.080 E(IMPR)=291.250 E(VDW )=630.557 E(ELEC)=-18122.133 | | E(HARM)=0.000 E(CDIH)=15.085 E(NCS )=0.000 E(NOE )=29.888 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.990 E(kin)=42.718 temperature=2.943 | | Etotal =140.928 grad(E)=0.369 E(BOND)=36.543 E(ANGL)=31.164 | | E(DIHE)=8.645 E(IMPR)=21.441 E(VDW )=69.547 E(ELEC)=155.883 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=4.754 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00321 0.00946 -0.01866 ang. mom. [amu A/ps] : 97566.88008-212181.78890 165386.08177 kin. ener. [Kcal/mol] : 0.13034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8028.948 E(kin)=4066.063 temperature=280.158 | | Etotal =-12095.011 grad(E)=27.343 E(BOND)=1536.300 E(ANGL)=1294.805 | | E(DIHE)=2271.523 E(IMPR)=360.451 E(VDW )=665.025 E(ELEC)=-18274.026 | | E(HARM)=0.000 E(CDIH)=14.238 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 | ------------------------------------------------------------------------------- NBONDS: found 633422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8510.383 E(kin)=4024.596 temperature=277.301 | | Etotal =-12534.978 grad(E)=25.998 E(BOND)=1516.472 E(ANGL)=1078.010 | | E(DIHE)=2267.390 E(IMPR)=271.053 E(VDW )=636.844 E(ELEC)=-18348.211 | | E(HARM)=0.000 E(CDIH)=10.586 E(NCS )=0.000 E(NOE )=32.877 | | 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)=-8346.775 E(kin)=4048.806 temperature=278.969 | | Etotal =-12395.581 grad(E)=26.272 E(BOND)=1527.096 E(ANGL)=1158.177 | | E(DIHE)=2263.849 E(IMPR)=280.346 E(VDW )=667.713 E(ELEC)=-18337.791 | | E(HARM)=0.000 E(CDIH)=13.360 E(NCS )=0.000 E(NOE )=31.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.712 E(kin)=43.697 temperature=3.011 | | Etotal =98.100 grad(E)=0.298 E(BOND)=28.488 E(ANGL)=47.387 | | E(DIHE)=4.277 E(IMPR)=18.559 E(VDW )=24.569 E(ELEC)=26.879 | | E(HARM)=0.000 E(CDIH)=2.642 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 | ------------------------------------------------------------------------------- NBONDS: found 633638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8607.356 E(kin)=4046.311 temperature=278.797 | | Etotal =-12653.667 grad(E)=25.726 E(BOND)=1503.601 E(ANGL)=1134.178 | | E(DIHE)=2254.509 E(IMPR)=254.334 E(VDW )=676.230 E(ELEC)=-18522.418 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=35.516 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8554.555 E(kin)=4003.447 temperature=275.844 | | Etotal =-12558.003 grad(E)=25.949 E(BOND)=1503.136 E(ANGL)=1130.456 | | E(DIHE)=2273.006 E(IMPR)=264.523 E(VDW )=675.024 E(ELEC)=-18447.642 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=30.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.161 E(kin)=32.542 temperature=2.242 | | Etotal =41.325 grad(E)=0.213 E(BOND)=20.491 E(ANGL)=22.714 | | E(DIHE)=10.242 E(IMPR)=9.427 E(VDW )=24.225 E(ELEC)=36.650 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=5.059 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8450.665 E(kin)=4026.127 temperature=277.407 | | Etotal =-12476.792 grad(E)=26.111 E(BOND)=1515.116 E(ANGL)=1144.317 | | E(DIHE)=2268.427 E(IMPR)=272.435 E(VDW )=671.369 E(ELEC)=-18392.716 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=30.839 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.170 E(kin)=44.705 temperature=3.080 | | Etotal =110.728 grad(E)=0.305 E(BOND)=27.554 E(ANGL)=39.659 | | E(DIHE)=9.086 E(IMPR)=16.710 E(VDW )=24.670 E(ELEC)=63.637 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8682.579 E(kin)=4001.600 temperature=275.717 | | Etotal =-12684.179 grad(E)=25.695 E(BOND)=1508.570 E(ANGL)=1134.994 | | E(DIHE)=2258.987 E(IMPR)=262.113 E(VDW )=824.147 E(ELEC)=-18721.217 | | E(HARM)=0.000 E(CDIH)=16.805 E(NCS )=0.000 E(NOE )=31.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8650.321 E(kin)=3999.314 temperature=275.559 | | Etotal =-12649.635 grad(E)=25.825 E(BOND)=1499.320 E(ANGL)=1111.155 | | E(DIHE)=2258.351 E(IMPR)=266.194 E(VDW )=769.384 E(ELEC)=-18601.687 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=30.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.889 E(kin)=30.324 temperature=2.089 | | Etotal =33.286 grad(E)=0.154 E(BOND)=11.986 E(ANGL)=18.151 | | E(DIHE)=4.854 E(IMPR)=13.612 E(VDW )=41.204 E(ELEC)=54.684 | | E(HARM)=0.000 E(CDIH)=3.664 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8517.217 E(kin)=4017.189 temperature=276.791 | | Etotal =-12534.406 grad(E)=26.016 E(BOND)=1509.851 E(ANGL)=1133.263 | | E(DIHE)=2265.069 E(IMPR)=270.355 E(VDW )=704.040 E(ELEC)=-18462.373 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=30.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.041 E(kin)=42.410 temperature=2.922 | | Etotal =123.215 grad(E)=0.297 E(BOND)=24.688 E(ANGL)=37.453 | | E(DIHE)=9.244 E(IMPR)=16.018 E(VDW )=55.736 E(ELEC)=115.761 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8657.982 E(kin)=3995.045 temperature=275.265 | | Etotal =-12653.027 grad(E)=25.794 E(BOND)=1482.876 E(ANGL)=1132.191 | | E(DIHE)=2263.658 E(IMPR)=267.089 E(VDW )=801.289 E(ELEC)=-18650.105 | | E(HARM)=0.000 E(CDIH)=17.219 E(NCS )=0.000 E(NOE )=32.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8701.408 E(kin)=3988.381 temperature=274.806 | | Etotal =-12689.789 grad(E)=25.708 E(BOND)=1496.192 E(ANGL)=1109.801 | | E(DIHE)=2250.618 E(IMPR)=268.568 E(VDW )=768.470 E(ELEC)=-18627.397 | | E(HARM)=0.000 E(CDIH)=13.948 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.511 E(kin)=27.051 temperature=1.864 | | Etotal =39.432 grad(E)=0.148 E(BOND)=19.632 E(ANGL)=20.143 | | E(DIHE)=8.407 E(IMPR)=10.550 E(VDW )=26.163 E(ELEC)=44.289 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=1.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8563.265 E(kin)=4009.987 temperature=276.295 | | Etotal =-12573.252 grad(E)=25.939 E(BOND)=1506.436 E(ANGL)=1127.397 | | E(DIHE)=2261.456 E(IMPR)=269.908 E(VDW )=720.148 E(ELEC)=-18503.629 | | E(HARM)=0.000 E(CDIH)=14.438 E(NCS )=0.000 E(NOE )=30.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.662 E(kin)=41.080 temperature=2.830 | | Etotal =127.680 grad(E)=0.299 E(BOND)=24.258 E(ANGL)=35.450 | | E(DIHE)=10.996 E(IMPR)=14.861 E(VDW )=57.266 E(ELEC)=125.088 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=3.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.05496 -0.05066 0.01042 ang. mom. [amu A/ps] :-270104.90617 34804.94566 114306.52764 kin. ener. [Kcal/mol] : 1.65691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8916.539 E(kin)=3639.539 temperature=250.770 | | Etotal =-12556.078 grad(E)=26.263 E(BOND)=1458.834 E(ANGL)=1170.099 | | E(DIHE)=2263.658 E(IMPR)=350.171 E(VDW )=801.289 E(ELEC)=-18650.105 | | E(HARM)=0.000 E(CDIH)=17.219 E(NCS )=0.000 E(NOE )=32.757 | | 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 636200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9414.852 E(kin)=3639.133 temperature=250.742 | | Etotal =-13053.984 grad(E)=25.089 E(BOND)=1428.796 E(ANGL)=1044.635 | | E(DIHE)=2252.218 E(IMPR)=260.255 E(VDW )=740.674 E(ELEC)=-18822.036 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=27.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9221.115 E(kin)=3689.211 temperature=254.193 | | Etotal =-12910.325 grad(E)=25.213 E(BOND)=1431.622 E(ANGL)=1078.634 | | E(DIHE)=2256.642 E(IMPR)=270.989 E(VDW )=708.787 E(ELEC)=-18701.370 | | E(HARM)=0.000 E(CDIH)=15.960 E(NCS )=0.000 E(NOE )=28.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.764 E(kin)=35.941 temperature=2.476 | | Etotal =131.813 grad(E)=0.305 E(BOND)=24.582 E(ANGL)=37.157 | | E(DIHE)=8.373 E(IMPR)=15.517 E(VDW )=40.869 E(ELEC)=64.350 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=2.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9522.363 E(kin)=3602.588 temperature=248.224 | | Etotal =-13124.951 grad(E)=24.729 E(BOND)=1411.899 E(ANGL)=1033.445 | | E(DIHE)=2252.435 E(IMPR)=262.655 E(VDW )=834.408 E(ELEC)=-18960.602 | | E(HARM)=0.000 E(CDIH)=11.421 E(NCS )=0.000 E(NOE )=29.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9495.743 E(kin)=3639.753 temperature=250.785 | | Etotal =-13135.496 grad(E)=24.764 E(BOND)=1405.273 E(ANGL)=1040.384 | | E(DIHE)=2246.901 E(IMPR)=255.064 E(VDW )=809.786 E(ELEC)=-18936.176 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=30.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.267 E(kin)=25.607 temperature=1.764 | | Etotal =33.808 grad(E)=0.203 E(BOND)=21.507 E(ANGL)=13.480 | | E(DIHE)=4.451 E(IMPR)=6.834 E(VDW )=39.127 E(ELEC)=58.274 | | E(HARM)=0.000 E(CDIH)=3.182 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9358.429 E(kin)=3664.482 temperature=252.489 | | Etotal =-13022.911 grad(E)=24.989 E(BOND)=1418.447 E(ANGL)=1059.509 | | E(DIHE)=2251.771 E(IMPR)=263.027 E(VDW )=759.286 E(ELEC)=-18818.773 | | E(HARM)=0.000 E(CDIH)=14.546 E(NCS )=0.000 E(NOE )=29.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.481 E(kin)=39.815 temperature=2.743 | | Etotal =148.102 grad(E)=0.343 E(BOND)=26.589 E(ANGL)=33.867 | | E(DIHE)=8.288 E(IMPR)=14.393 E(VDW )=64.426 E(ELEC)=132.483 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=2.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9596.547 E(kin)=3644.910 temperature=251.140 | | Etotal =-13241.457 grad(E)=24.620 E(BOND)=1395.667 E(ANGL)=1026.820 | | E(DIHE)=2254.645 E(IMPR)=239.549 E(VDW )=830.453 E(ELEC)=-19034.404 | | E(HARM)=0.000 E(CDIH)=12.135 E(NCS )=0.000 E(NOE )=33.678 | | 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)=-9538.310 E(kin)=3638.992 temperature=250.732 | | Etotal =-13177.302 grad(E)=24.673 E(BOND)=1399.833 E(ANGL)=1040.850 | | E(DIHE)=2262.920 E(IMPR)=254.748 E(VDW )=839.623 E(ELEC)=-19020.850 | | E(HARM)=0.000 E(CDIH)=13.340 E(NCS )=0.000 E(NOE )=32.234 | | 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)=26.390 E(kin)=26.870 temperature=1.851 | | Etotal =41.010 grad(E)=0.223 E(BOND)=22.507 E(ANGL)=17.775 | | E(DIHE)=4.147 E(IMPR)=10.792 E(VDW )=11.127 E(ELEC)=32.003 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=2.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9418.389 E(kin)=3655.985 temperature=251.903 | | Etotal =-13074.375 grad(E)=24.883 E(BOND)=1412.243 E(ANGL)=1053.289 | | E(DIHE)=2255.488 E(IMPR)=260.267 E(VDW )=786.065 E(ELEC)=-18886.132 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=30.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.888 E(kin)=37.972 temperature=2.616 | | Etotal =143.110 grad(E)=0.342 E(BOND)=26.780 E(ANGL)=30.779 | | E(DIHE)=8.896 E(IMPR)=13.862 E(VDW )=65.136 E(ELEC)=145.317 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=3.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9589.856 E(kin)=3616.115 temperature=249.156 | | Etotal =-13205.970 grad(E)=24.757 E(BOND)=1381.334 E(ANGL)=1097.275 | | E(DIHE)=2261.312 E(IMPR)=250.864 E(VDW )=897.425 E(ELEC)=-19139.648 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=34.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9627.620 E(kin)=3627.183 temperature=249.919 | | Etotal =-13254.803 grad(E)=24.550 E(BOND)=1391.382 E(ANGL)=1037.837 | | E(DIHE)=2263.599 E(IMPR)=248.188 E(VDW )=842.851 E(ELEC)=-19084.662 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=32.688 | | 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)=17.018 E(kin)=22.619 temperature=1.558 | | Etotal =27.932 grad(E)=0.154 E(BOND)=23.125 E(ANGL)=24.203 | | E(DIHE)=7.970 E(IMPR)=10.106 E(VDW )=33.985 E(ELEC)=35.732 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=2.116 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9470.697 E(kin)=3648.785 temperature=251.407 | | Etotal =-13119.482 grad(E)=24.800 E(BOND)=1407.027 E(ANGL)=1049.426 | | E(DIHE)=2257.515 E(IMPR)=257.247 E(VDW )=800.262 E(ELEC)=-18935.764 | | E(HARM)=0.000 E(CDIH)=13.937 E(NCS )=0.000 E(NOE )=30.868 | | 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)=171.524 E(kin)=36.944 temperature=2.545 | | Etotal =147.171 grad(E)=0.339 E(BOND)=27.444 E(ANGL)=30.028 | | E(DIHE)=9.358 E(IMPR)=14.036 E(VDW )=63.838 E(ELEC)=153.451 | | E(HARM)=0.000 E(CDIH)=3.035 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.02654 0.00941 -0.03760 ang. mom. [amu A/ps] : -2338.13659 162421.36536-167434.18574 kin. ener. [Kcal/mol] : 0.64193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9830.901 E(kin)=3279.492 temperature=225.962 | | Etotal =-13110.394 grad(E)=25.448 E(BOND)=1360.344 E(ANGL)=1136.227 | | E(DIHE)=2261.312 E(IMPR)=328.477 E(VDW )=897.425 E(ELEC)=-19139.648 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=34.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10266.221 E(kin)=3258.468 temperature=224.514 | | Etotal =-13524.689 grad(E)=24.395 E(BOND)=1357.535 E(ANGL)=985.938 | | E(DIHE)=2263.084 E(IMPR)=244.045 E(VDW )=904.368 E(ELEC)=-19331.216 | | E(HARM)=0.000 E(CDIH)=17.650 E(NCS )=0.000 E(NOE )=33.906 | | 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)=-10127.628 E(kin)=3317.901 temperature=228.609 | | Etotal =-13445.529 grad(E)=24.483 E(BOND)=1357.479 E(ANGL)=1000.098 | | E(DIHE)=2261.495 E(IMPR)=249.983 E(VDW )=889.402 E(ELEC)=-19255.819 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=37.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.928 E(kin)=39.145 temperature=2.697 | | Etotal =106.598 grad(E)=0.260 E(BOND)=33.069 E(ANGL)=32.982 | | E(DIHE)=3.383 E(IMPR)=11.704 E(VDW )=29.445 E(ELEC)=79.033 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10415.819 E(kin)=3253.680 temperature=224.184 | | Etotal =-13669.498 grad(E)=23.902 E(BOND)=1334.952 E(ANGL)=967.643 | | E(DIHE)=2247.492 E(IMPR)=244.466 E(VDW )=857.569 E(ELEC)=-19369.409 | | E(HARM)=0.000 E(CDIH)=16.649 E(NCS )=0.000 E(NOE )=31.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10350.208 E(kin)=3283.683 temperature=226.251 | | Etotal =-13633.891 grad(E)=24.069 E(BOND)=1334.278 E(ANGL)=970.186 | | E(DIHE)=2262.310 E(IMPR)=239.955 E(VDW )=879.786 E(ELEC)=-19364.477 | | E(HARM)=0.000 E(CDIH)=13.817 E(NCS )=0.000 E(NOE )=30.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.498 E(kin)=23.774 temperature=1.638 | | Etotal =43.080 grad(E)=0.218 E(BOND)=21.910 E(ANGL)=16.060 | | E(DIHE)=7.517 E(IMPR)=7.571 E(VDW )=19.798 E(ELEC)=18.746 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=2.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10238.918 E(kin)=3300.792 temperature=227.430 | | Etotal =-13539.710 grad(E)=24.276 E(BOND)=1345.879 E(ANGL)=985.142 | | E(DIHE)=2261.902 E(IMPR)=244.969 E(VDW )=884.594 E(ELEC)=-19310.148 | | E(HARM)=0.000 E(CDIH)=13.858 E(NCS )=0.000 E(NOE )=34.094 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.998 E(kin)=36.627 temperature=2.524 | | Etotal =124.417 grad(E)=0.317 E(BOND)=30.354 E(ANGL)=29.943 | | E(DIHE)=5.843 E(IMPR)=11.058 E(VDW )=25.546 E(ELEC)=79.060 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10345.219 E(kin)=3290.138 temperature=226.696 | | Etotal =-13635.357 grad(E)=24.165 E(BOND)=1345.421 E(ANGL)=946.909 | | E(DIHE)=2252.482 E(IMPR)=228.113 E(VDW )=848.302 E(ELEC)=-19292.653 | | E(HARM)=0.000 E(CDIH)=13.671 E(NCS )=0.000 E(NOE )=22.399 | | 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)=-10366.516 E(kin)=3257.850 temperature=224.471 | | Etotal =-13624.365 grad(E)=24.054 E(BOND)=1336.469 E(ANGL)=967.208 | | E(DIHE)=2246.485 E(IMPR)=249.583 E(VDW )=892.750 E(ELEC)=-19361.423 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=31.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.514 E(kin)=22.399 temperature=1.543 | | Etotal =29.986 grad(E)=0.184 E(BOND)=24.270 E(ANGL)=11.869 | | E(DIHE)=5.535 E(IMPR)=11.153 E(VDW )=17.000 E(ELEC)=36.250 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=4.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10281.450 E(kin)=3286.478 temperature=226.444 | | Etotal =-13567.928 grad(E)=24.202 E(BOND)=1342.742 E(ANGL)=979.164 | | E(DIHE)=2256.763 E(IMPR)=246.507 E(VDW )=887.313 E(ELEC)=-19327.240 | | E(HARM)=0.000 E(CDIH)=13.753 E(NCS )=0.000 E(NOE )=33.069 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.097 E(kin)=38.358 temperature=2.643 | | Etotal =110.508 grad(E)=0.299 E(BOND)=28.814 E(ANGL)=26.761 | | E(DIHE)=9.262 E(IMPR)=11.301 E(VDW )=23.370 E(ELEC)=72.036 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=5.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10392.092 E(kin)=3324.165 temperature=229.040 | | Etotal =-13716.257 grad(E)=23.659 E(BOND)=1311.051 E(ANGL)=958.281 | | E(DIHE)=2255.897 E(IMPR)=244.955 E(VDW )=917.113 E(ELEC)=-19453.055 | | E(HARM)=0.000 E(CDIH)=17.012 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)=-10378.449 E(kin)=3271.608 temperature=225.419 | | Etotal =-13650.057 grad(E)=24.021 E(BOND)=1333.697 E(ANGL)=968.171 | | E(DIHE)=2249.448 E(IMPR)=239.637 E(VDW )=869.782 E(ELEC)=-19353.036 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=29.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.047 E(kin)=20.642 temperature=1.422 | | Etotal =21.489 grad(E)=0.139 E(BOND)=27.326 E(ANGL)=16.041 | | E(DIHE)=4.044 E(IMPR)=9.808 E(VDW )=29.617 E(ELEC)=50.737 | | E(HARM)=0.000 E(CDIH)=2.288 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 200 steps ----------------------------- | E(kin)+E(total)=-10305.700 E(kin)=3282.761 temperature=226.187 | | Etotal =-13588.461 grad(E)=24.157 E(BOND)=1340.481 E(ANGL)=976.416 | | E(DIHE)=2254.935 E(IMPR)=244.790 E(VDW )=882.930 E(ELEC)=-19333.689 | | E(HARM)=0.000 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=32.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.900 E(kin)=35.377 temperature=2.438 | | Etotal =102.660 grad(E)=0.279 E(BOND)=28.718 E(ANGL)=24.982 | | E(DIHE)=8.858 E(IMPR)=11.344 E(VDW )=26.202 E(ELEC)=68.266 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=4.959 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.03091 0.06348 -0.02493 ang. mom. [amu A/ps] : -84440.03031 -82959.94281 -37629.68230 kin. ener. [Kcal/mol] : 1.63097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10809.013 E(kin)=2875.000 temperature=198.092 | | Etotal =-13684.013 grad(E)=23.813 E(BOND)=1291.798 E(ANGL)=991.911 | | E(DIHE)=2255.897 E(IMPR)=262.822 E(VDW )=917.113 E(ELEC)=-19453.055 | | E(HARM)=0.000 E(CDIH)=17.012 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 | ------------------------------------------------------------------------------- NBONDS: found 643909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11137.449 E(kin)=2914.413 temperature=200.808 | | Etotal =-14051.862 grad(E)=23.107 E(BOND)=1270.654 E(ANGL)=880.487 | | E(DIHE)=2250.017 E(IMPR)=218.521 E(VDW )=903.723 E(ELEC)=-19610.299 | | E(HARM)=0.000 E(CDIH)=11.605 E(NCS )=0.000 E(NOE )=23.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10991.667 E(kin)=2944.065 temperature=202.851 | | Etotal =-13935.731 grad(E)=23.065 E(BOND)=1268.839 E(ANGL)=901.197 | | E(DIHE)=2249.096 E(IMPR)=225.879 E(VDW )=911.573 E(ELEC)=-19537.242 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=32.633 | | 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)=100.913 E(kin)=25.600 temperature=1.764 | | Etotal =94.943 grad(E)=0.311 E(BOND)=16.105 E(ANGL)=29.108 | | E(DIHE)=3.285 E(IMPR)=13.943 E(VDW )=6.354 E(ELEC)=50.798 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11243.580 E(kin)=2945.400 temperature=202.943 | | Etotal =-14188.980 grad(E)=22.542 E(BOND)=1229.733 E(ANGL)=864.899 | | E(DIHE)=2257.322 E(IMPR)=231.231 E(VDW )=981.473 E(ELEC)=-19797.554 | | E(HARM)=0.000 E(CDIH)=11.268 E(NCS )=0.000 E(NOE )=32.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11183.653 E(kin)=2915.932 temperature=200.912 | | Etotal =-14099.585 grad(E)=22.679 E(BOND)=1246.244 E(ANGL)=871.373 | | E(DIHE)=2249.286 E(IMPR)=229.627 E(VDW )=945.734 E(ELEC)=-19683.199 | | E(HARM)=0.000 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=29.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.931 E(kin)=21.748 temperature=1.498 | | Etotal =36.958 grad(E)=0.194 E(BOND)=17.600 E(ANGL)=13.871 | | E(DIHE)=4.553 E(IMPR)=9.446 E(VDW )=57.870 E(ELEC)=82.308 | | E(HARM)=0.000 E(CDIH)=2.440 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11087.660 E(kin)=2929.998 temperature=201.882 | | Etotal =-14017.658 grad(E)=22.872 E(BOND)=1257.542 E(ANGL)=886.285 | | E(DIHE)=2249.191 E(IMPR)=227.753 E(VDW )=928.654 E(ELEC)=-19610.220 | | E(HARM)=0.000 E(CDIH)=11.943 E(NCS )=0.000 E(NOE )=31.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.800 E(kin)=27.605 temperature=1.902 | | Etotal =109.096 grad(E)=0.323 E(BOND)=20.303 E(ANGL)=27.244 | | E(DIHE)=3.971 E(IMPR)=12.055 E(VDW )=44.569 E(ELEC)=100.017 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=4.367 | | 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 645458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11286.018 E(kin)=2907.123 temperature=200.305 | | Etotal =-14193.141 grad(E)=22.324 E(BOND)=1229.154 E(ANGL)=856.632 | | E(DIHE)=2250.291 E(IMPR)=212.449 E(VDW )=1048.974 E(ELEC)=-19840.648 | | E(HARM)=0.000 E(CDIH)=19.092 E(NCS )=0.000 E(NOE )=30.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11278.247 E(kin)=2906.503 temperature=200.263 | | Etotal =-14184.750 grad(E)=22.498 E(BOND)=1238.230 E(ANGL)=867.820 | | E(DIHE)=2253.060 E(IMPR)=220.611 E(VDW )=1023.620 E(ELEC)=-19830.398 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=29.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.022 E(kin)=16.385 temperature=1.129 | | Etotal =16.519 grad(E)=0.130 E(BOND)=13.282 E(ANGL)=15.364 | | E(DIHE)=3.710 E(IMPR)=6.880 E(VDW )=17.713 E(ELEC)=22.057 | | E(HARM)=0.000 E(CDIH)=2.404 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)=-11151.189 E(kin)=2922.167 temperature=201.342 | | Etotal =-14073.355 grad(E)=22.747 E(BOND)=1251.105 E(ANGL)=880.130 | | E(DIHE)=2250.480 E(IMPR)=225.372 E(VDW )=960.309 E(ELEC)=-19683.613 | | E(HARM)=0.000 E(CDIH)=12.303 E(NCS )=0.000 E(NOE )=30.558 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.570 E(kin)=26.836 temperature=1.849 | | Etotal =119.290 grad(E)=0.326 E(BOND)=20.408 E(ANGL)=25.481 | | E(DIHE)=4.293 E(IMPR)=11.135 E(VDW )=58.592 E(ELEC)=132.680 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=4.083 | | 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 646541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11272.847 E(kin)=2898.264 temperature=199.695 | | Etotal =-14171.111 grad(E)=22.547 E(BOND)=1232.139 E(ANGL)=876.124 | | E(DIHE)=2248.240 E(IMPR)=217.353 E(VDW )=1089.187 E(ELEC)=-19880.929 | | E(HARM)=0.000 E(CDIH)=15.875 E(NCS )=0.000 E(NOE )=30.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11300.184 E(kin)=2901.044 temperature=199.887 | | Etotal =-14201.228 grad(E)=22.445 E(BOND)=1235.954 E(ANGL)=860.488 | | E(DIHE)=2249.001 E(IMPR)=214.736 E(VDW )=1026.936 E(ELEC)=-19835.072 | | E(HARM)=0.000 E(CDIH)=13.520 E(NCS )=0.000 E(NOE )=33.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.981 E(kin)=19.224 temperature=1.325 | | Etotal =22.192 grad(E)=0.107 E(BOND)=16.680 E(ANGL)=13.919 | | E(DIHE)=4.884 E(IMPR)=7.558 E(VDW )=35.616 E(ELEC)=21.657 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=2.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11188.438 E(kin)=2916.886 temperature=200.978 | | Etotal =-14105.324 grad(E)=22.672 E(BOND)=1247.317 E(ANGL)=875.219 | | E(DIHE)=2250.110 E(IMPR)=222.713 E(VDW )=976.966 E(ELEC)=-19721.478 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=31.221 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.586 E(kin)=26.761 temperature=1.844 | | Etotal =117.735 grad(E)=0.316 E(BOND)=20.615 E(ANGL)=24.652 | | E(DIHE)=4.494 E(IMPR)=11.335 E(VDW )=61.026 E(ELEC)=132.746 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=3.853 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.01767 0.01475 0.01646 ang. mom. [amu A/ps] : 168079.43067 -59617.37647 -977.61054 kin. ener. [Kcal/mol] : 0.23302 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11581.342 E(kin)=2569.167 temperature=177.020 | | Etotal =-14150.510 grad(E)=22.631 E(BOND)=1213.684 E(ANGL)=908.355 | | E(DIHE)=2248.240 E(IMPR)=224.178 E(VDW )=1089.187 E(ELEC)=-19880.929 | | E(HARM)=0.000 E(CDIH)=15.875 E(NCS )=0.000 E(NOE )=30.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12004.306 E(kin)=2533.742 temperature=174.579 | | Etotal =-14538.048 grad(E)=21.434 E(BOND)=1190.311 E(ANGL)=780.569 | | E(DIHE)=2239.352 E(IMPR)=194.057 E(VDW )=1092.569 E(ELEC)=-20085.428 | | E(HARM)=0.000 E(CDIH)=20.824 E(NCS )=0.000 E(NOE )=29.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11846.272 E(kin)=2590.404 temperature=178.483 | | Etotal =-14436.676 grad(E)=21.576 E(BOND)=1192.961 E(ANGL)=804.584 | | E(DIHE)=2247.239 E(IMPR)=202.950 E(VDW )=1056.063 E(ELEC)=-19984.942 | | E(HARM)=0.000 E(CDIH)=15.329 E(NCS )=0.000 E(NOE )=29.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.263 E(kin)=30.005 temperature=2.067 | | Etotal =116.241 grad(E)=0.304 E(BOND)=23.255 E(ANGL)=31.442 | | E(DIHE)=6.982 E(IMPR)=6.906 E(VDW )=37.976 E(ELEC)=77.054 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=1.863 | | 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 647491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12088.212 E(kin)=2537.229 temperature=174.819 | | Etotal =-14625.441 grad(E)=21.165 E(BOND)=1160.732 E(ANGL)=775.755 | | E(DIHE)=2251.167 E(IMPR)=206.308 E(VDW )=1033.023 E(ELEC)=-20102.694 | | E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=37.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12046.443 E(kin)=2550.214 temperature=175.714 | | Etotal =-14596.658 grad(E)=21.119 E(BOND)=1171.327 E(ANGL)=769.201 | | E(DIHE)=2250.830 E(IMPR)=198.914 E(VDW )=1061.986 E(ELEC)=-20095.107 | | E(HARM)=0.000 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=33.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.042 E(kin)=21.644 temperature=1.491 | | Etotal =28.568 grad(E)=0.158 E(BOND)=33.030 E(ANGL)=12.171 | | E(DIHE)=5.116 E(IMPR)=6.280 E(VDW )=20.785 E(ELEC)=26.945 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=3.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11946.358 E(kin)=2570.309 temperature=177.098 | | Etotal =-14516.667 grad(E)=21.348 E(BOND)=1182.144 E(ANGL)=786.893 | | E(DIHE)=2249.034 E(IMPR)=200.932 E(VDW )=1059.024 E(ELEC)=-20040.025 | | E(HARM)=0.000 E(CDIH)=14.135 E(NCS )=0.000 E(NOE )=31.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.800 E(kin)=32.987 temperature=2.273 | | Etotal =116.459 grad(E)=0.333 E(BOND)=30.543 E(ANGL)=29.688 | | E(DIHE)=6.378 E(IMPR)=6.902 E(VDW )=30.755 E(ELEC)=79.786 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=3.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12140.749 E(kin)=2519.640 temperature=173.607 | | Etotal =-14660.388 grad(E)=21.159 E(BOND)=1151.990 E(ANGL)=787.813 | | E(DIHE)=2252.525 E(IMPR)=179.679 E(VDW )=1034.371 E(ELEC)=-20108.101 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=28.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12114.326 E(kin)=2546.177 temperature=175.436 | | Etotal =-14660.503 grad(E)=20.943 E(BOND)=1163.101 E(ANGL)=777.646 | | E(DIHE)=2248.300 E(IMPR)=193.045 E(VDW )=1075.747 E(ELEC)=-20162.960 | | E(HARM)=0.000 E(CDIH)=13.620 E(NCS )=0.000 E(NOE )=30.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.843 E(kin)=17.467 temperature=1.203 | | Etotal =25.776 grad(E)=0.215 E(BOND)=25.842 E(ANGL)=13.159 | | E(DIHE)=3.513 E(IMPR)=6.918 E(VDW )=22.262 E(ELEC)=39.383 | | E(HARM)=0.000 E(CDIH)=2.103 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)=-12002.347 E(kin)=2562.265 temperature=176.544 | | Etotal =-14564.612 grad(E)=21.213 E(BOND)=1175.797 E(ANGL)=783.810 | | E(DIHE)=2248.789 E(IMPR)=198.303 E(VDW )=1064.599 E(ELEC)=-20081.003 | | E(HARM)=0.000 E(CDIH)=13.963 E(NCS )=0.000 E(NOE )=31.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.392 E(kin)=30.928 temperature=2.131 | | Etotal =117.732 grad(E)=0.354 E(BOND)=30.416 E(ANGL)=25.774 | | E(DIHE)=5.600 E(IMPR)=7.844 E(VDW )=29.290 E(ELEC)=90.107 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12115.915 E(kin)=2539.943 temperature=175.006 | | Etotal =-14655.858 grad(E)=21.131 E(BOND)=1128.279 E(ANGL)=769.858 | | E(DIHE)=2256.423 E(IMPR)=210.058 E(VDW )=1121.296 E(ELEC)=-20181.378 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=27.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12136.389 E(kin)=2537.485 temperature=174.837 | | Etotal =-14673.874 grad(E)=20.874 E(BOND)=1160.163 E(ANGL)=771.990 | | E(DIHE)=2253.283 E(IMPR)=193.109 E(VDW )=1065.585 E(ELEC)=-20159.129 | | E(HARM)=0.000 E(CDIH)=10.760 E(NCS )=0.000 E(NOE )=30.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.412 E(kin)=16.751 temperature=1.154 | | Etotal =19.204 grad(E)=0.237 E(BOND)=25.738 E(ANGL)=16.178 | | E(DIHE)=3.242 E(IMPR)=8.657 E(VDW )=23.240 E(ELEC)=30.151 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=2.771 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12035.858 E(kin)=2556.070 temperature=176.117 | | Etotal =-14591.928 grad(E)=21.128 E(BOND)=1171.888 E(ANGL)=780.855 | | E(DIHE)=2249.913 E(IMPR)=197.005 E(VDW )=1064.845 E(ELEC)=-20100.535 | | E(HARM)=0.000 E(CDIH)=13.162 E(NCS )=0.000 E(NOE )=30.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.997 E(kin)=30.045 temperature=2.070 | | Etotal =112.810 grad(E)=0.360 E(BOND)=30.088 E(ANGL)=24.287 | | E(DIHE)=5.471 E(IMPR)=8.363 E(VDW )=27.904 E(ELEC)=86.378 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=3.139 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.00617 0.01214 0.02168 ang. mom. [amu A/ps] : 191052.29770 7557.67851 -60179.81157 kin. ener. [Kcal/mol] : 0.19070 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12459.446 E(kin)=2168.285 temperature=149.398 | | Etotal =-14627.732 grad(E)=21.274 E(BOND)=1119.607 E(ANGL)=798.787 | | E(DIHE)=2256.423 E(IMPR)=217.927 E(VDW )=1121.296 E(ELEC)=-20181.378 | | E(HARM)=0.000 E(CDIH)=11.961 E(NCS )=0.000 E(NOE )=27.646 | | 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 650091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12881.731 E(kin)=2196.601 temperature=151.349 | | Etotal =-15078.333 grad(E)=19.484 E(BOND)=1090.610 E(ANGL)=689.224 | | E(DIHE)=2248.459 E(IMPR)=174.998 E(VDW )=1073.643 E(ELEC)=-20398.127 | | E(HARM)=0.000 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=31.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12704.005 E(kin)=2228.790 temperature=153.567 | | Etotal =-14932.794 grad(E)=19.863 E(BOND)=1101.347 E(ANGL)=715.011 | | E(DIHE)=2249.163 E(IMPR)=178.300 E(VDW )=1099.503 E(ELEC)=-20318.696 | | E(HARM)=0.000 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=31.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.723 E(kin)=24.778 temperature=1.707 | | Etotal =108.576 grad(E)=0.377 E(BOND)=23.264 E(ANGL)=25.011 | | E(DIHE)=3.792 E(IMPR)=10.129 E(VDW )=13.173 E(ELEC)=67.803 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=2.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12939.025 E(kin)=2187.506 temperature=150.723 | | Etotal =-15126.531 grad(E)=19.488 E(BOND)=1087.885 E(ANGL)=674.875 | | E(DIHE)=2253.101 E(IMPR)=178.330 E(VDW )=1127.785 E(ELEC)=-20492.878 | | E(HARM)=0.000 E(CDIH)=12.355 E(NCS )=0.000 E(NOE )=32.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12919.856 E(kin)=2183.662 temperature=150.458 | | Etotal =-15103.518 grad(E)=19.416 E(BOND)=1085.258 E(ANGL)=685.460 | | E(DIHE)=2248.754 E(IMPR)=173.781 E(VDW )=1122.597 E(ELEC)=-20461.020 | | E(HARM)=0.000 E(CDIH)=12.640 E(NCS )=0.000 E(NOE )=29.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.262 E(kin)=13.842 temperature=0.954 | | Etotal =15.844 grad(E)=0.162 E(BOND)=17.730 E(ANGL)=12.945 | | E(DIHE)=4.029 E(IMPR)=7.847 E(VDW )=20.795 E(ELEC)=33.188 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=1.441 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12811.930 E(kin)=2206.226 temperature=152.013 | | Etotal =-15018.156 grad(E)=19.640 E(BOND)=1093.303 E(ANGL)=700.235 | | E(DIHE)=2248.959 E(IMPR)=176.040 E(VDW )=1111.050 E(ELEC)=-20389.858 | | E(HARM)=0.000 E(CDIH)=11.925 E(NCS )=0.000 E(NOE )=30.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.316 E(kin)=30.198 temperature=2.081 | | Etotal =115.354 grad(E)=0.366 E(BOND)=22.192 E(ANGL)=24.797 | | E(DIHE)=3.918 E(IMPR)=9.338 E(VDW )=20.888 E(ELEC)=88.957 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=2.191 | | 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 651635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12972.548 E(kin)=2164.879 temperature=149.164 | | Etotal =-15137.427 grad(E)=19.422 E(BOND)=1069.967 E(ANGL)=674.868 | | E(DIHE)=2250.372 E(IMPR)=177.509 E(VDW )=1199.280 E(ELEC)=-20548.758 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=25.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12958.979 E(kin)=2180.681 temperature=150.252 | | Etotal =-15139.660 grad(E)=19.316 E(BOND)=1080.149 E(ANGL)=666.686 | | E(DIHE)=2248.489 E(IMPR)=179.098 E(VDW )=1169.490 E(ELEC)=-20524.334 | | E(HARM)=0.000 E(CDIH)=12.183 E(NCS )=0.000 E(NOE )=28.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.964 E(kin)=12.909 temperature=0.889 | | Etotal =14.470 grad(E)=0.138 E(BOND)=18.903 E(ANGL)=12.331 | | E(DIHE)=5.526 E(IMPR)=6.717 E(VDW )=24.273 E(ELEC)=30.176 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=2.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12860.947 E(kin)=2197.711 temperature=151.426 | | Etotal =-15058.657 grad(E)=19.532 E(BOND)=1088.918 E(ANGL)=689.052 | | E(DIHE)=2248.802 E(IMPR)=177.060 E(VDW )=1130.530 E(ELEC)=-20434.683 | | E(HARM)=0.000 E(CDIH)=12.011 E(NCS )=0.000 E(NOE )=29.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.613 E(kin)=28.434 temperature=1.959 | | Etotal =110.551 grad(E)=0.345 E(BOND)=22.043 E(ANGL)=26.660 | | E(DIHE)=4.523 E(IMPR)=8.675 E(VDW )=35.302 E(ELEC)=97.968 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=2.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12967.268 E(kin)=2190.812 temperature=150.950 | | Etotal =-15158.080 grad(E)=19.217 E(BOND)=1052.436 E(ANGL)=686.540 | | E(DIHE)=2252.787 E(IMPR)=166.558 E(VDW )=1180.410 E(ELEC)=-20537.331 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=29.588 | | 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)=-12960.677 E(kin)=2176.938 temperature=149.995 | | Etotal =-15137.615 grad(E)=19.299 E(BOND)=1080.422 E(ANGL)=683.730 | | E(DIHE)=2250.625 E(IMPR)=173.980 E(VDW )=1183.564 E(ELEC)=-20548.359 | | E(HARM)=0.000 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=27.504 | | 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)=9.498 E(kin)=14.245 temperature=0.981 | | Etotal =16.954 grad(E)=0.217 E(BOND)=16.599 E(ANGL)=12.728 | | E(DIHE)=3.303 E(IMPR)=5.424 E(VDW )=14.439 E(ELEC)=27.805 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=3.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12885.879 E(kin)=2192.518 temperature=151.068 | | Etotal =-15078.397 grad(E)=19.474 E(BOND)=1086.794 E(ANGL)=687.721 | | E(DIHE)=2249.258 E(IMPR)=176.290 E(VDW )=1143.789 E(ELEC)=-20463.102 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=29.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.789 E(kin)=27.166 temperature=1.872 | | Etotal =102.014 grad(E)=0.334 E(BOND)=21.138 E(ANGL)=24.059 | | E(DIHE)=4.324 E(IMPR)=8.097 E(VDW )=38.912 E(ELEC)=99.068 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=2.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.00085 0.00259 0.00783 ang. mom. [amu A/ps] : 108223.50954-120915.44841 -13934.24757 kin. ener. [Kcal/mol] : 0.01999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13283.890 E(kin)=1842.492 temperature=126.951 | | Etotal =-15126.381 grad(E)=19.426 E(BOND)=1052.436 E(ANGL)=714.119 | | E(DIHE)=2252.787 E(IMPR)=170.679 E(VDW )=1180.410 E(ELEC)=-20537.331 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=29.588 | | 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 655072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13681.035 E(kin)=1847.186 temperature=127.274 | | Etotal =-15528.221 grad(E)=18.120 E(BOND)=993.662 E(ANGL)=600.995 | | E(DIHE)=2249.749 E(IMPR)=160.439 E(VDW )=1204.860 E(ELEC)=-20783.601 | | E(HARM)=0.000 E(CDIH)=12.561 E(NCS )=0.000 E(NOE )=33.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13529.931 E(kin)=1862.855 temperature=128.354 | | Etotal =-15392.786 grad(E)=18.308 E(BOND)=1016.121 E(ANGL)=627.445 | | E(DIHE)=2251.491 E(IMPR)=165.770 E(VDW )=1181.175 E(ELEC)=-20675.092 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=29.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.360 E(kin)=24.784 temperature=1.708 | | Etotal =96.817 grad(E)=0.325 E(BOND)=19.764 E(ANGL)=23.416 | | E(DIHE)=6.259 E(IMPR)=6.737 E(VDW )=18.545 E(ELEC)=65.789 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13734.540 E(kin)=1795.745 temperature=123.730 | | Etotal =-15530.285 grad(E)=18.182 E(BOND)=1017.064 E(ANGL)=615.511 | | E(DIHE)=2248.538 E(IMPR)=159.176 E(VDW )=1201.083 E(ELEC)=-20817.521 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=34.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13718.782 E(kin)=1819.575 temperature=125.372 | | Etotal =-15538.357 grad(E)=17.856 E(BOND)=999.347 E(ANGL)=602.214 | | E(DIHE)=2252.322 E(IMPR)=162.765 E(VDW )=1198.481 E(ELEC)=-20796.334 | | E(HARM)=0.000 E(CDIH)=10.850 E(NCS )=0.000 E(NOE )=31.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.764 E(kin)=14.635 temperature=1.008 | | Etotal =15.636 grad(E)=0.207 E(BOND)=14.269 E(ANGL)=9.537 | | E(DIHE)=6.836 E(IMPR)=7.054 E(VDW )=13.315 E(ELEC)=23.168 | | E(HARM)=0.000 E(CDIH)=1.665 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13624.356 E(kin)=1841.215 temperature=126.863 | | Etotal =-15465.572 grad(E)=18.082 E(BOND)=1007.734 E(ANGL)=614.829 | | E(DIHE)=2251.907 E(IMPR)=164.268 E(VDW )=1189.828 E(ELEC)=-20735.713 | | E(HARM)=0.000 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=30.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.012 E(kin)=29.707 temperature=2.047 | | Etotal =100.532 grad(E)=0.354 E(BOND)=19.169 E(ANGL)=21.881 | | E(DIHE)=6.567 E(IMPR)=7.060 E(VDW )=18.316 E(ELEC)=78.150 | | E(HARM)=0.000 E(CDIH)=1.624 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 655187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13783.895 E(kin)=1821.018 temperature=125.471 | | Etotal =-15604.913 grad(E)=17.743 E(BOND)=995.882 E(ANGL)=607.254 | | E(DIHE)=2253.441 E(IMPR)=155.821 E(VDW )=1209.867 E(ELEC)=-20865.702 | | E(HARM)=0.000 E(CDIH)=7.664 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)=-13761.347 E(kin)=1820.653 temperature=125.446 | | Etotal =-15582.001 grad(E)=17.751 E(BOND)=996.066 E(ANGL)=608.079 | | E(DIHE)=2252.559 E(IMPR)=154.159 E(VDW )=1220.372 E(ELEC)=-20855.324 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=30.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.247 E(kin)=14.215 temperature=0.979 | | Etotal =20.695 grad(E)=0.187 E(BOND)=13.162 E(ANGL)=12.577 | | E(DIHE)=4.032 E(IMPR)=6.097 E(VDW )=9.704 E(ELEC)=16.234 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=1.786 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13670.020 E(kin)=1834.361 temperature=126.390 | | Etotal =-15504.381 grad(E)=17.972 E(BOND)=1003.845 E(ANGL)=612.579 | | E(DIHE)=2252.124 E(IMPR)=160.898 E(VDW )=1200.009 E(ELEC)=-20775.583 | | E(HARM)=0.000 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=30.744 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.149 E(kin)=27.379 temperature=1.886 | | Etotal =99.463 grad(E)=0.346 E(BOND)=18.247 E(ANGL)=19.546 | | E(DIHE)=5.853 E(IMPR)=8.266 E(VDW )=21.502 E(ELEC)=85.666 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=2.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13769.728 E(kin)=1809.926 temperature=124.707 | | Etotal =-15579.654 grad(E)=17.703 E(BOND)=990.447 E(ANGL)=591.220 | | E(DIHE)=2253.450 E(IMPR)=157.310 E(VDW )=1171.628 E(ELEC)=-20785.148 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=32.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13779.517 E(kin)=1811.844 temperature=124.839 | | Etotal =-15591.361 grad(E)=17.727 E(BOND)=986.923 E(ANGL)=608.395 | | E(DIHE)=2248.674 E(IMPR)=160.379 E(VDW )=1185.198 E(ELEC)=-20818.667 | | E(HARM)=0.000 E(CDIH)=9.463 E(NCS )=0.000 E(NOE )=28.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.855 E(kin)=10.899 temperature=0.751 | | Etotal =11.753 grad(E)=0.135 E(BOND)=11.089 E(ANGL)=8.946 | | E(DIHE)=4.126 E(IMPR)=5.015 E(VDW )=18.680 E(ELEC)=20.762 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13697.394 E(kin)=1828.732 temperature=126.003 | | Etotal =-15526.126 grad(E)=17.911 E(BOND)=999.615 E(ANGL)=611.533 | | E(DIHE)=2251.262 E(IMPR)=160.768 E(VDW )=1196.306 E(ELEC)=-20786.354 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=30.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.159 E(kin)=26.210 temperature=1.806 | | Etotal =94.195 grad(E)=0.325 E(BOND)=18.280 E(ANGL)=17.602 | | E(DIHE)=5.673 E(IMPR)=7.588 E(VDW )=21.798 E(ELEC)=77.200 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=2.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : -0.00101 -0.01490 -0.02189 ang. mom. [amu A/ps] : 29282.63777 -70751.33349 82658.19180 kin. ener. [Kcal/mol] : 0.20434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14110.591 E(kin)=1448.449 temperature=99.800 | | Etotal =-15559.040 grad(E)=17.824 E(BOND)=990.447 E(ANGL)=611.834 | | E(DIHE)=2253.450 E(IMPR)=157.310 E(VDW )=1171.628 E(ELEC)=-20785.148 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=32.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14496.744 E(kin)=1478.333 temperature=101.859 | | Etotal =-15975.077 grad(E)=16.022 E(BOND)=919.100 E(ANGL)=518.650 | | E(DIHE)=2248.911 E(IMPR)=138.308 E(VDW )=1216.119 E(ELEC)=-21053.426 | | E(HARM)=0.000 E(CDIH)=7.858 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14343.798 E(kin)=1498.731 temperature=103.265 | | Etotal =-15842.529 grad(E)=16.626 E(BOND)=924.268 E(ANGL)=547.880 | | E(DIHE)=2250.004 E(IMPR)=150.612 E(VDW )=1154.289 E(ELEC)=-20909.204 | | E(HARM)=0.000 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=29.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.198 E(kin)=24.651 temperature=1.698 | | Etotal =100.605 grad(E)=0.379 E(BOND)=17.314 E(ANGL)=22.299 | | E(DIHE)=2.628 E(IMPR)=6.488 E(VDW )=25.749 E(ELEC)=79.804 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=1.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14557.339 E(kin)=1454.283 temperature=100.202 | | Etotal =-16011.622 grad(E)=15.912 E(BOND)=945.024 E(ANGL)=498.800 | | E(DIHE)=2237.828 E(IMPR)=145.631 E(VDW )=1365.902 E(ELEC)=-21252.181 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=35.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14529.331 E(kin)=1458.035 temperature=100.461 | | Etotal =-15987.366 grad(E)=16.126 E(BOND)=919.974 E(ANGL)=524.055 | | E(DIHE)=2242.595 E(IMPR)=140.070 E(VDW )=1318.740 E(ELEC)=-21172.672 | | E(HARM)=0.000 E(CDIH)=9.962 E(NCS )=0.000 E(NOE )=29.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.688 E(kin)=10.118 temperature=0.697 | | Etotal =19.767 grad(E)=0.177 E(BOND)=12.181 E(ANGL)=11.522 | | E(DIHE)=2.880 E(IMPR)=5.305 E(VDW )=42.219 E(ELEC)=56.901 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=2.739 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14436.564 E(kin)=1478.383 temperature=101.863 | | Etotal =-15914.947 grad(E)=16.376 E(BOND)=922.121 E(ANGL)=535.968 | | E(DIHE)=2246.300 E(IMPR)=145.341 E(VDW )=1236.515 E(ELEC)=-21040.938 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=29.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.019 E(kin)=27.732 temperature=1.911 | | Etotal =102.472 grad(E)=0.387 E(BOND)=15.122 E(ANGL)=21.376 | | E(DIHE)=4.618 E(IMPR)=7.931 E(VDW )=89.352 E(ELEC)=148.852 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=2.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14579.293 E(kin)=1456.601 temperature=100.362 | | Etotal =-16035.895 grad(E)=15.719 E(BOND)=914.097 E(ANGL)=515.834 | | E(DIHE)=2244.007 E(IMPR)=140.901 E(VDW )=1264.036 E(ELEC)=-21156.189 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=28.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14570.144 E(kin)=1454.016 temperature=100.184 | | Etotal =-16024.160 grad(E)=16.007 E(BOND)=913.243 E(ANGL)=515.411 | | E(DIHE)=2244.182 E(IMPR)=143.256 E(VDW )=1303.620 E(ELEC)=-21185.665 | | E(HARM)=0.000 E(CDIH)=11.328 E(NCS )=0.000 E(NOE )=30.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.825 E(kin)=13.521 temperature=0.932 | | Etotal =15.946 grad(E)=0.179 E(BOND)=13.568 E(ANGL)=11.168 | | E(DIHE)=3.908 E(IMPR)=4.389 E(VDW )=41.418 E(ELEC)=37.011 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=2.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14481.091 E(kin)=1470.261 temperature=101.303 | | Etotal =-15951.352 grad(E)=16.253 E(BOND)=919.162 E(ANGL)=529.115 | | E(DIHE)=2245.594 E(IMPR)=144.646 E(VDW )=1258.883 E(ELEC)=-21089.180 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=30.059 | | 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 150 steps ----------------------- | E(kin)+E(total)=120.100 E(kin)=26.563 temperature=1.830 | | Etotal =98.669 grad(E)=0.375 E(BOND)=15.210 E(ANGL)=20.979 | | E(DIHE)=4.506 E(IMPR)=7.023 E(VDW )=83.036 E(ELEC)=141.005 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=2.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14550.075 E(kin)=1445.650 temperature=99.608 | | Etotal =-15995.725 grad(E)=15.909 E(BOND)=918.115 E(ANGL)=525.689 | | E(DIHE)=2250.189 E(IMPR)=138.194 E(VDW )=1271.475 E(ELEC)=-21139.632 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=28.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14566.960 E(kin)=1447.580 temperature=99.741 | | Etotal =-16014.540 grad(E)=16.026 E(BOND)=909.099 E(ANGL)=524.662 | | E(DIHE)=2253.320 E(IMPR)=142.472 E(VDW )=1256.041 E(ELEC)=-21139.096 | | E(HARM)=0.000 E(CDIH)=10.731 E(NCS )=0.000 E(NOE )=28.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.016 E(kin)=9.759 temperature=0.672 | | Etotal =14.897 grad(E)=0.213 E(BOND)=12.972 E(ANGL)=9.251 | | E(DIHE)=4.764 E(IMPR)=3.659 E(VDW )=9.629 E(ELEC)=11.253 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=0.820 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14502.558 E(kin)=1464.591 temperature=100.913 | | Etotal =-15967.149 grad(E)=16.196 E(BOND)=916.646 E(ANGL)=528.002 | | E(DIHE)=2247.525 E(IMPR)=144.103 E(VDW )=1258.173 E(ELEC)=-21101.659 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=29.602 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.548 E(kin)=25.484 temperature=1.756 | | Etotal =90.032 grad(E)=0.356 E(BOND)=15.315 E(ANGL)=18.846 | | E(DIHE)=5.665 E(IMPR)=6.421 E(VDW )=72.083 E(ELEC)=124.140 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=2.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.02914 -0.00462 -0.01255 ang. mom. [amu A/ps] : -17602.86121 37289.65094 -6329.83192 kin. ener. [Kcal/mol] : 0.29909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14915.812 E(kin)=1079.912 temperature=74.408 | | Etotal =-15995.725 grad(E)=15.909 E(BOND)=918.115 E(ANGL)=525.689 | | E(DIHE)=2250.189 E(IMPR)=138.194 E(VDW )=1271.475 E(ELEC)=-21139.632 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=28.281 | | 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 660359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15307.600 E(kin)=1115.966 temperature=76.892 | | Etotal =-16423.566 grad(E)=14.055 E(BOND)=823.308 E(ANGL)=439.701 | | E(DIHE)=2245.192 E(IMPR)=126.883 E(VDW )=1275.217 E(ELEC)=-21370.979 | | E(HARM)=0.000 E(CDIH)=10.678 E(NCS )=0.000 E(NOE )=26.432 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15154.611 E(kin)=1136.921 temperature=78.336 | | Etotal =-16291.532 grad(E)=14.482 E(BOND)=842.881 E(ANGL)=462.151 | | E(DIHE)=2247.676 E(IMPR)=131.931 E(VDW )=1243.288 E(ELEC)=-21257.681 | | E(HARM)=0.000 E(CDIH)=10.671 E(NCS )=0.000 E(NOE )=27.550 | | 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)=120.649 E(kin)=24.873 temperature=1.714 | | Etotal =103.458 grad(E)=0.452 E(BOND)=21.581 E(ANGL)=17.873 | | E(DIHE)=3.288 E(IMPR)=6.054 E(VDW )=15.787 E(ELEC)=64.077 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=2.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15375.736 E(kin)=1102.563 temperature=75.968 | | Etotal =-16478.299 grad(E)=13.518 E(BOND)=847.287 E(ANGL)=424.208 | | E(DIHE)=2240.386 E(IMPR)=124.897 E(VDW )=1401.879 E(ELEC)=-21559.590 | | E(HARM)=0.000 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=30.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15352.198 E(kin)=1096.049 temperature=75.520 | | Etotal =-16448.246 grad(E)=13.880 E(BOND)=829.198 E(ANGL)=437.805 | | E(DIHE)=2242.556 E(IMPR)=123.914 E(VDW )=1355.321 E(ELEC)=-21474.845 | | E(HARM)=0.000 E(CDIH)=11.137 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 50 steps ----------------------- | E(kin)+E(total)=19.975 E(kin)=11.238 temperature=0.774 | | Etotal =19.738 grad(E)=0.192 E(BOND)=14.088 E(ANGL)=7.810 | | E(DIHE)=2.128 E(IMPR)=3.934 E(VDW )=33.949 E(ELEC)=51.431 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=2.391 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15253.404 E(kin)=1116.485 temperature=76.928 | | Etotal =-16369.889 grad(E)=14.181 E(BOND)=836.039 E(ANGL)=449.978 | | E(DIHE)=2245.116 E(IMPR)=127.923 E(VDW )=1299.305 E(ELEC)=-21366.263 | | E(HARM)=0.000 E(CDIH)=10.904 E(NCS )=0.000 E(NOE )=27.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.293 E(kin)=28.109 temperature=1.937 | | Etotal =108.104 grad(E)=0.460 E(BOND)=19.466 E(ANGL)=18.395 | | E(DIHE)=3.771 E(IMPR)=6.491 E(VDW )=61.957 E(ELEC)=123.148 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=2.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15364.484 E(kin)=1099.137 temperature=75.732 | | Etotal =-16463.621 grad(E)=13.809 E(BOND)=835.236 E(ANGL)=445.585 | | E(DIHE)=2239.226 E(IMPR)=121.623 E(VDW )=1355.645 E(ELEC)=-21501.225 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=29.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15374.675 E(kin)=1087.412 temperature=74.924 | | Etotal =-16462.087 grad(E)=13.807 E(BOND)=829.687 E(ANGL)=439.258 | | E(DIHE)=2238.605 E(IMPR)=123.863 E(VDW )=1400.852 E(ELEC)=-21533.557 | | E(HARM)=0.000 E(CDIH)=11.166 E(NCS )=0.000 E(NOE )=28.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.086 E(kin)=8.025 temperature=0.553 | | Etotal =9.944 grad(E)=0.124 E(BOND)=13.141 E(ANGL)=7.248 | | E(DIHE)=2.565 E(IMPR)=4.620 E(VDW )=15.335 E(ELEC)=21.558 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=1.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15293.828 E(kin)=1106.794 temperature=76.260 | | Etotal =-16400.622 grad(E)=14.056 E(BOND)=833.922 E(ANGL)=446.405 | | E(DIHE)=2242.946 E(IMPR)=126.569 E(VDW )=1333.154 E(ELEC)=-21422.027 | | E(HARM)=0.000 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=27.419 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.541 E(kin)=27.130 temperature=1.869 | | Etotal =98.554 grad(E)=0.421 E(BOND)=17.865 E(ANGL)=16.390 | | E(DIHE)=4.593 E(IMPR)=6.234 E(VDW )=70.207 E(ELEC)=128.393 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15319.587 E(kin)=1088.632 temperature=75.009 | | Etotal =-16408.219 grad(E)=14.025 E(BOND)=832.680 E(ANGL)=458.577 | | E(DIHE)=2243.258 E(IMPR)=125.457 E(VDW )=1311.270 E(ELEC)=-21417.437 | | E(HARM)=0.000 E(CDIH)=9.507 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15344.783 E(kin)=1082.853 temperature=74.610 | | Etotal =-16427.636 grad(E)=13.887 E(BOND)=825.403 E(ANGL)=447.194 | | E(DIHE)=2239.623 E(IMPR)=123.205 E(VDW )=1313.830 E(ELEC)=-21415.522 | | E(HARM)=0.000 E(CDIH)=9.316 E(NCS )=0.000 E(NOE )=29.316 | | 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)=16.125 E(kin)=5.994 temperature=0.413 | | Etotal =17.175 grad(E)=0.103 E(BOND)=15.904 E(ANGL)=5.799 | | E(DIHE)=2.297 E(IMPR)=3.339 E(VDW )=12.612 E(ELEC)=28.812 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=1.198 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15306.566 E(kin)=1100.809 temperature=75.848 | | Etotal =-16407.375 grad(E)=14.014 E(BOND)=831.792 E(ANGL)=446.602 | | E(DIHE)=2242.115 E(IMPR)=125.728 E(VDW )=1328.323 E(ELEC)=-21420.401 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=27.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.847 E(kin)=25.855 temperature=1.781 | | Etotal =86.575 grad(E)=0.375 E(BOND)=17.782 E(ANGL)=14.492 | | E(DIHE)=4.383 E(IMPR)=5.836 E(VDW )=61.697 E(ELEC)=112.156 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=2.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00379 0.00948 0.01268 ang. mom. [amu A/ps] : 57384.79055 -87534.28641 27945.96810 kin. ener. [Kcal/mol] : 0.07711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15671.503 E(kin)=736.716 temperature=50.761 | | Etotal =-16408.219 grad(E)=14.025 E(BOND)=832.680 E(ANGL)=458.577 | | E(DIHE)=2243.258 E(IMPR)=125.457 E(VDW )=1311.270 E(ELEC)=-21417.437 | | E(HARM)=0.000 E(CDIH)=9.507 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 | ------------------------------------------------------------------------------- NBONDS: found 664166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16093.370 E(kin)=740.372 temperature=51.013 | | Etotal =-16833.741 grad(E)=11.480 E(BOND)=746.317 E(ANGL)=368.113 | | E(DIHE)=2238.704 E(IMPR)=102.935 E(VDW )=1392.044 E(ELEC)=-21718.365 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=28.446 | | 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)=-15942.312 E(kin)=776.891 temperature=53.529 | | Etotal =-16719.203 grad(E)=11.966 E(BOND)=751.894 E(ANGL)=386.841 | | E(DIHE)=2241.473 E(IMPR)=108.574 E(VDW )=1313.443 E(ELEC)=-21557.060 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=26.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.323 E(kin)=29.624 temperature=2.041 | | Etotal =105.546 grad(E)=0.559 E(BOND)=24.303 E(ANGL)=17.855 | | E(DIHE)=1.642 E(IMPR)=3.489 E(VDW )=31.901 E(ELEC)=97.820 | | E(HARM)=0.000 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=1.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16156.635 E(kin)=725.465 temperature=49.986 | | Etotal =-16882.100 grad(E)=11.034 E(BOND)=766.542 E(ANGL)=349.914 | | E(DIHE)=2237.657 E(IMPR)=105.199 E(VDW )=1447.854 E(ELEC)=-21828.420 | | E(HARM)=0.000 E(CDIH)=9.903 E(NCS )=0.000 E(NOE )=29.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16127.650 E(kin)=732.860 temperature=50.495 | | Etotal =-16860.509 grad(E)=11.283 E(BOND)=741.278 E(ANGL)=364.365 | | E(DIHE)=2240.260 E(IMPR)=104.320 E(VDW )=1449.941 E(ELEC)=-21797.698 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=27.062 | | 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)=15.061 E(kin)=8.772 temperature=0.604 | | Etotal =16.677 grad(E)=0.243 E(BOND)=16.761 E(ANGL)=8.842 | | E(DIHE)=1.990 E(IMPR)=2.638 E(VDW )=15.012 E(ELEC)=26.314 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=1.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16034.981 E(kin)=754.875 temperature=52.012 | | Etotal =-16789.856 grad(E)=11.624 E(BOND)=746.586 E(ANGL)=375.603 | | E(DIHE)=2240.867 E(IMPR)=106.447 E(VDW )=1381.692 E(ELEC)=-21677.379 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=26.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.626 E(kin)=31.015 temperature=2.137 | | Etotal =103.445 grad(E)=0.550 E(BOND)=21.540 E(ANGL)=18.022 | | E(DIHE)=1.922 E(IMPR)=3.754 E(VDW )=72.660 E(ELEC)=140.026 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=1.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16147.088 E(kin)=734.203 temperature=50.588 | | Etotal =-16881.291 grad(E)=11.043 E(BOND)=752.451 E(ANGL)=348.612 | | E(DIHE)=2234.739 E(IMPR)=105.505 E(VDW )=1364.383 E(ELEC)=-21724.099 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=26.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16150.020 E(kin)=724.733 temperature=49.935 | | Etotal =-16874.753 grad(E)=11.198 E(BOND)=735.555 E(ANGL)=362.145 | | E(DIHE)=2236.205 E(IMPR)=105.466 E(VDW )=1426.680 E(ELEC)=-21775.977 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=25.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.892 E(kin)=7.487 temperature=0.516 | | Etotal =8.683 grad(E)=0.201 E(BOND)=15.330 E(ANGL)=7.491 | | E(DIHE)=1.992 E(IMPR)=2.368 E(VDW )=32.042 E(ELEC)=39.467 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=2.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16073.327 E(kin)=744.828 temperature=51.320 | | Etotal =-16818.155 grad(E)=11.482 E(BOND)=742.909 E(ANGL)=371.117 | | E(DIHE)=2239.313 E(IMPR)=106.120 E(VDW )=1396.688 E(ELEC)=-21710.245 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=26.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.684 E(kin)=29.358 temperature=2.023 | | Etotal =93.599 grad(E)=0.505 E(BOND)=20.364 E(ANGL)=16.598 | | E(DIHE)=2.935 E(IMPR)=3.388 E(VDW )=65.663 E(ELEC)=125.503 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16102.712 E(kin)=715.231 temperature=49.281 | | Etotal =-16817.943 grad(E)=11.459 E(BOND)=768.087 E(ANGL)=379.480 | | E(DIHE)=2236.811 E(IMPR)=104.257 E(VDW )=1368.957 E(ELEC)=-21713.013 | | E(HARM)=0.000 E(CDIH)=11.469 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16123.261 E(kin)=719.942 temperature=49.605 | | Etotal =-16843.203 grad(E)=11.312 E(BOND)=733.471 E(ANGL)=370.723 | | E(DIHE)=2237.355 E(IMPR)=105.589 E(VDW )=1354.237 E(ELEC)=-21682.053 | | E(HARM)=0.000 E(CDIH)=9.787 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 50 steps ----------------------- | E(kin)+E(total)=13.497 E(kin)=5.683 temperature=0.392 | | Etotal =13.966 grad(E)=0.186 E(BOND)=15.580 E(ANGL)=6.198 | | E(DIHE)=2.547 E(IMPR)=2.413 E(VDW )=13.602 E(ELEC)=17.244 | | E(HARM)=0.000 E(CDIH)=0.913 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)=-16085.811 E(kin)=738.606 temperature=50.891 | | Etotal =-16824.417 grad(E)=11.440 E(BOND)=740.550 E(ANGL)=371.018 | | E(DIHE)=2238.823 E(IMPR)=105.987 E(VDW )=1386.075 E(ELEC)=-21703.197 | | E(HARM)=0.000 E(CDIH)=9.563 E(NCS )=0.000 E(NOE )=26.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.096 E(kin)=27.760 temperature=1.913 | | Etotal =82.079 grad(E)=0.453 E(BOND)=19.708 E(ANGL)=14.705 | | E(DIHE)=2.967 E(IMPR)=3.180 E(VDW )=60.149 E(ELEC)=109.712 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=2.065 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00472 0.00878 -0.00658 ang. mom. [amu A/ps] : -15485.96124 7188.20606 38.42645 kin. ener. [Kcal/mol] : 0.04151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16451.541 E(kin)=366.402 temperature=25.246 | | Etotal =-16817.943 grad(E)=11.459 E(BOND)=768.087 E(ANGL)=379.480 | | E(DIHE)=2236.811 E(IMPR)=104.257 E(VDW )=1368.957 E(ELEC)=-21713.013 | | E(HARM)=0.000 E(CDIH)=11.469 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16858.317 E(kin)=379.876 temperature=26.174 | | Etotal =-17238.194 grad(E)=7.867 E(BOND)=670.628 E(ANGL)=283.210 | | E(DIHE)=2232.464 E(IMPR)=85.479 E(VDW )=1400.072 E(ELEC)=-21944.550 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=24.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16710.548 E(kin)=412.343 temperature=28.411 | | Etotal =-17122.891 grad(E)=8.645 E(BOND)=663.715 E(ANGL)=305.631 | | E(DIHE)=2236.051 E(IMPR)=91.845 E(VDW )=1352.411 E(ELEC)=-21807.943 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=26.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.228 E(kin)=27.809 temperature=1.916 | | Etotal =99.740 grad(E)=0.739 E(BOND)=21.831 E(ANGL)=18.656 | | E(DIHE)=2.891 E(IMPR)=3.797 E(VDW )=20.610 E(ELEC)=76.047 | | E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=1.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16913.697 E(kin)=364.953 temperature=25.146 | | Etotal =-17278.650 grad(E)=7.438 E(BOND)=668.752 E(ANGL)=268.397 | | E(DIHE)=2233.462 E(IMPR)=86.105 E(VDW )=1513.042 E(ELEC)=-22086.149 | | E(HARM)=0.000 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=28.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16892.983 E(kin)=369.142 temperature=25.434 | | Etotal =-17262.125 grad(E)=7.732 E(BOND)=650.240 E(ANGL)=282.669 | | E(DIHE)=2232.834 E(IMPR)=86.365 E(VDW )=1480.431 E(ELEC)=-22029.312 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=25.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.342 E(kin)=7.584 temperature=0.523 | | Etotal =13.518 grad(E)=0.255 E(BOND)=14.339 E(ANGL)=5.630 | | E(DIHE)=1.427 E(IMPR)=0.930 E(VDW )=33.775 E(ELEC)=47.904 | | E(HARM)=0.000 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=1.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16801.766 E(kin)=390.742 temperature=26.923 | | Etotal =-17192.508 grad(E)=8.188 E(BOND)=656.978 E(ANGL)=294.150 | | E(DIHE)=2234.442 E(IMPR)=89.105 E(VDW )=1416.421 E(ELEC)=-21918.628 | | E(HARM)=0.000 E(CDIH)=9.373 E(NCS )=0.000 E(NOE )=25.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.069 E(kin)=29.699 temperature=2.046 | | Etotal =99.559 grad(E)=0.716 E(BOND)=19.660 E(ANGL)=17.935 | | E(DIHE)=2.790 E(IMPR)=3.892 E(VDW )=69.857 E(ELEC)=127.632 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=1.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16907.854 E(kin)=368.684 temperature=25.403 | | Etotal =-17276.537 grad(E)=7.475 E(BOND)=649.395 E(ANGL)=275.902 | | E(DIHE)=2240.532 E(IMPR)=85.603 E(VDW )=1454.819 E(ELEC)=-22016.636 | | E(HARM)=0.000 E(CDIH)=7.769 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16913.139 E(kin)=362.229 temperature=24.958 | | Etotal =-17275.368 grad(E)=7.631 E(BOND)=649.506 E(ANGL)=283.141 | | E(DIHE)=2236.928 E(IMPR)=84.393 E(VDW )=1508.144 E(ELEC)=-22072.145 | | E(HARM)=0.000 E(CDIH)=8.901 E(NCS )=0.000 E(NOE )=25.765 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.689 E(kin)=5.339 temperature=0.368 | | Etotal =6.018 grad(E)=0.140 E(BOND)=11.921 E(ANGL)=5.155 | | E(DIHE)=2.166 E(IMPR)=1.895 E(VDW )=18.645 E(ELEC)=23.641 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=1.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16838.890 E(kin)=381.238 temperature=26.268 | | Etotal =-17220.128 grad(E)=8.002 E(BOND)=654.487 E(ANGL)=290.480 | | E(DIHE)=2235.271 E(IMPR)=87.534 E(VDW )=1446.995 E(ELEC)=-21969.800 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=25.688 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.562 E(kin)=27.896 temperature=1.922 | | Etotal =90.254 grad(E)=0.646 E(BOND)=17.817 E(ANGL)=15.819 | | E(DIHE)=2.851 E(IMPR)=4.029 E(VDW )=72.379 E(ELEC)=127.607 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.665 | | 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 667247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16874.031 E(kin)=353.676 temperature=24.369 | | Etotal =-17227.707 grad(E)=8.047 E(BOND)=668.665 E(ANGL)=296.301 | | E(DIHE)=2236.258 E(IMPR)=85.026 E(VDW )=1424.016 E(ELEC)=-21974.255 | | E(HARM)=0.000 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=27.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16890.757 E(kin)=358.611 temperature=24.709 | | Etotal =-17249.368 grad(E)=7.746 E(BOND)=646.638 E(ANGL)=286.094 | | E(DIHE)=2239.930 E(IMPR)=84.804 E(VDW )=1428.530 E(ELEC)=-21969.408 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=25.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.875 E(kin)=3.909 temperature=0.269 | | Etotal =11.332 grad(E)=0.117 E(BOND)=12.188 E(ANGL)=5.587 | | E(DIHE)=1.539 E(IMPR)=2.035 E(VDW )=10.690 E(ELEC)=21.895 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=1.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16851.857 E(kin)=375.581 temperature=25.878 | | Etotal =-17227.438 grad(E)=7.938 E(BOND)=652.525 E(ANGL)=289.384 | | E(DIHE)=2236.436 E(IMPR)=86.852 E(VDW )=1442.379 E(ELEC)=-21969.702 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=25.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.712 E(kin)=26.143 temperature=1.801 | | Etotal =79.383 grad(E)=0.574 E(BOND)=16.934 E(ANGL)=14.110 | | E(DIHE)=3.280 E(IMPR)=3.822 E(VDW )=63.416 E(ELEC)=111.052 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72084 18.73949 -8.86813 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14607 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17227.707 grad(E)=8.047 E(BOND)=668.665 E(ANGL)=296.301 | | E(DIHE)=2236.258 E(IMPR)=85.026 E(VDW )=1424.016 E(ELEC)=-21974.255 | | E(HARM)=0.000 E(CDIH)=9.055 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17235.602 grad(E)=7.746 E(BOND)=664.785 E(ANGL)=293.012 | | E(DIHE)=2236.219 E(IMPR)=84.187 E(VDW )=1423.893 E(ELEC)=-21973.925 | | E(HARM)=0.000 E(CDIH)=9.013 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17292.988 grad(E)=5.364 E(BOND)=634.741 E(ANGL)=269.257 | | E(DIHE)=2235.918 E(IMPR)=79.394 E(VDW )=1422.874 E(ELEC)=-21970.960 | | E(HARM)=0.000 E(CDIH)=8.683 E(NCS )=0.000 E(NOE )=27.104 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17334.288 grad(E)=5.083 E(BOND)=602.462 E(ANGL)=253.047 | | E(DIHE)=2235.574 E(IMPR)=83.495 E(VDW )=1421.441 E(ELEC)=-21965.518 | | E(HARM)=0.000 E(CDIH)=8.298 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17346.208 grad(E)=7.807 E(BOND)=579.755 E(ANGL)=248.962 | | E(DIHE)=2235.857 E(IMPR)=96.482 E(VDW )=1419.150 E(ELEC)=-21961.129 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=26.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17359.017 grad(E)=4.011 E(BOND)=586.589 E(ANGL)=249.578 | | E(DIHE)=2235.703 E(IMPR)=77.125 E(VDW )=1420.049 E(ELEC)=-21962.966 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=26.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17382.503 grad(E)=2.559 E(BOND)=574.359 E(ANGL)=243.373 | | E(DIHE)=2235.945 E(IMPR)=72.960 E(VDW )=1418.316 E(ELEC)=-21962.115 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=26.454 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17391.438 grad(E)=3.061 E(BOND)=568.697 E(ANGL)=239.890 | | E(DIHE)=2236.295 E(IMPR)=73.825 E(VDW )=1416.573 E(ELEC)=-21961.181 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=26.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17395.434 grad(E)=5.291 E(BOND)=564.546 E(ANGL)=237.546 | | E(DIHE)=2236.232 E(IMPR)=80.550 E(VDW )=1413.863 E(ELEC)=-21962.120 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=25.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17401.999 grad(E)=2.633 E(BOND)=565.260 E(ANGL)=237.822 | | E(DIHE)=2236.237 E(IMPR)=71.217 E(VDW )=1415.012 E(ELEC)=-21961.704 | | E(HARM)=0.000 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=25.966 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.070 grad(E)=2.003 E(BOND)=561.438 E(ANGL)=235.890 | | E(DIHE)=2235.987 E(IMPR)=69.393 E(VDW )=1413.467 E(ELEC)=-21963.169 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=25.762 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17415.406 grad(E)=2.876 E(BOND)=560.143 E(ANGL)=235.387 | | E(DIHE)=2235.834 E(IMPR)=71.217 E(VDW )=1412.426 E(ELEC)=-21964.218 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=25.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.120 grad(E)=2.965 E(BOND)=557.322 E(ANGL)=233.330 | | E(DIHE)=2235.904 E(IMPR)=70.600 E(VDW )=1409.676 E(ELEC)=-21968.561 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=25.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.155 grad(E)=2.814 E(BOND)=557.325 E(ANGL)=233.341 | | E(DIHE)=2235.898 E(IMPR)=70.210 E(VDW )=1409.801 E(ELEC)=-21968.347 | | E(HARM)=0.000 E(CDIH)=8.322 E(NCS )=0.000 E(NOE )=25.295 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.029 grad(E)=2.295 E(BOND)=556.296 E(ANGL)=231.377 | | E(DIHE)=2236.429 E(IMPR)=69.458 E(VDW )=1407.348 E(ELEC)=-21974.319 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=24.982 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17440.038 grad(E)=2.232 E(BOND)=556.251 E(ANGL)=231.379 | | E(DIHE)=2236.413 E(IMPR)=69.284 E(VDW )=1407.407 E(ELEC)=-21974.160 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=24.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.125 grad(E)=1.672 E(BOND)=556.193 E(ANGL)=228.900 | | E(DIHE)=2236.346 E(IMPR)=68.471 E(VDW )=1406.007 E(ELEC)=-21980.032 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=24.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.496 grad(E)=2.471 E(BOND)=558.306 E(ANGL)=227.883 | | E(DIHE)=2236.353 E(IMPR)=70.869 E(VDW )=1404.916 E(ELEC)=-21985.485 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=24.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17469.044 grad(E)=2.612 E(BOND)=561.486 E(ANGL)=226.545 | | E(DIHE)=2236.553 E(IMPR)=71.652 E(VDW )=1402.982 E(ELEC)=-22000.202 | | E(HARM)=0.000 E(CDIH)=7.645 E(NCS )=0.000 E(NOE )=24.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17469.045 grad(E)=2.629 E(BOND)=561.530 E(ANGL)=226.556 | | E(DIHE)=2236.555 E(IMPR)=71.704 E(VDW )=1402.973 E(ELEC)=-22000.299 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=24.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17474.647 grad(E)=4.323 E(BOND)=566.625 E(ANGL)=227.119 | | E(DIHE)=2236.202 E(IMPR)=77.519 E(VDW )=1401.858 E(ELEC)=-22015.718 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=24.084 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17478.055 grad(E)=2.483 E(BOND)=563.606 E(ANGL)=226.360 | | E(DIHE)=2236.314 E(IMPR)=71.576 E(VDW )=1402.143 E(ELEC)=-22009.860 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=24.158 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17487.920 grad(E)=1.387 E(BOND)=565.944 E(ANGL)=225.302 | | E(DIHE)=2236.097 E(IMPR)=68.908 E(VDW )=1401.892 E(ELEC)=-22017.951 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=24.061 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17488.460 grad(E)=1.640 E(BOND)=567.433 E(ANGL)=225.377 | | E(DIHE)=2236.043 E(IMPR)=69.196 E(VDW )=1401.898 E(ELEC)=-22020.332 | | E(HARM)=0.000 E(CDIH)=7.890 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17494.398 grad(E)=1.370 E(BOND)=567.255 E(ANGL)=223.966 | | E(DIHE)=2236.201 E(IMPR)=68.133 E(VDW )=1401.828 E(ELEC)=-22023.617 | | E(HARM)=0.000 E(CDIH)=7.856 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17495.023 grad(E)=1.841 E(BOND)=567.766 E(ANGL)=223.717 | | E(DIHE)=2236.284 E(IMPR)=68.638 E(VDW )=1401.847 E(ELEC)=-22025.079 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=23.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17500.141 grad(E)=2.639 E(BOND)=567.092 E(ANGL)=222.456 | | E(DIHE)=2236.428 E(IMPR)=69.827 E(VDW )=1402.118 E(ELEC)=-22029.718 | | E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=23.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17500.402 grad(E)=2.137 E(BOND)=567.019 E(ANGL)=222.561 | | E(DIHE)=2236.399 E(IMPR)=68.780 E(VDW )=1402.043 E(ELEC)=-22028.882 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=23.923 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17507.369 grad(E)=1.562 E(BOND)=565.504 E(ANGL)=221.600 | | E(DIHE)=2236.356 E(IMPR)=67.810 E(VDW )=1402.426 E(ELEC)=-22032.751 | | E(HARM)=0.000 E(CDIH)=7.743 E(NCS )=0.000 E(NOE )=23.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17508.034 grad(E)=2.026 E(BOND)=565.394 E(ANGL)=221.575 | | E(DIHE)=2236.349 E(IMPR)=68.649 E(VDW )=1402.663 E(ELEC)=-22034.369 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=23.957 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.676 grad(E)=2.098 E(BOND)=563.292 E(ANGL)=221.264 | | E(DIHE)=2236.069 E(IMPR)=68.751 E(VDW )=1403.768 E(ELEC)=-22038.827 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=24.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17513.860 grad(E)=1.756 E(BOND)=563.407 E(ANGL)=221.188 | | E(DIHE)=2236.107 E(IMPR)=68.064 E(VDW )=1403.573 E(ELEC)=-22038.156 | | E(HARM)=0.000 E(CDIH)=7.877 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.933 grad(E)=1.181 E(BOND)=561.181 E(ANGL)=220.594 | | E(DIHE)=2236.013 E(IMPR)=67.164 E(VDW )=1404.338 E(ELEC)=-22040.444 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=24.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17519.060 grad(E)=1.363 E(BOND)=560.992 E(ANGL)=220.623 | | E(DIHE)=2236.001 E(IMPR)=67.415 E(VDW )=1404.502 E(ELEC)=-22040.867 | | E(HARM)=0.000 E(CDIH)=7.999 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.077 grad(E)=1.122 E(BOND)=559.405 E(ANGL)=219.998 | | E(DIHE)=2236.014 E(IMPR)=66.604 E(VDW )=1404.929 E(ELEC)=-22042.464 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=24.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17523.442 grad(E)=1.475 E(BOND)=559.073 E(ANGL)=219.948 | | E(DIHE)=2236.029 E(IMPR)=66.971 E(VDW )=1405.133 E(ELEC)=-22043.109 | | E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=24.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17527.784 grad(E)=1.935 E(BOND)=558.569 E(ANGL)=219.152 | | E(DIHE)=2235.707 E(IMPR)=67.707 E(VDW )=1405.802 E(ELEC)=-22047.522 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=24.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17527.784 grad(E)=1.918 E(BOND)=558.566 E(ANGL)=219.154 | | E(DIHE)=2235.710 E(IMPR)=67.675 E(VDW )=1405.795 E(ELEC)=-22047.482 | | E(HARM)=0.000 E(CDIH)=8.170 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17533.115 grad(E)=1.178 E(BOND)=559.523 E(ANGL)=218.868 | | E(DIHE)=2235.472 E(IMPR)=66.717 E(VDW )=1406.624 E(ELEC)=-22053.391 | | E(HARM)=0.000 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=24.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17533.405 grad(E)=1.416 E(BOND)=560.108 E(ANGL)=219.008 | | E(DIHE)=2235.413 E(IMPR)=67.113 E(VDW )=1406.913 E(ELEC)=-22055.122 | | E(HARM)=0.000 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=24.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.859 grad(E)=1.071 E(BOND)=560.774 E(ANGL)=218.833 | | E(DIHE)=2235.255 E(IMPR)=66.804 E(VDW )=1407.690 E(ELEC)=-22060.373 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=24.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17539.024 grad(E)=1.568 E(BOND)=562.197 E(ANGL)=219.211 | | E(DIHE)=2235.147 E(IMPR)=67.543 E(VDW )=1408.441 E(ELEC)=-22064.746 | | E(HARM)=0.000 E(CDIH)=8.197 E(NCS )=0.000 E(NOE )=24.986 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17540.494 grad(E)=2.893 E(BOND)=565.254 E(ANGL)=219.271 | | E(DIHE)=2235.044 E(IMPR)=70.373 E(VDW )=1410.197 E(ELEC)=-22073.770 | | E(HARM)=0.000 E(CDIH)=8.072 E(NCS )=0.000 E(NOE )=25.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17542.256 grad(E)=1.532 E(BOND)=563.560 E(ANGL)=219.017 | | E(DIHE)=2235.078 E(IMPR)=67.491 E(VDW )=1409.394 E(ELEC)=-22069.947 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=25.030 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.988 grad(E)=1.218 E(BOND)=564.156 E(ANGL)=218.015 | | E(DIHE)=2235.091 E(IMPR)=67.039 E(VDW )=1410.503 E(ELEC)=-22073.913 | | E(HARM)=0.000 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=25.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17546.139 grad(E)=1.470 E(BOND)=564.499 E(ANGL)=217.896 | | E(DIHE)=2235.100 E(IMPR)=67.331 E(VDW )=1410.798 E(ELEC)=-22074.882 | | E(HARM)=0.000 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=25.022 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.203 grad(E)=1.541 E(BOND)=565.472 E(ANGL)=217.229 | | E(DIHE)=2235.024 E(IMPR)=66.961 E(VDW )=1412.341 E(ELEC)=-22079.401 | | E(HARM)=0.000 E(CDIH)=8.178 E(NCS )=0.000 E(NOE )=24.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17549.265 grad(E)=1.341 E(BOND)=565.266 E(ANGL)=217.256 | | E(DIHE)=2235.031 E(IMPR)=66.726 E(VDW )=1412.141 E(ELEC)=-22078.848 | | E(HARM)=0.000 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=24.996 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17552.421 grad(E)=0.974 E(BOND)=565.833 E(ANGL)=217.185 | | E(DIHE)=2234.892 E(IMPR)=66.248 E(VDW )=1413.382 E(ELEC)=-22083.118 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=24.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17552.583 grad(E)=1.188 E(BOND)=566.181 E(ANGL)=217.289 | | E(DIHE)=2234.861 E(IMPR)=66.494 E(VDW )=1413.756 E(ELEC)=-22084.327 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=24.939 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17555.902 grad(E)=0.968 E(BOND)=566.396 E(ANGL)=217.533 | | E(DIHE)=2234.712 E(IMPR)=66.344 E(VDW )=1415.201 E(ELEC)=-22089.055 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=24.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17556.158 grad(E)=1.248 E(BOND)=566.729 E(ANGL)=217.797 | | E(DIHE)=2234.673 E(IMPR)=66.760 E(VDW )=1415.759 E(ELEC)=-22090.776 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=24.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17559.204 grad(E)=1.746 E(BOND)=565.669 E(ANGL)=217.026 | | E(DIHE)=2234.732 E(IMPR)=67.915 E(VDW )=1418.143 E(ELEC)=-22095.264 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=24.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17559.272 grad(E)=1.513 E(BOND)=565.701 E(ANGL)=217.054 | | E(DIHE)=2234.722 E(IMPR)=67.503 E(VDW )=1417.822 E(ELEC)=-22094.688 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=24.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17561.754 grad(E)=1.353 E(BOND)=564.553 E(ANGL)=216.348 | | E(DIHE)=2234.822 E(IMPR)=67.742 E(VDW )=1420.060 E(ELEC)=-22097.721 | | E(HARM)=0.000 E(CDIH)=7.982 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17561.861 grad(E)=1.097 E(BOND)=564.636 E(ANGL)=216.401 | | E(DIHE)=2234.802 E(IMPR)=67.373 E(VDW )=1419.669 E(ELEC)=-22097.211 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=24.488 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.799 grad(E)=0.809 E(BOND)=563.417 E(ANGL)=215.980 | | E(DIHE)=2234.687 E(IMPR)=67.250 E(VDW )=1420.672 E(ELEC)=-22098.300 | | E(HARM)=0.000 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=24.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17564.225 grad(E)=1.144 E(BOND)=562.789 E(ANGL)=215.852 | | E(DIHE)=2234.611 E(IMPR)=67.660 E(VDW )=1421.437 E(ELEC)=-22099.100 | | E(HARM)=0.000 E(CDIH)=8.101 E(NCS )=0.000 E(NOE )=24.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.652 grad(E)=1.495 E(BOND)=561.746 E(ANGL)=215.873 | | E(DIHE)=2234.427 E(IMPR)=68.151 E(VDW )=1423.256 E(ELEC)=-22101.727 | | E(HARM)=0.000 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=24.413 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17565.918 grad(E)=1.018 E(BOND)=561.916 E(ANGL)=215.790 | | E(DIHE)=2234.476 E(IMPR)=67.562 E(VDW )=1422.728 E(ELEC)=-22100.982 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=24.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.774 grad(E)=0.783 E(BOND)=561.849 E(ANGL)=215.877 | | E(DIHE)=2234.625 E(IMPR)=67.121 E(VDW )=1423.859 E(ELEC)=-22103.710 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17568.146 grad(E)=1.113 E(BOND)=562.040 E(ANGL)=216.107 | | E(DIHE)=2234.735 E(IMPR)=67.280 E(VDW )=1424.664 E(ELEC)=-22105.592 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=24.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17570.018 grad(E)=1.281 E(BOND)=562.852 E(ANGL)=216.094 | | E(DIHE)=2234.983 E(IMPR)=67.228 E(VDW )=1426.787 E(ELEC)=-22110.610 | | E(HARM)=0.000 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=24.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17570.066 grad(E)=1.095 E(BOND)=562.686 E(ANGL)=216.057 | | E(DIHE)=2234.947 E(IMPR)=67.034 E(VDW )=1426.488 E(ELEC)=-22109.920 | | E(HARM)=0.000 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=24.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.421 grad(E)=0.783 E(BOND)=563.005 E(ANGL)=215.431 | | E(DIHE)=2234.865 E(IMPR)=66.822 E(VDW )=1428.462 E(ELEC)=-22113.650 | | E(HARM)=0.000 E(CDIH)=8.147 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17572.598 grad(E)=0.988 E(BOND)=563.295 E(ANGL)=215.346 | | E(DIHE)=2234.842 E(IMPR)=67.066 E(VDW )=1429.192 E(ELEC)=-22114.985 | | E(HARM)=0.000 E(CDIH)=8.142 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17574.662 grad(E)=0.958 E(BOND)=563.791 E(ANGL)=215.009 | | E(DIHE)=2234.823 E(IMPR)=66.946 E(VDW )=1431.541 E(ELEC)=-22119.364 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=24.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.662 grad(E)=0.967 E(BOND)=563.800 E(ANGL)=215.009 | | E(DIHE)=2234.823 E(IMPR)=66.955 E(VDW )=1431.564 E(ELEC)=-22119.405 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=24.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17576.005 grad(E)=1.476 E(BOND)=564.800 E(ANGL)=214.829 | | E(DIHE)=2234.778 E(IMPR)=67.448 E(VDW )=1434.037 E(ELEC)=-22124.462 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=24.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17576.168 grad(E)=1.084 E(BOND)=564.455 E(ANGL)=214.819 | | E(DIHE)=2234.787 E(IMPR)=66.999 E(VDW )=1433.413 E(ELEC)=-22123.211 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=24.555 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17578.013 grad(E)=0.755 E(BOND)=565.561 E(ANGL)=214.780 | | E(DIHE)=2234.713 E(IMPR)=66.541 E(VDW )=1435.425 E(ELEC)=-22127.669 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=24.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17578.111 grad(E)=0.918 E(BOND)=565.990 E(ANGL)=214.843 | | E(DIHE)=2234.695 E(IMPR)=66.639 E(VDW )=1436.022 E(ELEC)=-22128.960 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=24.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.719 grad(E)=0.937 E(BOND)=566.428 E(ANGL)=214.622 | | E(DIHE)=2234.732 E(IMPR)=66.473 E(VDW )=1438.038 E(ELEC)=-22132.845 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=24.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17579.757 grad(E)=1.091 E(BOND)=566.566 E(ANGL)=214.620 | | E(DIHE)=2234.741 E(IMPR)=66.585 E(VDW )=1438.404 E(ELEC)=-22133.538 | | E(HARM)=0.000 E(CDIH)=8.240 E(NCS )=0.000 E(NOE )=24.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17581.119 grad(E)=1.022 E(BOND)=566.467 E(ANGL)=214.373 | | E(DIHE)=2234.814 E(IMPR)=66.289 E(VDW )=1441.011 E(ELEC)=-22137.080 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=24.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17581.161 grad(E)=0.855 E(BOND)=566.435 E(ANGL)=214.374 | | E(DIHE)=2234.802 E(IMPR)=66.181 E(VDW )=1440.622 E(ELEC)=-22136.559 | | E(HARM)=0.000 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=24.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.480 grad(E)=0.607 E(BOND)=565.686 E(ANGL)=214.186 | | E(DIHE)=2234.757 E(IMPR)=65.896 E(VDW )=1442.088 E(ELEC)=-22138.038 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=24.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17583.088 grad(E)=0.835 E(BOND)=565.065 E(ANGL)=214.187 | | E(DIHE)=2234.712 E(IMPR)=65.965 E(VDW )=1444.002 E(ELEC)=-22139.925 | | E(HARM)=0.000 E(CDIH)=8.199 E(NCS )=0.000 E(NOE )=24.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17584.259 grad(E)=1.268 E(BOND)=564.816 E(ANGL)=214.230 | | E(DIHE)=2234.467 E(IMPR)=66.657 E(VDW )=1447.248 E(ELEC)=-22144.526 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=24.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17584.443 grad(E)=0.899 E(BOND)=564.771 E(ANGL)=214.146 | | E(DIHE)=2234.528 E(IMPR)=66.177 E(VDW )=1446.362 E(ELEC)=-22143.289 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=24.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.676 grad(E)=0.915 E(BOND)=565.077 E(ANGL)=214.056 | | E(DIHE)=2234.388 E(IMPR)=66.434 E(VDW )=1448.871 E(ELEC)=-22147.374 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=24.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17585.686 grad(E)=0.836 E(BOND)=565.028 E(ANGL)=214.047 | | E(DIHE)=2234.399 E(IMPR)=66.345 E(VDW )=1448.660 E(ELEC)=-22147.035 | | E(HARM)=0.000 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=24.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17586.943 grad(E)=0.735 E(BOND)=565.118 E(ANGL)=213.753 | | E(DIHE)=2234.311 E(IMPR)=66.444 E(VDW )=1450.752 E(ELEC)=-22150.194 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=24.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17586.984 grad(E)=0.874 E(BOND)=565.189 E(ANGL)=213.723 | | E(DIHE)=2234.295 E(IMPR)=66.599 E(VDW )=1451.207 E(ELEC)=-22150.872 | | E(HARM)=0.000 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=24.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17588.107 grad(E)=0.983 E(BOND)=565.029 E(ANGL)=213.422 | | E(DIHE)=2234.203 E(IMPR)=66.710 E(VDW )=1453.741 E(ELEC)=-22154.019 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=24.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17588.128 grad(E)=0.861 E(BOND)=565.019 E(ANGL)=213.439 | | E(DIHE)=2234.213 E(IMPR)=66.597 E(VDW )=1453.439 E(ELEC)=-22153.648 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17589.453 grad(E)=0.689 E(BOND)=564.774 E(ANGL)=213.232 | | E(DIHE)=2234.097 E(IMPR)=66.389 E(VDW )=1455.530 E(ELEC)=-22156.205 | | E(HARM)=0.000 E(CDIH)=8.041 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17589.506 grad(E)=0.830 E(BOND)=564.780 E(ANGL)=213.226 | | E(DIHE)=2234.071 E(IMPR)=66.484 E(VDW )=1456.048 E(ELEC)=-22156.827 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17590.503 grad(E)=1.148 E(BOND)=565.058 E(ANGL)=213.080 | | E(DIHE)=2234.146 E(IMPR)=66.813 E(VDW )=1458.340 E(ELEC)=-22160.643 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=24.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17590.554 grad(E)=0.928 E(BOND)=564.967 E(ANGL)=213.080 | | E(DIHE)=2234.131 E(IMPR)=66.596 E(VDW )=1457.919 E(ELEC)=-22159.951 | | E(HARM)=0.000 E(CDIH)=8.014 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.806 grad(E)=0.590 E(BOND)=565.603 E(ANGL)=213.085 | | E(DIHE)=2234.328 E(IMPR)=66.279 E(VDW )=1459.872 E(ELEC)=-22163.713 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=24.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17591.854 grad(E)=0.694 E(BOND)=565.817 E(ANGL)=213.129 | | E(DIHE)=2234.377 E(IMPR)=66.336 E(VDW )=1460.346 E(ELEC)=-22164.611 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=24.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17592.939 grad(E)=0.492 E(BOND)=566.294 E(ANGL)=213.093 | | E(DIHE)=2234.364 E(IMPR)=66.328 E(VDW )=1461.759 E(ELEC)=-22167.512 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=24.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17593.296 grad(E)=0.689 E(BOND)=567.038 E(ANGL)=213.218 | | E(DIHE)=2234.361 E(IMPR)=66.556 E(VDW )=1463.183 E(ELEC)=-22170.384 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=24.649 | | 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= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-17594.267 grad(E)=1.151 E(BOND)=567.962 E(ANGL)=212.610 | | E(DIHE)=2234.374 E(IMPR)=66.968 E(VDW )=1465.968 E(ELEC)=-22174.800 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17594.380 grad(E)=0.854 E(BOND)=567.660 E(ANGL)=212.703 | | E(DIHE)=2234.368 E(IMPR)=66.667 E(VDW )=1465.281 E(ELEC)=-22173.725 | | E(HARM)=0.000 E(CDIH)=8.101 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.396 grad(E)=0.839 E(BOND)=568.136 E(ANGL)=212.336 | | E(DIHE)=2234.428 E(IMPR)=66.519 E(VDW )=1467.448 E(ELEC)=-22176.864 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=24.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17595.400 grad(E)=0.789 E(BOND)=568.095 E(ANGL)=212.348 | | E(DIHE)=2234.424 E(IMPR)=66.489 E(VDW )=1467.319 E(ELEC)=-22176.680 | | E(HARM)=0.000 E(CDIH)=8.123 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.430 grad(E)=0.706 E(BOND)=568.008 E(ANGL)=212.334 | | E(DIHE)=2234.485 E(IMPR)=66.248 E(VDW )=1469.113 E(ELEC)=-22179.152 | | E(HARM)=0.000 E(CDIH)=8.113 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.465 grad(E)=0.841 E(BOND)=568.028 E(ANGL)=212.358 | | E(DIHE)=2234.500 E(IMPR)=66.311 E(VDW )=1469.511 E(ELEC)=-22179.692 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=24.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.529 grad(E)=0.742 E(BOND)=567.750 E(ANGL)=212.557 | | E(DIHE)=2234.605 E(IMPR)=65.964 E(VDW )=1471.733 E(ELEC)=-22182.558 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=24.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17597.529 grad(E)=0.741 E(BOND)=567.750 E(ANGL)=212.557 | | E(DIHE)=2234.605 E(IMPR)=65.964 E(VDW )=1471.732 E(ELEC)=-22182.556 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=24.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17598.522 grad(E)=0.571 E(BOND)=567.633 E(ANGL)=212.639 | | E(DIHE)=2234.647 E(IMPR)=65.802 E(VDW )=1473.452 E(ELEC)=-22185.071 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=24.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17598.581 grad(E)=0.706 E(BOND)=567.656 E(ANGL)=212.703 | | E(DIHE)=2234.664 E(IMPR)=65.890 E(VDW )=1473.991 E(ELEC)=-22185.849 | | E(HARM)=0.000 E(CDIH)=8.021 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17599.460 grad(E)=0.841 E(BOND)=567.379 E(ANGL)=212.548 | | E(DIHE)=2234.562 E(IMPR)=66.053 E(VDW )=1476.013 E(ELEC)=-22188.386 | | E(HARM)=0.000 E(CDIH)=8.001 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.469 grad(E)=0.764 E(BOND)=567.383 E(ANGL)=212.549 | | E(DIHE)=2234.571 E(IMPR)=65.988 E(VDW )=1475.832 E(ELEC)=-22188.162 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=24.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17600.279 grad(E)=0.713 E(BOND)=566.898 E(ANGL)=212.436 | | E(DIHE)=2234.499 E(IMPR)=65.951 E(VDW )=1477.719 E(ELEC)=-22190.201 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=24.413 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17600.285 grad(E)=0.653 E(BOND)=566.924 E(ANGL)=212.435 | | E(DIHE)=2234.504 E(IMPR)=65.908 E(VDW )=1477.565 E(ELEC)=-22190.037 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=24.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.181 grad(E)=0.468 E(BOND)=566.352 E(ANGL)=212.436 | | E(DIHE)=2234.484 E(IMPR)=65.734 E(VDW )=1478.865 E(ELEC)=-22191.509 | | E(HARM)=0.000 E(CDIH)=8.016 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.487 grad(E)=0.663 E(BOND)=565.982 E(ANGL)=212.586 | | E(DIHE)=2234.470 E(IMPR)=65.762 E(VDW )=1480.207 E(ELEC)=-22193.002 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=24.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17602.218 grad(E)=1.142 E(BOND)=566.333 E(ANGL)=212.534 | | E(DIHE)=2234.590 E(IMPR)=65.952 E(VDW )=1482.958 E(ELEC)=-22197.160 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=24.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17602.351 grad(E)=0.800 E(BOND)=566.166 E(ANGL)=212.505 | | E(DIHE)=2234.554 E(IMPR)=65.686 E(VDW )=1482.177 E(ELEC)=-22195.993 | | E(HARM)=0.000 E(CDIH)=8.056 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.278 grad(E)=0.636 E(BOND)=566.918 E(ANGL)=212.392 | | E(DIHE)=2234.532 E(IMPR)=65.501 E(VDW )=1484.181 E(ELEC)=-22199.388 | | E(HARM)=0.000 E(CDIH)=8.085 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.283 grad(E)=0.683 E(BOND)=566.995 E(ANGL)=212.394 | | E(DIHE)=2234.530 E(IMPR)=65.524 E(VDW )=1484.342 E(ELEC)=-22199.658 | | E(HARM)=0.000 E(CDIH)=8.088 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.129 grad(E)=0.597 E(BOND)=567.339 E(ANGL)=212.097 | | E(DIHE)=2234.444 E(IMPR)=65.499 E(VDW )=1485.845 E(ELEC)=-22201.941 | | E(HARM)=0.000 E(CDIH)=8.095 E(NCS )=0.000 E(NOE )=24.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17604.180 grad(E)=0.752 E(BOND)=567.492 E(ANGL)=212.035 | | E(DIHE)=2234.420 E(IMPR)=65.617 E(VDW )=1486.318 E(ELEC)=-22202.650 | | E(HARM)=0.000 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=24.491 | | 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 667943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.925 grad(E)=0.817 E(BOND)=567.777 E(ANGL)=211.534 | | E(DIHE)=2234.475 E(IMPR)=65.617 E(VDW )=1488.236 E(ELEC)=-22205.200 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=24.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17604.947 grad(E)=0.691 E(BOND)=567.710 E(ANGL)=211.588 | | E(DIHE)=2234.466 E(IMPR)=65.536 E(VDW )=1487.956 E(ELEC)=-22204.832 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=24.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.729 grad(E)=0.536 E(BOND)=567.915 E(ANGL)=211.209 | | E(DIHE)=2234.529 E(IMPR)=65.467 E(VDW )=1489.251 E(ELEC)=-22206.810 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=24.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17605.769 grad(E)=0.656 E(BOND)=568.015 E(ANGL)=211.129 | | E(DIHE)=2234.549 E(IMPR)=65.551 E(VDW )=1489.623 E(ELEC)=-22207.370 | | E(HARM)=0.000 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=24.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.558 grad(E)=0.683 E(BOND)=568.393 E(ANGL)=211.031 | | E(DIHE)=2234.528 E(IMPR)=65.657 E(VDW )=1491.014 E(ELEC)=-22209.984 | | E(HARM)=0.000 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=24.521 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.559 grad(E)=0.711 E(BOND)=568.416 E(ANGL)=211.031 | | E(DIHE)=2234.527 E(IMPR)=65.679 E(VDW )=1491.072 E(ELEC)=-22210.092 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=24.522 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.401 grad(E)=0.568 E(BOND)=568.940 E(ANGL)=211.451 | | E(DIHE)=2234.538 E(IMPR)=65.526 E(VDW )=1492.412 E(ELEC)=-22213.087 | | E(HARM)=0.000 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=24.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17607.404 grad(E)=0.604 E(BOND)=568.990 E(ANGL)=211.489 | | E(DIHE)=2234.539 E(IMPR)=65.546 E(VDW )=1492.507 E(ELEC)=-22213.296 | | E(HARM)=0.000 E(CDIH)=8.283 E(NCS )=0.000 E(NOE )=24.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17608.264 grad(E)=0.467 E(BOND)=568.686 E(ANGL)=211.659 | | E(DIHE)=2234.380 E(IMPR)=65.511 E(VDW )=1493.518 E(ELEC)=-22214.790 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=24.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17608.414 grad(E)=0.657 E(BOND)=568.627 E(ANGL)=211.848 | | E(DIHE)=2234.284 E(IMPR)=65.638 E(VDW )=1494.163 E(ELEC)=-22215.721 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=24.573 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17608.647 grad(E)=1.303 E(BOND)=567.975 E(ANGL)=211.526 | | E(DIHE)=2234.115 E(IMPR)=66.487 E(VDW )=1495.690 E(ELEC)=-22217.224 | | E(HARM)=0.000 E(CDIH)=8.132 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17608.985 grad(E)=0.680 E(BOND)=568.193 E(ANGL)=211.622 | | E(DIHE)=2234.187 E(IMPR)=65.802 E(VDW )=1495.019 E(ELEC)=-22216.574 | | E(HARM)=0.000 E(CDIH)=8.149 E(NCS )=0.000 E(NOE )=24.617 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.708 grad(E)=0.444 E(BOND)=567.795 E(ANGL)=211.252 | | E(DIHE)=2234.113 E(IMPR)=65.790 E(VDW )=1495.855 E(ELEC)=-22217.365 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=24.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17609.764 grad(E)=0.549 E(BOND)=567.711 E(ANGL)=211.158 | | E(DIHE)=2234.087 E(IMPR)=65.878 E(VDW )=1496.164 E(ELEC)=-22217.652 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=24.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17610.375 grad(E)=0.575 E(BOND)=567.573 E(ANGL)=211.111 | | E(DIHE)=2234.009 E(IMPR)=65.878 E(VDW )=1496.887 E(ELEC)=-22218.804 | | E(HARM)=0.000 E(CDIH)=8.199 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17610.400 grad(E)=0.704 E(BOND)=567.567 E(ANGL)=211.118 | | E(DIHE)=2233.991 E(IMPR)=65.952 E(VDW )=1497.070 E(ELEC)=-22219.090 | | E(HARM)=0.000 E(CDIH)=8.204 E(NCS )=0.000 E(NOE )=24.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17611.003 grad(E)=0.614 E(BOND)=567.640 E(ANGL)=211.280 | | E(DIHE)=2233.938 E(IMPR)=65.792 E(VDW )=1498.003 E(ELEC)=-22220.751 | | E(HARM)=0.000 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=24.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17611.005 grad(E)=0.582 E(BOND)=567.630 E(ANGL)=211.268 | | E(DIHE)=2233.940 E(IMPR)=65.780 E(VDW )=1497.955 E(ELEC)=-22220.668 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=24.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17611.621 grad(E)=0.419 E(BOND)=567.617 E(ANGL)=211.301 | | E(DIHE)=2233.926 E(IMPR)=65.620 E(VDW )=1498.528 E(ELEC)=-22221.760 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=24.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-17611.829 grad(E)=0.596 E(BOND)=567.727 E(ANGL)=211.413 | | E(DIHE)=2233.919 E(IMPR)=65.645 E(VDW )=1499.116 E(ELEC)=-22222.856 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=24.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17612.506 grad(E)=0.734 E(BOND)=567.939 E(ANGL)=211.127 | | E(DIHE)=2233.963 E(IMPR)=65.601 E(VDW )=1500.279 E(ELEC)=-22224.678 | | E(HARM)=0.000 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=24.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17612.528 grad(E)=0.615 E(BOND)=567.878 E(ANGL)=211.151 | | E(DIHE)=2233.955 E(IMPR)=65.536 E(VDW )=1500.099 E(ELEC)=-22224.401 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=24.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17613.148 grad(E)=0.657 E(BOND)=568.377 E(ANGL)=210.773 | | E(DIHE)=2233.910 E(IMPR)=65.552 E(VDW )=1501.093 E(ELEC)=-22226.111 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=24.994 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.156 grad(E)=0.588 E(BOND)=568.311 E(ANGL)=210.802 | | E(DIHE)=2233.914 E(IMPR)=65.508 E(VDW )=1500.991 E(ELEC)=-22225.938 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=24.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17613.754 grad(E)=0.583 E(BOND)=568.869 E(ANGL)=210.671 | | E(DIHE)=2233.778 E(IMPR)=65.635 E(VDW )=1501.844 E(ELEC)=-22227.820 | | E(HARM)=0.000 E(CDIH)=8.252 E(NCS )=0.000 E(NOE )=25.017 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.755 grad(E)=0.602 E(BOND)=568.893 E(ANGL)=210.670 | | E(DIHE)=2233.773 E(IMPR)=65.651 E(VDW )=1501.873 E(ELEC)=-22227.885 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=25.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.190 grad(E)=0.756 E(BOND)=569.427 E(ANGL)=210.709 | | E(DIHE)=2233.618 E(IMPR)=65.987 E(VDW )=1502.750 E(ELEC)=-22229.997 | | E(HARM)=0.000 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=25.052 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17614.225 grad(E)=0.579 E(BOND)=569.290 E(ANGL)=210.686 | | E(DIHE)=2233.650 E(IMPR)=65.827 E(VDW )=1502.560 E(ELEC)=-22229.545 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=25.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.810 grad(E)=0.390 E(BOND)=569.587 E(ANGL)=210.738 | | E(DIHE)=2233.537 E(IMPR)=65.825 E(VDW )=1503.167 E(ELEC)=-22231.023 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=25.071 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17614.906 grad(E)=0.511 E(BOND)=569.846 E(ANGL)=210.819 | | E(DIHE)=2233.473 E(IMPR)=65.932 E(VDW )=1503.537 E(ELEC)=-22231.910 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=25.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17615.538 grad(E)=0.521 E(BOND)=569.826 E(ANGL)=210.588 | | E(DIHE)=2233.421 E(IMPR)=65.913 E(VDW )=1504.246 E(ELEC)=-22232.938 | | E(HARM)=0.000 E(CDIH)=8.312 E(NCS )=0.000 E(NOE )=25.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17615.560 grad(E)=0.626 E(BOND)=569.855 E(ANGL)=210.559 | | E(DIHE)=2233.410 E(IMPR)=65.965 E(VDW )=1504.406 E(ELEC)=-22233.165 | | E(HARM)=0.000 E(CDIH)=8.314 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17615.931 grad(E)=0.796 E(BOND)=569.746 E(ANGL)=210.398 | | E(DIHE)=2233.392 E(IMPR)=66.029 E(VDW )=1505.294 E(ELEC)=-22234.176 | | E(HARM)=0.000 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=25.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17616.016 grad(E)=0.524 E(BOND)=569.747 E(ANGL)=210.424 | | E(DIHE)=2233.396 E(IMPR)=65.874 E(VDW )=1505.023 E(ELEC)=-22233.873 | | E(HARM)=0.000 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=25.083 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.501 grad(E)=0.366 E(BOND)=569.506 E(ANGL)=210.422 | | E(DIHE)=2233.344 E(IMPR)=65.811 E(VDW )=1505.466 E(ELEC)=-22234.407 | | E(HARM)=0.000 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=25.058 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.678 grad(E)=0.504 E(BOND)=569.357 E(ANGL)=210.491 | | E(DIHE)=2233.292 E(IMPR)=65.888 E(VDW )=1505.947 E(ELEC)=-22234.974 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=25.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17617.166 grad(E)=0.654 E(BOND)=569.163 E(ANGL)=210.750 | | E(DIHE)=2233.278 E(IMPR)=65.909 E(VDW )=1506.743 E(ELEC)=-22236.272 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=24.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17617.185 grad(E)=0.542 E(BOND)=569.173 E(ANGL)=210.694 | | E(DIHE)=2233.280 E(IMPR)=65.846 E(VDW )=1506.611 E(ELEC)=-22236.061 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=24.986 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17617.641 grad(E)=0.567 E(BOND)=568.929 E(ANGL)=210.779 | | E(DIHE)=2233.282 E(IMPR)=65.847 E(VDW )=1507.248 E(ELEC)=-22236.965 | | E(HARM)=0.000 E(CDIH)=8.303 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17617.646 grad(E)=0.512 E(BOND)=568.942 E(ANGL)=210.764 | | E(DIHE)=2233.282 E(IMPR)=65.818 E(VDW )=1507.188 E(ELEC)=-22236.882 | | E(HARM)=0.000 E(CDIH)=8.301 E(NCS )=0.000 E(NOE )=24.941 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.124 grad(E)=0.472 E(BOND)=568.670 E(ANGL)=210.648 | | E(DIHE)=2233.272 E(IMPR)=65.719 E(VDW )=1507.689 E(ELEC)=-22237.356 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=24.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17618.140 grad(E)=0.564 E(BOND)=568.631 E(ANGL)=210.636 | | E(DIHE)=2233.271 E(IMPR)=65.748 E(VDW )=1507.801 E(ELEC)=-22237.460 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=24.886 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.506 grad(E)=0.666 E(BOND)=568.452 E(ANGL)=210.399 | | E(DIHE)=2233.251 E(IMPR)=65.760 E(VDW )=1508.426 E(ELEC)=-22238.002 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=24.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17618.533 grad(E)=0.516 E(BOND)=568.472 E(ANGL)=210.437 | | E(DIHE)=2233.254 E(IMPR)=65.686 E(VDW )=1508.296 E(ELEC)=-22237.891 | | E(HARM)=0.000 E(CDIH)=8.375 E(NCS )=0.000 E(NOE )=24.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.006 grad(E)=0.337 E(BOND)=568.551 E(ANGL)=210.267 | | E(DIHE)=2233.221 E(IMPR)=65.654 E(VDW )=1508.679 E(ELEC)=-22238.540 | | E(HARM)=0.000 E(CDIH)=8.367 E(NCS )=0.000 E(NOE )=24.796 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17619.123 grad(E)=0.438 E(BOND)=568.701 E(ANGL)=210.185 | | E(DIHE)=2233.197 E(IMPR)=65.733 E(VDW )=1508.991 E(ELEC)=-22239.057 | | E(HARM)=0.000 E(CDIH)=8.363 E(NCS )=0.000 E(NOE )=24.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17619.656 grad(E)=0.426 E(BOND)=569.196 E(ANGL)=210.246 | | E(DIHE)=2233.149 E(IMPR)=65.851 E(VDW )=1509.426 E(ELEC)=-22240.542 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=24.720 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17619.692 grad(E)=0.548 E(BOND)=569.407 E(ANGL)=210.297 | | E(DIHE)=2233.134 E(IMPR)=65.948 E(VDW )=1509.574 E(ELEC)=-22241.036 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17619.927 grad(E)=0.856 E(BOND)=570.058 E(ANGL)=210.518 | | E(DIHE)=2233.036 E(IMPR)=66.207 E(VDW )=1510.186 E(ELEC)=-22242.854 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=24.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17620.051 grad(E)=0.504 E(BOND)=569.784 E(ANGL)=210.415 | | E(DIHE)=2233.071 E(IMPR)=65.961 E(VDW )=1509.956 E(ELEC)=-22242.183 | | E(HARM)=0.000 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=24.673 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.492 grad(E)=0.340 E(BOND)=569.739 E(ANGL)=210.386 | | E(DIHE)=2232.959 E(IMPR)=65.922 E(VDW )=1510.263 E(ELEC)=-22242.716 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=24.650 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17620.595 grad(E)=0.458 E(BOND)=569.781 E(ANGL)=210.414 | | E(DIHE)=2232.874 E(IMPR)=65.989 E(VDW )=1510.503 E(ELEC)=-22243.123 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=24.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17621.026 grad(E)=0.553 E(BOND)=569.638 E(ANGL)=210.257 | | E(DIHE)=2232.862 E(IMPR)=65.964 E(VDW )=1510.827 E(ELEC)=-22243.547 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=24.624 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17621.027 grad(E)=0.529 E(BOND)=569.639 E(ANGL)=210.261 | | E(DIHE)=2232.863 E(IMPR)=65.954 E(VDW )=1510.813 E(ELEC)=-22243.530 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=24.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17621.369 grad(E)=0.606 E(BOND)=569.823 E(ANGL)=210.222 | | E(DIHE)=2232.915 E(IMPR)=65.924 E(VDW )=1511.057 E(ELEC)=-22244.281 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=24.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17621.384 grad(E)=0.495 E(BOND)=569.776 E(ANGL)=210.219 | | E(DIHE)=2232.906 E(IMPR)=65.881 E(VDW )=1511.013 E(ELEC)=-22244.152 | | E(HARM)=0.000 E(CDIH)=8.343 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17621.774 grad(E)=0.374 E(BOND)=569.992 E(ANGL)=210.254 | | E(DIHE)=2232.906 E(IMPR)=65.848 E(VDW )=1511.102 E(ELEC)=-22244.855 | | E(HARM)=0.000 E(CDIH)=8.344 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17621.794 grad(E)=0.458 E(BOND)=570.073 E(ANGL)=210.277 | | E(DIHE)=2232.907 E(IMPR)=65.892 E(VDW )=1511.128 E(ELEC)=-22245.053 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=24.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.180 grad(E)=0.452 E(BOND)=570.004 E(ANGL)=210.252 | | E(DIHE)=2232.880 E(IMPR)=65.949 E(VDW )=1511.218 E(ELEC)=-22245.499 | | E(HARM)=0.000 E(CDIH)=8.371 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17622.184 grad(E)=0.497 E(BOND)=570.005 E(ANGL)=210.255 | | E(DIHE)=2232.877 E(IMPR)=65.976 E(VDW )=1511.227 E(ELEC)=-22245.544 | | E(HARM)=0.000 E(CDIH)=8.374 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.583 grad(E)=0.413 E(BOND)=569.730 E(ANGL)=210.228 | | E(DIHE)=2232.860 E(IMPR)=66.023 E(VDW )=1511.279 E(ELEC)=-22245.772 | | E(HARM)=0.000 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=24.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17622.584 grad(E)=0.423 E(BOND)=569.726 E(ANGL)=210.229 | | E(DIHE)=2232.859 E(IMPR)=66.029 E(VDW )=1511.280 E(ELEC)=-22245.777 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=24.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.952 grad(E)=0.397 E(BOND)=569.237 E(ANGL)=210.111 | | E(DIHE)=2232.815 E(IMPR)=66.060 E(VDW )=1511.298 E(ELEC)=-22245.549 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=24.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17622.973 grad(E)=0.501 E(BOND)=569.112 E(ANGL)=210.089 | | E(DIHE)=2232.802 E(IMPR)=66.118 E(VDW )=1511.305 E(ELEC)=-22245.479 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=24.675 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.286 grad(E)=0.519 E(BOND)=568.775 E(ANGL)=210.096 | | E(DIHE)=2232.728 E(IMPR)=66.117 E(VDW )=1511.278 E(ELEC)=-22245.385 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=24.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17623.299 grad(E)=0.427 E(BOND)=568.818 E(ANGL)=210.088 | | E(DIHE)=2232.739 E(IMPR)=66.076 E(VDW )=1511.282 E(ELEC)=-22245.401 | | E(HARM)=0.000 E(CDIH)=8.409 E(NCS )=0.000 E(NOE )=24.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.634 grad(E)=0.328 E(BOND)=568.894 E(ANGL)=210.191 | | E(DIHE)=2232.699 E(IMPR)=66.017 E(VDW )=1511.205 E(ELEC)=-22245.771 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=24.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17623.711 grad(E)=0.471 E(BOND)=569.004 E(ANGL)=210.302 | | E(DIHE)=2232.670 E(IMPR)=66.057 E(VDW )=1511.151 E(ELEC)=-22246.050 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=24.712 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17623.895 grad(E)=0.738 E(BOND)=569.344 E(ANGL)=210.425 | | E(DIHE)=2232.604 E(IMPR)=66.197 E(VDW )=1511.033 E(ELEC)=-22246.671 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=24.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17623.976 grad(E)=0.444 E(BOND)=569.201 E(ANGL)=210.367 | | E(DIHE)=2232.627 E(IMPR)=66.040 E(VDW )=1511.073 E(ELEC)=-22246.451 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=24.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.302 grad(E)=0.295 E(BOND)=569.374 E(ANGL)=210.285 | | E(DIHE)=2232.569 E(IMPR)=66.014 E(VDW )=1511.021 E(ELEC)=-22246.715 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17624.372 grad(E)=0.384 E(BOND)=569.550 E(ANGL)=210.255 | | E(DIHE)=2232.529 E(IMPR)=66.073 E(VDW )=1510.986 E(ELEC)=-22246.904 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=24.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17624.728 grad(E)=0.358 E(BOND)=569.697 E(ANGL)=209.944 | | E(DIHE)=2232.444 E(IMPR)=66.128 E(VDW )=1510.880 E(ELEC)=-22246.953 | | E(HARM)=0.000 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=24.674 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17624.742 grad(E)=0.431 E(BOND)=569.751 E(ANGL)=209.883 | | E(DIHE)=2232.425 E(IMPR)=66.177 E(VDW )=1510.856 E(ELEC)=-22246.963 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=24.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17624.974 grad(E)=0.626 E(BOND)=570.002 E(ANGL)=209.759 | | E(DIHE)=2232.421 E(IMPR)=66.202 E(VDW )=1510.680 E(ELEC)=-22247.167 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=24.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17625.011 grad(E)=0.444 E(BOND)=569.916 E(ANGL)=209.781 | | E(DIHE)=2232.422 E(IMPR)=66.127 E(VDW )=1510.727 E(ELEC)=-22247.113 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=24.642 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.343 grad(E)=0.321 E(BOND)=570.041 E(ANGL)=209.925 | | E(DIHE)=2232.376 E(IMPR)=66.013 E(VDW )=1510.563 E(ELEC)=-22247.366 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=24.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17625.361 grad(E)=0.393 E(BOND)=570.099 E(ANGL)=209.980 | | E(DIHE)=2232.362 E(IMPR)=66.024 E(VDW )=1510.515 E(ELEC)=-22247.441 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=24.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.686 grad(E)=0.358 E(BOND)=570.067 E(ANGL)=210.149 | | E(DIHE)=2232.309 E(IMPR)=65.940 E(VDW )=1510.373 E(ELEC)=-22247.542 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=24.551 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17625.696 grad(E)=0.423 E(BOND)=570.076 E(ANGL)=210.194 | | E(DIHE)=2232.298 E(IMPR)=65.952 E(VDW )=1510.345 E(ELEC)=-22247.562 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=24.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17625.908 grad(E)=0.538 E(BOND)=570.030 E(ANGL)=210.213 | | E(DIHE)=2232.323 E(IMPR)=65.927 E(VDW )=1510.136 E(ELEC)=-22247.456 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=24.473 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17625.940 grad(E)=0.382 E(BOND)=570.027 E(ANGL)=210.197 | | E(DIHE)=2232.316 E(IMPR)=65.873 E(VDW )=1510.190 E(ELEC)=-22247.485 | | E(HARM)=0.000 E(CDIH)=8.450 E(NCS )=0.000 E(NOE )=24.491 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.215 grad(E)=0.318 E(BOND)=569.815 E(ANGL)=209.989 | | E(DIHE)=2232.301 E(IMPR)=65.851 E(VDW )=1510.048 E(ELEC)=-22247.141 | | E(HARM)=0.000 E(CDIH)=8.469 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17626.252 grad(E)=0.438 E(BOND)=569.733 E(ANGL)=209.898 | | E(DIHE)=2232.295 E(IMPR)=65.893 E(VDW )=1509.974 E(ELEC)=-22246.959 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 16 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 4.116 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.458 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.228 E(NOE)= 2.605 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.737 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.287 E(NOE)= 4.119 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 3 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 3 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 16 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 4.116 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.226 E(NOE)= 2.543 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.689 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.342 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.132 E(NOE)= 0.867 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.128 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.148 E(NOE)= 1.099 ========== spectrum 1 restraint 75 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.727 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.737 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.127 E(NOE)= 0.804 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.570 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 498 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.900 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.511 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.161 E(NOE)= 1.291 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.502 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.142 E(NOE)= 1.004 ========== 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)= 1.500 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.404 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.104 E(NOE)= 0.541 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.458 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.228 E(NOE)= 2.605 ========== spectrum 1 restraint 629 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.693 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.737 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.287 E(NOE)= 4.119 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 15 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(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 $RMS_NOE set to 0.198357E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 55.605 Energy= 0.013 C= 1.000 Equil= 28.000 Delta= -6.605 Range= 21.000 Exponent= 2 ======================================== 76 LEU C 77 GLU N 77 GLU CA 77 GLU C Dihedral= -101.575 Energy= 0.009 C= 1.000 Equil= -125.000 Delta= -5.425 Range= 18.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 2 RMS deviation= 0.994 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.993549 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 2.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.406 1.458 -0.052 0.664 250.000 ( 9 C | 10 N ) 1.276 1.329 -0.053 0.711 250.000 ( 56 C | 57 N ) 1.265 1.329 -0.064 1.034 250.000 ( 95 CA | 95 CB ) 1.592 1.540 0.052 0.685 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187536E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 HN | 14 N | 14 CA ) 114.149 119.237 -5.088 0.394 50.000 ( 13 C | 14 N | 14 HN ) 124.939 119.249 5.690 0.493 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.714 120.002 -5.288 0.426 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.934 120.002 -5.067 0.391 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.947 124.504 -5.556 0.470 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.501 120.002 -5.500 0.461 50.000 ( 56 CA | 56 CB | 56 HB2 ) 103.920 109.283 -5.363 0.438 50.000 ( 76 HN | 76 N | 76 CA ) 125.772 119.237 6.536 0.651 50.000 ( 76 N | 76 CA | 76 HA ) 102.251 108.051 -5.800 0.512 50.000 ( 76 HA | 76 CA | 76 C ) 103.256 108.991 -5.736 0.501 50.000 ( 76 CA | 76 CB | 76 HB2 ) 103.497 109.283 -5.786 0.510 50.000 ( 75 C | 76 N | 76 HN ) 112.148 119.249 -7.101 0.768 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.090 120.002 -5.911 0.532 50.000 ( 101 N | 101 CA | 101 C ) 105.942 111.140 -5.197 2.057 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.050 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05044 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) -170.272 180.000 -9.728 2.882 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.750 180.000 5.250 0.839 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 166.136 180.000 13.864 5.855 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 171.713 180.000 8.287 2.092 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -174.084 180.000 -5.916 1.066 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.016 180.000 5.984 1.091 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.620 180.000 5.380 0.882 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.071 180.000 7.929 1.915 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 172.217 180.000 7.783 1.845 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.674 180.000 5.326 0.864 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.675 180.000 -6.325 1.219 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.058 180.000 6.942 1.468 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.009 180.000 -5.991 1.093 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -172.266 180.000 -7.734 1.822 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -173.406 180.000 -6.594 1.325 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.184 180.000 7.816 1.861 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.350 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.34986 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3192 atoms have been selected out of 4869 SELRPN: 3192 atoms have been selected out of 4869 SELRPN: 3192 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4869 SELRPN: 1677 atoms have been selected out of 4869 SELRPN: 1677 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 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 4869 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9576 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17792.693 grad(E)=2.702 E(BOND)=569.733 E(ANGL)=106.780 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1509.974 E(ELEC)=-22246.959 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.4164 ----------------------- | Etotal =20501.969 grad(E)=156.038 E(BOND)=11701.829 E(ANGL)=26112.548 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=2434.608 E(ELEC)=-22014.794 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-17792.757 grad(E)=2.704 E(BOND)=569.603 E(ANGL)=106.839 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1509.929 E(ELEC)=-22246.906 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17792.867 grad(E)=2.702 E(BOND)=569.351 E(ANGL)=106.850 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1509.833 E(ELEC)=-22246.678 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-17792.985 grad(E)=2.707 E(BOND)=568.816 E(ANGL)=106.913 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1509.601 E(ELEC)=-22246.093 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17793.355 grad(E)=2.703 E(BOND)=568.335 E(ANGL)=106.905 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1509.398 E(ELEC)=-22245.771 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-17793.596 grad(E)=2.706 E(BOND)=567.769 E(ANGL)=106.934 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1509.136 E(ELEC)=-22245.213 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0019 ----------------------- | Etotal =-17793.527 grad(E)=2.755 E(BOND)=571.132 E(ANGL)=107.541 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1508.843 E(ELEC)=-22248.821 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0009 ----------------------- | Etotal =-17793.843 grad(E)=2.709 E(BOND)=569.212 E(ANGL)=107.099 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1508.976 E(ELEC)=-22246.908 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17793.926 grad(E)=2.709 E(BOND)=570.330 E(ANGL)=106.605 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1508.688 E(ELEC)=-22247.327 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-17793.992 grad(E)=2.701 E(BOND)=569.841 E(ANGL)=106.750 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1508.798 E(ELEC)=-22247.159 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17794.049 grad(E)=2.701 E(BOND)=569.792 E(ANGL)=106.733 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1508.710 E(ELEC)=-22247.063 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0032 ----------------------- | Etotal =-17794.440 grad(E)=2.703 E(BOND)=569.421 E(ANGL)=106.598 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1507.941 E(ELEC)=-22246.179 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0041 ----------------------- | Etotal =-17794.617 grad(E)=2.715 E(BOND)=569.131 E(ANGL)=106.473 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1507.030 E(ELEC)=-22245.029 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-17794.350 grad(E)=2.776 E(BOND)=570.686 E(ANGL)=108.537 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1505.655 E(ELEC)=-22247.006 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-17794.875 grad(E)=2.707 E(BOND)=569.662 E(ANGL)=107.110 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1506.434 E(ELEC)=-22245.858 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17795.012 grad(E)=2.701 E(BOND)=569.095 E(ANGL)=106.786 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1506.060 E(ELEC)=-22244.731 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17795.013 grad(E)=2.701 E(BOND)=569.051 E(ANGL)=106.759 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1506.025 E(ELEC)=-22244.626 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-17795.072 grad(E)=2.701 E(BOND)=569.079 E(ANGL)=106.750 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1505.908 E(ELEC)=-22244.587 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0041 ----------------------- | Etotal =-17795.347 grad(E)=2.712 E(BOND)=569.471 E(ANGL)=106.749 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1504.879 E(ELEC)=-22244.224 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-17795.586 grad(E)=2.712 E(BOND)=569.934 E(ANGL)=106.904 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1503.708 E(ELEC)=-22243.910 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17795.598 grad(E)=2.707 E(BOND)=569.836 E(ANGL)=106.843 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1503.913 E(ELEC)=-22243.968 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17795.820 grad(E)=2.703 E(BOND)=569.447 E(ANGL)=106.739 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1503.291 E(ELEC)=-22243.074 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-17795.911 grad(E)=2.704 E(BOND)=569.093 E(ANGL)=106.650 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1502.583 E(ELEC)=-22242.016 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-17796.002 grad(E)=2.707 E(BOND)=569.391 E(ANGL)=107.095 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1501.950 E(ELEC)=-22242.216 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0003 ----------------------- | Etotal =-17796.028 grad(E)=2.703 E(BOND)=569.258 E(ANGL)=106.936 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1502.152 E(ELEC)=-22242.152 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-17796.097 grad(E)=2.706 E(BOND)=568.587 E(ANGL)=106.571 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1501.865 E(ELEC)=-22240.898 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-17796.098 grad(E)=2.704 E(BOND)=568.663 E(ANGL)=106.608 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1501.899 E(ELEC)=-22241.045 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-17796.227 grad(E)=2.703 E(BOND)=568.556 E(ANGL)=106.637 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1501.660 E(ELEC)=-22240.858 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0020 ----------------------- | Etotal =-17796.536 grad(E)=2.709 E(BOND)=568.206 E(ANGL)=106.856 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1500.456 E(ELEC)=-22239.831 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0012 ----------------------- | Etotal =-17796.659 grad(E)=2.719 E(BOND)=568.885 E(ANGL)=107.312 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1499.512 E(ELEC)=-22240.146 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0005 ----------------------- | Etotal =-17796.791 grad(E)=2.705 E(BOND)=568.495 E(ANGL)=107.072 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1499.892 E(ELEC)=-22240.027 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-17796.785 grad(E)=2.713 E(BOND)=568.381 E(ANGL)=106.456 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1499.637 E(ELEC)=-22239.037 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-17796.854 grad(E)=2.702 E(BOND)=568.418 E(ANGL)=106.726 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1499.766 E(ELEC)=-22239.543 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17796.904 grad(E)=2.701 E(BOND)=568.714 E(ANGL)=106.728 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1499.672 E(ELEC)=-22239.796 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0020 ----------------------- | Etotal =-17797.039 grad(E)=2.704 E(BOND)=570.579 E(ANGL)=106.766 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1499.124 E(ELEC)=-22241.286 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-17797.254 grad(E)=2.712 E(BOND)=570.229 E(ANGL)=106.416 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1498.449 E(ELEC)=-22240.126 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-17797.261 grad(E)=2.717 E(BOND)=570.167 E(ANGL)=106.368 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1498.311 E(ELEC)=-22239.884 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17797.601 grad(E)=2.705 E(BOND)=569.924 E(ANGL)=106.490 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1497.404 E(ELEC)=-22239.197 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-17797.732 grad(E)=2.703 E(BOND)=569.773 E(ANGL)=106.704 | | E(DIHE)=2232.295 E(IMPR)=2.570 E(VDW )=1496.416 E(ELEC)=-22238.403 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | 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 | ------------------------------------------------------------------------------- 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 4869 X-PLOR> vector do (refx=x) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14607 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 668325 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 =-19583.568 grad(E)=2.396 E(BOND)=569.773 E(ANGL)=106.704 | | E(DIHE)=446.459 E(IMPR)=2.570 E(VDW )=1496.416 E(ELEC)=-22238.403 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19592.646 grad(E)=2.004 E(BOND)=565.713 E(ANGL)=107.825 | | E(DIHE)=446.537 E(IMPR)=2.672 E(VDW )=1494.561 E(ELEC)=-22241.327 | | E(HARM)=0.011 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=24.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19610.731 grad(E)=2.419 E(BOND)=560.651 E(ANGL)=118.142 | | E(DIHE)=446.947 E(IMPR)=3.309 E(VDW )=1486.796 E(ELEC)=-22254.217 | | E(HARM)=0.331 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=23.624 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19635.193 grad(E)=2.115 E(BOND)=553.346 E(ANGL)=132.332 | | E(DIHE)=447.114 E(IMPR)=5.214 E(VDW )=1478.254 E(ELEC)=-22276.708 | | E(HARM)=1.470 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=20.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19635.407 grad(E)=1.916 E(BOND)=552.330 E(ANGL)=130.703 | | E(DIHE)=447.093 E(IMPR)=5.013 E(VDW )=1478.924 E(ELEC)=-22274.788 | | E(HARM)=1.334 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=20.334 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19657.495 grad(E)=1.512 E(BOND)=547.915 E(ANGL)=135.085 | | E(DIHE)=447.405 E(IMPR)=7.047 E(VDW )=1469.657 E(ELEC)=-22287.681 | | E(HARM)=2.497 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=18.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19662.735 grad(E)=2.227 E(BOND)=551.253 E(ANGL)=141.321 | | E(DIHE)=447.719 E(IMPR)=9.057 E(VDW )=1463.220 E(ELEC)=-22297.701 | | E(HARM)=3.817 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=16.469 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-19673.923 grad(E)=2.727 E(BOND)=559.998 E(ANGL)=154.776 | | E(DIHE)=448.335 E(IMPR)=15.497 E(VDW )=1447.248 E(ELEC)=-22325.776 | | E(HARM)=8.378 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=13.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-19679.967 grad(E)=1.556 E(BOND)=549.954 E(ANGL)=148.150 | | E(DIHE)=448.064 E(IMPR)=12.839 E(VDW )=1452.732 E(ELEC)=-22315.353 | | E(HARM)=6.408 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=14.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19691.781 grad(E)=1.184 E(BOND)=549.610 E(ANGL)=146.210 | | E(DIHE)=448.183 E(IMPR)=14.750 E(VDW )=1448.962 E(ELEC)=-22323.310 | | E(HARM)=7.772 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=13.834 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19694.241 grad(E)=1.607 E(BOND)=552.254 E(ANGL)=146.139 | | E(DIHE)=448.284 E(IMPR)=16.181 E(VDW )=1446.586 E(ELEC)=-22328.742 | | E(HARM)=8.860 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=13.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19704.467 grad(E)=1.810 E(BOND)=555.147 E(ANGL)=146.322 | | E(DIHE)=448.871 E(IMPR)=19.373 E(VDW )=1442.387 E(ELEC)=-22342.809 | | E(HARM)=11.710 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=11.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19705.294 grad(E)=1.377 E(BOND)=552.439 E(ANGL)=145.634 | | E(DIHE)=448.736 E(IMPR)=18.642 E(VDW )=1443.214 E(ELEC)=-22339.772 | | E(HARM)=11.024 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=12.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19715.762 grad(E)=1.086 E(BOND)=549.958 E(ANGL)=146.567 | | E(DIHE)=449.025 E(IMPR)=20.344 E(VDW )=1442.294 E(ELEC)=-22350.954 | | E(HARM)=12.907 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=11.834 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19716.877 grad(E)=1.437 E(BOND)=550.981 E(ANGL)=147.796 | | E(DIHE)=449.169 E(IMPR)=21.179 E(VDW )=1441.998 E(ELEC)=-22356.062 | | E(HARM)=13.880 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=11.713 | | 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= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-19724.548 grad(E)=1.734 E(BOND)=549.061 E(ANGL)=149.394 | | E(DIHE)=449.821 E(IMPR)=23.817 E(VDW )=1441.959 E(ELEC)=-22370.836 | | E(HARM)=17.488 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=11.291 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19725.570 grad(E)=1.244 E(BOND)=547.431 E(ANGL)=148.454 | | E(DIHE)=449.647 E(IMPR)=23.108 E(VDW )=1441.887 E(ELEC)=-22367.063 | | E(HARM)=16.485 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=11.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19733.990 grad(E)=0.930 E(BOND)=545.408 E(ANGL)=148.992 | | E(DIHE)=449.919 E(IMPR)=24.515 E(VDW )=1441.941 E(ELEC)=-22377.618 | | E(HARM)=18.771 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=11.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19734.784 grad(E)=1.204 E(BOND)=546.283 E(ANGL)=149.794 | | E(DIHE)=450.040 E(IMPR)=25.136 E(VDW )=1442.043 E(ELEC)=-22382.011 | | E(HARM)=19.815 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=10.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19741.736 grad(E)=1.526 E(BOND)=547.922 E(ANGL)=152.261 | | E(DIHE)=450.551 E(IMPR)=27.143 E(VDW )=1440.114 E(ELEC)=-22397.465 | | E(HARM)=23.600 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=10.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-19742.013 grad(E)=1.262 E(BOND)=546.648 E(ANGL)=151.578 | | E(DIHE)=450.464 E(IMPR)=26.798 E(VDW )=1440.395 E(ELEC)=-22394.931 | | E(HARM)=22.935 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=10.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19750.128 grad(E)=0.999 E(BOND)=544.957 E(ANGL)=153.668 | | E(DIHE)=450.998 E(IMPR)=28.109 E(VDW )=1437.964 E(ELEC)=-22405.215 | | E(HARM)=26.367 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=10.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-19750.232 grad(E)=1.112 E(BOND)=545.193 E(ANGL)=154.143 | | E(DIHE)=451.069 E(IMPR)=28.285 E(VDW )=1437.689 E(ELEC)=-22406.507 | | E(HARM)=26.834 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=10.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19756.771 grad(E)=1.140 E(BOND)=544.702 E(ANGL)=155.533 | | E(DIHE)=451.458 E(IMPR)=29.060 E(VDW )=1435.244 E(ELEC)=-22414.787 | | E(HARM)=29.849 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=10.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19756.780 grad(E)=1.182 E(BOND)=544.840 E(ANGL)=155.632 | | E(DIHE)=451.473 E(IMPR)=29.092 E(VDW )=1435.159 E(ELEC)=-22415.097 | | E(HARM)=29.970 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=10.388 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19762.375 grad(E)=1.098 E(BOND)=545.259 E(ANGL)=157.382 | | E(DIHE)=452.021 E(IMPR)=29.995 E(VDW )=1432.432 E(ELEC)=-22425.478 | | E(HARM)=33.505 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=10.429 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19762.502 grad(E)=0.942 E(BOND)=544.632 E(ANGL)=156.987 | | E(DIHE)=451.948 E(IMPR)=29.867 E(VDW )=1432.763 E(ELEC)=-22424.131 | | E(HARM)=33.017 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=10.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19767.039 grad(E)=0.741 E(BOND)=542.991 E(ANGL)=158.317 | | E(DIHE)=452.269 E(IMPR)=30.222 E(VDW )=1432.141 E(ELEC)=-22430.140 | | E(HARM)=35.006 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=10.295 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-19767.363 grad(E)=0.932 E(BOND)=543.252 E(ANGL)=159.009 | | E(DIHE)=452.383 E(IMPR)=30.358 E(VDW )=1431.956 E(ELEC)=-22432.212 | | E(HARM)=35.731 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=10.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-19771.312 grad(E)=1.018 E(BOND)=543.477 E(ANGL)=160.849 | | E(DIHE)=452.931 E(IMPR)=30.785 E(VDW )=1431.292 E(ELEC)=-22441.231 | | E(HARM)=38.376 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=10.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19771.438 grad(E)=0.854 E(BOND)=542.958 E(ANGL)=160.423 | | E(DIHE)=452.847 E(IMPR)=30.713 E(VDW )=1431.375 E(ELEC)=-22439.880 | | E(HARM)=37.959 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=10.095 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19775.157 grad(E)=0.770 E(BOND)=543.038 E(ANGL)=160.378 | | E(DIHE)=453.232 E(IMPR)=30.969 E(VDW )=1430.939 E(ELEC)=-22446.068 | | E(HARM)=39.827 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=9.962 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19775.187 grad(E)=0.842 E(BOND)=543.271 E(ANGL)=160.444 | | E(DIHE)=453.272 E(IMPR)=30.998 E(VDW )=1430.905 E(ELEC)=-22446.682 | | E(HARM)=40.023 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=9.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19778.986 grad(E)=0.820 E(BOND)=543.341 E(ANGL)=160.527 | | E(DIHE)=453.631 E(IMPR)=31.411 E(VDW )=1430.763 E(ELEC)=-22453.108 | | E(HARM)=42.036 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=9.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-19778.995 grad(E)=0.861 E(BOND)=543.452 E(ANGL)=160.576 | | E(DIHE)=453.650 E(IMPR)=31.435 E(VDW )=1430.761 E(ELEC)=-22453.440 | | E(HARM)=42.146 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=9.641 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19781.928 grad(E)=0.975 E(BOND)=544.188 E(ANGL)=161.797 | | E(DIHE)=454.151 E(IMPR)=32.093 E(VDW )=1430.110 E(ELEC)=-22460.840 | | E(HARM)=44.493 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=9.374 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19782.093 grad(E)=0.777 E(BOND)=543.585 E(ANGL)=161.420 | | E(DIHE)=454.055 E(IMPR)=31.960 E(VDW )=1430.216 E(ELEC)=-22459.452 | | E(HARM)=44.032 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=9.420 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19785.091 grad(E)=0.630 E(BOND)=542.558 E(ANGL)=161.246 | | E(DIHE)=454.343 E(IMPR)=32.421 E(VDW )=1430.031 E(ELEC)=-22462.991 | | E(HARM)=45.523 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=9.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19785.195 grad(E)=0.751 E(BOND)=542.714 E(ANGL)=161.321 | | E(DIHE)=454.409 E(IMPR)=32.533 E(VDW )=1430.004 E(ELEC)=-22463.786 | | E(HARM)=45.875 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=9.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19787.791 grad(E)=0.772 E(BOND)=542.404 E(ANGL)=161.571 | | E(DIHE)=454.701 E(IMPR)=33.106 E(VDW )=1429.671 E(ELEC)=-22468.192 | | E(HARM)=47.518 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=9.372 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14607 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19835.309 grad(E)=0.825 E(BOND)=542.404 E(ANGL)=161.571 | | E(DIHE)=454.701 E(IMPR)=33.106 E(VDW )=1429.671 E(ELEC)=-22468.192 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=9.372 | | 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= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-19831.686 grad(E)=2.141 E(BOND)=548.129 E(ANGL)=162.836 | | E(DIHE)=454.801 E(IMPR)=33.918 E(VDW )=1428.397 E(ELEC)=-22472.847 | | E(HARM)=0.071 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=9.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-19837.134 grad(E)=0.602 E(BOND)=541.995 E(ANGL)=161.700 | | E(DIHE)=454.732 E(IMPR)=33.395 E(VDW )=1429.193 E(ELEC)=-22469.882 | | E(HARM)=0.009 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=9.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19838.665 grad(E)=0.448 E(BOND)=541.758 E(ANGL)=161.987 | | E(DIHE)=454.778 E(IMPR)=33.795 E(VDW )=1428.884 E(ELEC)=-22471.605 | | E(HARM)=0.028 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=9.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-19839.411 grad(E)=0.669 E(BOND)=542.301 E(ANGL)=162.678 | | E(DIHE)=454.842 E(IMPR)=34.342 E(VDW )=1428.490 E(ELEC)=-22473.919 | | E(HARM)=0.078 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=9.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19841.825 grad(E)=0.693 E(BOND)=542.039 E(ANGL)=164.748 | | E(DIHE)=455.024 E(IMPR)=35.623 E(VDW )=1427.414 E(ELEC)=-22478.782 | | E(HARM)=0.252 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=9.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-19841.833 grad(E)=0.735 E(BOND)=542.114 E(ANGL)=164.911 | | E(DIHE)=455.036 E(IMPR)=35.705 E(VDW )=1427.350 E(ELEC)=-22479.087 | | E(HARM)=0.267 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=9.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19844.729 grad(E)=0.667 E(BOND)=541.631 E(ANGL)=167.612 | | E(DIHE)=455.409 E(IMPR)=37.253 E(VDW )=1425.589 E(ELEC)=-22484.779 | | E(HARM)=0.598 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=9.562 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19844.844 grad(E)=0.807 E(BOND)=541.806 E(ANGL)=168.402 | | E(DIHE)=455.501 E(IMPR)=37.641 E(VDW )=1425.184 E(ELEC)=-22486.162 | | E(HARM)=0.704 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=9.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-19848.052 grad(E)=0.665 E(BOND)=541.176 E(ANGL)=172.181 | | E(DIHE)=455.832 E(IMPR)=39.717 E(VDW )=1423.331 E(ELEC)=-22493.172 | | E(HARM)=1.407 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19848.066 grad(E)=0.710 E(BOND)=541.247 E(ANGL)=172.499 | | E(DIHE)=455.857 E(IMPR)=39.870 E(VDW )=1423.208 E(ELEC)=-22493.674 | | E(HARM)=1.469 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=9.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19850.516 grad(E)=0.737 E(BOND)=541.459 E(ANGL)=174.875 | | E(DIHE)=456.228 E(IMPR)=41.532 E(VDW )=1421.484 E(ELEC)=-22499.588 | | E(HARM)=2.290 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19850.516 grad(E)=0.724 E(BOND)=541.426 E(ANGL)=174.827 | | E(DIHE)=456.222 E(IMPR)=41.503 E(VDW )=1421.511 E(ELEC)=-22499.487 | | E(HARM)=2.274 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=9.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19853.114 grad(E)=0.624 E(BOND)=541.613 E(ANGL)=176.820 | | E(DIHE)=456.547 E(IMPR)=43.002 E(VDW )=1420.237 E(ELEC)=-22505.898 | | E(HARM)=3.277 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=9.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-19853.123 grad(E)=0.661 E(BOND)=541.715 E(ANGL)=176.976 | | E(DIHE)=456.567 E(IMPR)=43.097 E(VDW )=1420.163 E(ELEC)=-22506.294 | | E(HARM)=3.347 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=9.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19855.441 grad(E)=0.705 E(BOND)=541.786 E(ANGL)=178.527 | | E(DIHE)=456.895 E(IMPR)=43.990 E(VDW )=1419.874 E(ELEC)=-22511.777 | | E(HARM)=4.388 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=8.946 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-19855.452 grad(E)=0.756 E(BOND)=541.888 E(ANGL)=178.671 | | E(DIHE)=456.920 E(IMPR)=44.057 E(VDW )=1419.857 E(ELEC)=-22512.184 | | E(HARM)=4.473 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=8.931 | | 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 668278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19858.311 grad(E)=0.571 E(BOND)=541.427 E(ANGL)=179.731 | | E(DIHE)=457.349 E(IMPR)=44.859 E(VDW )=1419.993 E(ELEC)=-22518.502 | | E(HARM)=5.773 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=8.796 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19858.464 grad(E)=0.703 E(BOND)=541.701 E(ANGL)=180.192 | | E(DIHE)=457.476 E(IMPR)=45.100 E(VDW )=1420.056 E(ELEC)=-22520.351 | | E(HARM)=6.197 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=8.762 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19861.315 grad(E)=0.703 E(BOND)=541.422 E(ANGL)=181.362 | | E(DIHE)=457.921 E(IMPR)=45.685 E(VDW )=1420.694 E(ELEC)=-22527.437 | | E(HARM)=7.907 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=8.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19861.343 grad(E)=0.772 E(BOND)=541.564 E(ANGL)=181.539 | | E(DIHE)=457.969 E(IMPR)=45.751 E(VDW )=1420.771 E(ELEC)=-22528.198 | | E(HARM)=8.109 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=8.664 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19864.530 grad(E)=0.634 E(BOND)=541.145 E(ANGL)=181.946 | | E(DIHE)=458.463 E(IMPR)=46.255 E(VDW )=1421.417 E(ELEC)=-22535.113 | | E(HARM)=10.302 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=8.576 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-19864.566 grad(E)=0.704 E(BOND)=541.311 E(ANGL)=182.068 | | E(DIHE)=458.523 E(IMPR)=46.320 E(VDW )=1421.506 E(ELEC)=-22535.933 | | E(HARM)=10.587 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=8.568 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19867.259 grad(E)=0.700 E(BOND)=541.926 E(ANGL)=181.817 | | E(DIHE)=459.047 E(IMPR)=46.671 E(VDW )=1421.652 E(ELEC)=-22542.394 | | E(HARM)=12.890 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=8.670 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19867.259 grad(E)=0.705 E(BOND)=541.941 E(ANGL)=181.819 | | E(DIHE)=459.050 E(IMPR)=46.673 E(VDW )=1421.653 E(ELEC)=-22542.436 | | E(HARM)=12.906 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=8.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19869.411 grad(E)=0.710 E(BOND)=542.811 E(ANGL)=182.026 | | E(DIHE)=459.438 E(IMPR)=46.992 E(VDW )=1421.346 E(ELEC)=-22548.377 | | E(HARM)=15.430 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=8.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19869.503 grad(E)=0.579 E(BOND)=542.392 E(ANGL)=181.892 | | E(DIHE)=459.371 E(IMPR)=46.932 E(VDW )=1421.384 E(ELEC)=-22547.376 | | E(HARM)=14.981 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=8.731 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19871.026 grad(E)=0.498 E(BOND)=541.960 E(ANGL)=182.082 | | E(DIHE)=459.628 E(IMPR)=47.086 E(VDW )=1420.961 E(ELEC)=-22550.068 | | E(HARM)=16.365 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=8.785 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19871.026 grad(E)=0.501 E(BOND)=541.963 E(ANGL)=182.086 | | E(DIHE)=459.630 E(IMPR)=47.088 E(VDW )=1420.958 E(ELEC)=-22550.087 | | E(HARM)=16.375 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=8.786 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19872.261 grad(E)=0.466 E(BOND)=541.476 E(ANGL)=183.403 | | E(DIHE)=459.819 E(IMPR)=47.180 E(VDW )=1420.179 E(ELEC)=-22552.603 | | E(HARM)=17.369 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=8.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19872.270 grad(E)=0.507 E(BOND)=541.490 E(ANGL)=183.551 | | E(DIHE)=459.837 E(IMPR)=47.190 E(VDW )=1420.109 E(ELEC)=-22552.839 | | E(HARM)=17.465 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=8.862 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19873.325 grad(E)=0.505 E(BOND)=540.340 E(ANGL)=185.831 | | E(DIHE)=460.006 E(IMPR)=47.359 E(VDW )=1419.249 E(ELEC)=-22555.521 | | E(HARM)=18.471 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=9.040 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-19873.350 grad(E)=0.433 E(BOND)=540.382 E(ANGL)=185.492 | | E(DIHE)=459.983 E(IMPR)=47.334 E(VDW )=1419.359 E(ELEC)=-22555.165 | | E(HARM)=18.333 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=9.015 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19874.355 grad(E)=0.373 E(BOND)=539.964 E(ANGL)=185.956 | | E(DIHE)=460.121 E(IMPR)=47.510 E(VDW )=1419.030 E(ELEC)=-22556.931 | | E(HARM)=18.868 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=9.113 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-19874.439 grad(E)=0.488 E(BOND)=539.993 E(ANGL)=186.195 | | E(DIHE)=460.175 E(IMPR)=47.583 E(VDW )=1418.911 E(ELEC)=-22557.612 | | E(HARM)=19.084 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=9.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19875.556 grad(E)=0.430 E(BOND)=540.272 E(ANGL)=186.480 | | E(DIHE)=460.286 E(IMPR)=47.959 E(VDW )=1418.455 E(ELEC)=-22560.369 | | E(HARM)=19.766 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=9.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-19875.556 grad(E)=0.441 E(BOND)=540.295 E(ANGL)=186.494 | | E(DIHE)=460.289 E(IMPR)=47.969 E(VDW )=1418.445 E(ELEC)=-22560.439 | | E(HARM)=19.784 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=9.311 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19876.605 grad(E)=0.373 E(BOND)=540.928 E(ANGL)=185.741 | | E(DIHE)=460.486 E(IMPR)=48.312 E(VDW )=1418.011 E(ELEC)=-22562.056 | | E(HARM)=20.310 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=9.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19876.630 grad(E)=0.433 E(BOND)=541.143 E(ANGL)=185.645 | | E(DIHE)=460.522 E(IMPR)=48.378 E(VDW )=1417.937 E(ELEC)=-22562.350 | | E(HARM)=20.411 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=9.423 | | 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= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-19877.347 grad(E)=0.485 E(BOND)=542.298 E(ANGL)=183.904 | | E(DIHE)=460.687 E(IMPR)=48.892 E(VDW )=1418.015 E(ELEC)=-22564.051 | | E(HARM)=20.950 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=9.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4869 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72073 18.73958 -8.86841 velocity [A/ps] : -0.00751 -0.00689 -0.01826 ang. mom. [amu A/ps] :-116662.14975 86819.29626 102234.03254 kin. ener. [Kcal/mol] : 0.12724 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72073 18.73958 -8.86841 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18490.509 E(kin)=1407.789 temperature=96.999 | | Etotal =-19898.298 grad(E)=0.522 E(BOND)=542.298 E(ANGL)=183.904 | | E(DIHE)=460.687 E(IMPR)=48.892 E(VDW )=1418.015 E(ELEC)=-22564.051 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=9.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16725.611 E(kin)=1184.289 temperature=81.599 | | Etotal =-17909.901 grad(E)=16.385 E(BOND)=1069.661 E(ANGL)=537.695 | | E(DIHE)=473.615 E(IMPR)=83.524 E(VDW )=1450.367 E(ELEC)=-21905.577 | | E(HARM)=361.369 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=13.906 | | 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)=-17466.163 E(kin)=1162.545 temperature=80.101 | | Etotal =-18628.708 grad(E)=12.723 E(BOND)=818.415 E(ANGL)=427.856 | | E(DIHE)=467.131 E(IMPR)=64.364 E(VDW )=1478.632 E(ELEC)=-22200.477 | | E(HARM)=299.586 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=11.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=560.482 E(kin)=144.693 temperature=9.970 | | Etotal =489.294 grad(E)=2.477 E(BOND)=89.184 E(ANGL)=84.003 | | E(DIHE)=4.308 E(IMPR)=9.290 E(VDW )=26.765 E(ELEC)=240.812 | | E(HARM)=125.085 E(CDIH)=1.107 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 668326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17006.693 E(kin)=1491.447 temperature=102.763 | | Etotal =-18498.140 grad(E)=15.048 E(BOND)=815.072 E(ANGL)=521.466 | | E(DIHE)=484.961 E(IMPR)=75.657 E(VDW )=1478.561 E(ELEC)=-22207.822 | | E(HARM)=319.338 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=9.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16792.426 E(kin)=1509.219 temperature=103.988 | | Etotal =-18301.645 grad(E)=14.571 E(BOND)=883.580 E(ANGL)=504.004 | | E(DIHE)=483.111 E(IMPR)=87.029 E(VDW )=1434.418 E(ELEC)=-22065.784 | | E(HARM)=355.218 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=11.353 | | 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)=127.289 E(kin)=125.064 temperature=8.617 | | Etotal =189.085 grad(E)=1.801 E(BOND)=84.357 E(ANGL)=61.332 | | E(DIHE)=3.561 E(IMPR)=4.663 E(VDW )=28.959 E(ELEC)=99.053 | | E(HARM)=26.366 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=1.182 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17129.294 E(kin)=1335.882 temperature=92.044 | | Etotal =-18465.176 grad(E)=13.647 E(BOND)=850.998 E(ANGL)=465.930 | | E(DIHE)=475.121 E(IMPR)=75.696 E(VDW )=1456.525 E(ELEC)=-22133.130 | | E(HARM)=327.402 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=11.389 | | 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 100 steps ----------------------- | E(kin)+E(total)=527.875 E(kin)=219.851 temperature=15.148 | | Etotal =405.368 grad(E)=2.354 E(BOND)=92.718 E(ANGL)=82.817 | | E(DIHE)=8.914 E(IMPR)=13.507 E(VDW )=35.584 E(ELEC)=196.052 | | E(HARM)=94.575 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=1.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16931.749 E(kin)=1464.474 temperature=100.905 | | Etotal =-18396.224 grad(E)=13.936 E(BOND)=866.581 E(ANGL)=484.309 | | E(DIHE)=482.903 E(IMPR)=75.150 E(VDW )=1487.520 E(ELEC)=-22139.548 | | E(HARM)=331.239 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=10.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16973.754 E(kin)=1438.150 temperature=99.091 | | Etotal =-18411.904 grad(E)=14.112 E(BOND)=875.701 E(ANGL)=484.648 | | E(DIHE)=483.622 E(IMPR)=70.272 E(VDW )=1501.664 E(ELEC)=-22184.300 | | E(HARM)=339.403 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=12.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.025 E(kin)=83.971 temperature=5.786 | | Etotal =85.800 grad(E)=1.284 E(BOND)=65.843 E(ANGL)=37.072 | | E(DIHE)=1.143 E(IMPR)=1.889 E(VDW )=18.144 E(ELEC)=29.970 | | E(HARM)=8.975 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=1.554 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17077.447 E(kin)=1369.971 temperature=94.393 | | Etotal =-18447.419 grad(E)=13.802 E(BOND)=859.232 E(ANGL)=472.169 | | E(DIHE)=477.955 E(IMPR)=73.888 E(VDW )=1471.571 E(ELEC)=-22150.187 | | E(HARM)=331.402 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=11.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=437.616 E(kin)=192.087 temperature=13.235 | | Etotal =335.609 grad(E)=2.072 E(BOND)=85.509 E(ANGL)=71.473 | | E(DIHE)=8.335 E(IMPR)=11.374 E(VDW )=37.505 E(ELEC)=162.805 | | E(HARM)=77.600 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=1.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16964.429 E(kin)=1445.482 temperature=99.596 | | Etotal =-18409.910 grad(E)=14.180 E(BOND)=850.582 E(ANGL)=491.413 | | E(DIHE)=473.774 E(IMPR)=78.028 E(VDW )=1461.697 E(ELEC)=-22119.550 | | E(HARM)=337.696 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=10.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16936.358 E(kin)=1457.955 temperature=100.455 | | Etotal =-18394.313 grad(E)=14.193 E(BOND)=854.121 E(ANGL)=487.063 | | E(DIHE)=478.785 E(IMPR)=81.066 E(VDW )=1458.211 E(ELEC)=-22116.858 | | E(HARM)=344.868 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=13.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.981 E(kin)=59.286 temperature=4.085 | | Etotal =57.204 grad(E)=0.661 E(BOND)=58.589 E(ANGL)=19.131 | | E(DIHE)=3.012 E(IMPR)=2.024 E(VDW )=11.524 E(ELEC)=32.592 | | E(HARM)=10.050 E(CDIH)=1.147 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)=-17042.175 E(kin)=1391.967 temperature=95.909 | | Etotal =-18434.142 grad(E)=13.900 E(BOND)=857.954 E(ANGL)=475.893 | | E(DIHE)=478.162 E(IMPR)=75.683 E(VDW )=1468.231 E(ELEC)=-22141.855 | | E(HARM)=334.769 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=12.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=383.934 E(kin)=173.214 temperature=11.935 | | Etotal =292.954 grad(E)=1.832 E(BOND)=79.667 E(ANGL)=62.964 | | E(DIHE)=7.382 E(IMPR)=10.378 E(VDW )=33.491 E(ELEC)=142.664 | | E(HARM)=67.643 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72187 18.73910 -8.86866 velocity [A/ps] : -0.00006 0.00083 0.01632 ang. mom. [amu A/ps] : 58840.07672 63439.38549 26815.46343 kin. ener. [Kcal/mol] : 0.07767 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72187 18.73910 -8.86866 velocity [A/ps] : -0.02958 0.01651 0.01212 ang. mom. [amu A/ps] : 35001.69214 21330.76389 -86455.51608 kin. ener. [Kcal/mol] : 0.37656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72187 18.73910 -8.86866 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15854.442 E(kin)=2893.165 temperature=199.344 | | Etotal =-18747.606 grad(E)=13.812 E(BOND)=850.582 E(ANGL)=491.413 | | E(DIHE)=473.774 E(IMPR)=78.028 E(VDW )=1461.697 E(ELEC)=-22119.550 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=10.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13771.361 E(kin)=2726.110 temperature=187.833 | | Etotal =-16497.472 grad(E)=22.573 E(BOND)=1454.773 E(ANGL)=876.023 | | E(DIHE)=488.990 E(IMPR)=100.006 E(VDW )=1429.400 E(ELEC)=-21546.329 | | E(HARM)=678.678 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=10.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14588.932 E(kin)=2560.961 temperature=176.454 | | Etotal =-17149.893 grad(E)=20.270 E(BOND)=1231.578 E(ANGL)=765.482 | | E(DIHE)=479.987 E(IMPR)=87.660 E(VDW )=1467.323 E(ELEC)=-21789.289 | | E(HARM)=583.721 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=17.313 | | 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)=686.791 E(kin)=195.274 temperature=13.455 | | Etotal =574.773 grad(E)=1.817 E(BOND)=112.953 E(ANGL)=95.010 | | E(DIHE)=4.397 E(IMPR)=8.966 E(VDW )=44.959 E(ELEC)=227.931 | | E(HARM)=229.545 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=5.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13945.590 E(kin)=2934.925 temperature=202.221 | | Etotal =-16880.515 grad(E)=22.296 E(BOND)=1322.870 E(ANGL)=902.195 | | E(DIHE)=494.331 E(IMPR)=97.022 E(VDW )=1598.063 E(ELEC)=-21955.513 | | E(HARM)=634.493 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=18.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13795.341 E(kin)=2938.680 temperature=202.480 | | Etotal =-16734.021 grad(E)=21.836 E(BOND)=1339.256 E(ANGL)=852.878 | | E(DIHE)=493.969 E(IMPR)=98.843 E(VDW )=1509.381 E(ELEC)=-21704.855 | | E(HARM)=653.861 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=14.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.933 E(kin)=108.610 temperature=7.483 | | Etotal =150.040 grad(E)=1.170 E(BOND)=81.102 E(ANGL)=60.501 | | E(DIHE)=3.035 E(IMPR)=1.808 E(VDW )=54.312 E(ELEC)=136.485 | | E(HARM)=12.401 E(CDIH)=1.594 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14192.137 E(kin)=2749.820 temperature=189.467 | | Etotal =-16941.957 grad(E)=21.053 E(BOND)=1285.417 E(ANGL)=809.180 | | E(DIHE)=486.978 E(IMPR)=93.251 E(VDW )=1488.352 E(ELEC)=-21747.072 | | E(HARM)=618.791 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=15.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=630.342 E(kin)=246.236 temperature=16.966 | | Etotal =468.695 grad(E)=1.717 E(BOND)=112.101 E(ANGL)=90.847 | | E(DIHE)=7.946 E(IMPR)=8.550 E(VDW )=54.109 E(ELEC)=192.543 | | E(HARM)=166.290 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13833.169 E(kin)=2845.771 temperature=196.078 | | Etotal =-16678.940 grad(E)=21.969 E(BOND)=1383.945 E(ANGL)=846.591 | | E(DIHE)=492.149 E(IMPR)=90.411 E(VDW )=1488.890 E(ELEC)=-21662.525 | | E(HARM)=660.330 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=13.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13916.822 E(kin)=2880.867 temperature=198.496 | | Etotal =-16797.689 grad(E)=21.569 E(BOND)=1329.715 E(ANGL)=833.790 | | E(DIHE)=496.929 E(IMPR)=94.449 E(VDW )=1497.826 E(ELEC)=-21732.234 | | E(HARM)=658.741 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=14.564 | | 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)=46.251 E(kin)=84.478 temperature=5.821 | | Etotal =99.263 grad(E)=0.967 E(BOND)=85.269 E(ANGL)=47.175 | | E(DIHE)=2.429 E(IMPR)=3.753 E(VDW )=29.010 E(ELEC)=70.371 | | E(HARM)=16.439 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=1.655 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14100.365 E(kin)=2793.503 temperature=192.477 | | Etotal =-16893.868 grad(E)=21.225 E(BOND)=1300.183 E(ANGL)=817.384 | | E(DIHE)=490.295 E(IMPR)=93.650 E(VDW )=1491.510 E(ELEC)=-21742.126 | | E(HARM)=632.108 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=15.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=531.455 E(kin)=215.909 temperature=14.876 | | Etotal =392.886 grad(E)=1.529 E(BOND)=106.007 E(ANGL)=79.866 | | E(DIHE)=8.128 E(IMPR)=7.331 E(VDW )=47.459 E(ELEC)=162.526 | | E(HARM)=137.403 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=3.979 | | 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 668037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14036.785 E(kin)=3090.732 temperature=212.956 | | Etotal =-17127.517 grad(E)=19.680 E(BOND)=1172.056 E(ANGL)=765.486 | | E(DIHE)=480.279 E(IMPR)=84.433 E(VDW )=1496.465 E(ELEC)=-21746.085 | | E(HARM)=597.250 E(CDIH)=7.135 E(NCS )=0.000 E(NOE )=15.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13904.861 E(kin)=2942.427 temperature=202.738 | | Etotal =-16847.288 grad(E)=21.535 E(BOND)=1313.855 E(ANGL)=825.048 | | E(DIHE)=488.398 E(IMPR)=90.171 E(VDW )=1512.723 E(ELEC)=-21732.057 | | E(HARM)=628.877 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=17.359 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.567 E(kin)=71.832 temperature=4.949 | | Etotal =105.721 grad(E)=0.875 E(BOND)=77.193 E(ANGL)=40.670 | | E(DIHE)=5.217 E(IMPR)=2.842 E(VDW )=15.253 E(ELEC)=85.235 | | E(HARM)=15.855 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=1.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14051.489 E(kin)=2830.734 temperature=195.042 | | Etotal =-16882.223 grad(E)=21.303 E(BOND)=1303.601 E(ANGL)=819.300 | | E(DIHE)=489.821 E(IMPR)=92.781 E(VDW )=1496.813 E(ELEC)=-21739.609 | | E(HARM)=631.300 E(CDIH)=7.801 E(NCS )=0.000 E(NOE )=15.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=469.053 E(kin)=201.024 temperature=13.851 | | Etotal =344.921 grad(E)=1.401 E(BOND)=99.764 E(ANGL)=72.169 | | E(DIHE)=7.552 E(IMPR)=6.678 E(VDW )=42.799 E(ELEC)=147.127 | | E(HARM)=119.267 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=3.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72322 18.73934 -8.86919 velocity [A/ps] : 0.01203 -0.03624 -0.04575 ang. mom. [amu A/ps] : -7440.64812 7822.44815 19104.96597 kin. ener. [Kcal/mol] : 1.03297 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72322 18.73934 -8.86919 velocity [A/ps] : 0.03854 0.03859 0.02983 ang. mom. [amu A/ps] : -52368.26393 58989.14016-117559.99628 kin. ener. [Kcal/mol] : 1.12423 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72322 18.73934 -8.86919 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13393.418 E(kin)=4331.349 temperature=298.437 | | Etotal =-17724.766 grad(E)=19.200 E(BOND)=1172.056 E(ANGL)=765.486 | | E(DIHE)=480.279 E(IMPR)=84.433 E(VDW )=1496.465 E(ELEC)=-21746.085 | | E(HARM)=0.000 E(CDIH)=7.135 E(NCS )=0.000 E(NOE )=15.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10630.510 E(kin)=4136.313 temperature=284.999 | | Etotal =-14766.823 grad(E)=27.945 E(BOND)=2000.075 E(ANGL)=1248.444 | | E(DIHE)=496.871 E(IMPR)=113.558 E(VDW )=1433.287 E(ELEC)=-21104.104 | | E(HARM)=1022.939 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=13.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11737.748 E(kin)=3899.544 temperature=268.685 | | Etotal =-15637.292 grad(E)=25.356 E(BOND)=1663.918 E(ANGL)=1105.148 | | E(DIHE)=487.720 E(IMPR)=99.728 E(VDW )=1532.279 E(ELEC)=-21399.204 | | E(HARM)=844.406 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=18.958 | | 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)=908.242 E(kin)=238.268 temperature=16.417 | | Etotal =766.427 grad(E)=1.729 E(BOND)=142.960 E(ANGL)=125.841 | | E(DIHE)=5.150 E(IMPR)=7.094 E(VDW )=80.642 E(ELEC)=286.658 | | E(HARM)=337.022 E(CDIH)=1.756 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 | ------------------------------------------------------------------------------- NBONDS: found 667615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10914.511 E(kin)=4400.150 temperature=303.177 | | Etotal =-15314.661 grad(E)=27.082 E(BOND)=1819.695 E(ANGL)=1221.395 | | E(DIHE)=503.016 E(IMPR)=114.951 E(VDW )=1616.854 E(ELEC)=-21523.214 | | E(HARM)=901.095 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=22.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10699.968 E(kin)=4407.791 temperature=303.704 | | Etotal =-15107.760 grad(E)=27.039 E(BOND)=1823.517 E(ANGL)=1195.784 | | E(DIHE)=498.622 E(IMPR)=112.268 E(VDW )=1472.983 E(ELEC)=-21203.862 | | E(HARM)=965.595 E(CDIH)=8.778 E(NCS )=0.000 E(NOE )=18.556 | | 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)=120.472 E(kin)=105.447 temperature=7.265 | | Etotal =174.283 grad(E)=0.782 E(BOND)=117.737 E(ANGL)=59.248 | | E(DIHE)=1.624 E(IMPR)=5.387 E(VDW )=59.189 E(ELEC)=149.332 | | E(HARM)=35.764 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=1.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11218.858 E(kin)=4153.668 temperature=286.194 | | Etotal =-15372.526 grad(E)=26.198 E(BOND)=1743.718 E(ANGL)=1150.466 | | E(DIHE)=493.171 E(IMPR)=105.998 E(VDW )=1502.631 E(ELEC)=-21301.533 | | E(HARM)=905.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=18.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=830.033 E(kin)=313.885 temperature=21.627 | | Etotal =615.625 grad(E)=1.584 E(BOND)=153.355 E(ANGL)=108.291 | | E(DIHE)=6.655 E(IMPR)=8.888 E(VDW )=76.696 E(ELEC)=248.548 | | E(HARM)=247.191 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=1.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10827.881 E(kin)=4340.799 temperature=299.088 | | Etotal =-15168.680 grad(E)=26.918 E(BOND)=1775.447 E(ANGL)=1162.012 | | E(DIHE)=504.932 E(IMPR)=99.353 E(VDW )=1524.032 E(ELEC)=-21208.938 | | E(HARM)=945.456 E(CDIH)=11.865 E(NCS )=0.000 E(NOE )=17.163 | | 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)=-10866.400 E(kin)=4337.768 temperature=298.879 | | Etotal =-15204.168 grad(E)=26.762 E(BOND)=1800.141 E(ANGL)=1171.340 | | E(DIHE)=505.189 E(IMPR)=102.539 E(VDW )=1550.115 E(ELEC)=-21302.403 | | E(HARM)=941.095 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=17.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.961 E(kin)=89.825 temperature=6.189 | | Etotal =92.170 grad(E)=0.812 E(BOND)=106.316 E(ANGL)=46.251 | | E(DIHE)=2.225 E(IMPR)=5.405 E(VDW )=38.324 E(ELEC)=96.614 | | E(HARM)=26.858 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11101.372 E(kin)=4215.035 temperature=290.423 | | Etotal =-15316.407 grad(E)=26.386 E(BOND)=1762.525 E(ANGL)=1157.424 | | E(DIHE)=497.177 E(IMPR)=104.845 E(VDW )=1518.459 E(ELEC)=-21301.823 | | E(HARM)=917.032 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=18.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=698.115 E(kin)=275.507 temperature=18.983 | | Etotal =511.657 grad(E)=1.401 E(BOND)=141.964 E(ANGL)=92.886 | | E(DIHE)=7.955 E(IMPR)=8.066 E(VDW )=70.087 E(ELEC)=210.465 | | E(HARM)=203.139 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=2.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 668142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10877.056 E(kin)=4538.707 temperature=312.724 | | Etotal =-15415.763 grad(E)=25.721 E(BOND)=1649.141 E(ANGL)=1141.746 | | E(DIHE)=497.622 E(IMPR)=91.765 E(VDW )=1546.572 E(ELEC)=-21295.417 | | E(HARM)=925.426 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=15.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10824.203 E(kin)=4367.110 temperature=300.901 | | Etotal =-15191.313 grad(E)=26.809 E(BOND)=1787.882 E(ANGL)=1183.625 | | E(DIHE)=499.519 E(IMPR)=103.687 E(VDW )=1527.707 E(ELEC)=-21269.709 | | E(HARM)=949.601 E(CDIH)=8.438 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.537 E(kin)=68.081 temperature=4.691 | | Etotal =73.884 grad(E)=0.564 E(BOND)=107.591 E(ANGL)=35.519 | | E(DIHE)=3.897 E(IMPR)=4.193 E(VDW )=18.904 E(ELEC)=97.019 | | E(HARM)=7.949 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=1.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11032.080 E(kin)=4253.053 temperature=293.042 | | Etotal =-15285.133 grad(E)=26.492 E(BOND)=1768.865 E(ANGL)=1163.974 | | E(DIHE)=497.762 E(IMPR)=104.556 E(VDW )=1520.771 E(ELEC)=-21293.795 | | E(HARM)=925.174 E(CDIH)=9.304 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=616.460 E(kin)=249.846 temperature=17.215 | | Etotal =447.933 grad(E)=1.259 E(BOND)=134.647 E(ANGL)=83.156 | | E(DIHE)=7.231 E(IMPR)=7.310 E(VDW )=61.559 E(ELEC)=189.125 | | E(HARM)=176.533 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=2.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72218 18.73601 -8.86819 velocity [A/ps] : -0.00031 0.01483 -0.00106 ang. mom. [amu A/ps] : -2515.52747-151924.86906 40548.26084 kin. ener. [Kcal/mol] : 0.06438 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72218 18.73601 -8.86819 velocity [A/ps] : -0.01039 0.02352 -0.00199 ang. mom. [amu A/ps] :-192008.93793 -15843.29161 89242.11060 kin. ener. [Kcal/mol] : 0.19345 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72218 18.73601 -8.86819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10388.694 E(kin)=5952.495 temperature=410.136 | | Etotal =-16341.190 grad(E)=25.192 E(BOND)=1649.141 E(ANGL)=1141.746 | | E(DIHE)=497.622 E(IMPR)=91.765 E(VDW )=1546.572 E(ELEC)=-21295.417 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=15.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7452.766 E(kin)=5663.629 temperature=390.233 | | Etotal =-13116.396 grad(E)=32.252 E(BOND)=2374.227 E(ANGL)=1554.860 | | E(DIHE)=509.644 E(IMPR)=131.747 E(VDW )=1393.952 E(ELEC)=-20471.824 | | E(HARM)=1359.649 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=21.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8735.226 E(kin)=5320.396 temperature=366.584 | | Etotal =-14055.622 grad(E)=29.980 E(BOND)=2096.361 E(ANGL)=1435.378 | | E(DIHE)=503.178 E(IMPR)=115.926 E(VDW )=1463.464 E(ELEC)=-20825.996 | | E(HARM)=1126.063 E(CDIH)=12.114 E(NCS )=0.000 E(NOE )=17.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1018.102 E(kin)=263.356 temperature=18.146 | | Etotal =925.298 grad(E)=1.647 E(BOND)=166.516 E(ANGL)=135.883 | | E(DIHE)=4.768 E(IMPR)=9.721 E(VDW )=97.470 E(ELEC)=323.157 | | E(HARM)=463.477 E(CDIH)=4.328 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 | ------------------------------------------------------------------------------- NBONDS: found 666544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7722.559 E(kin)=5832.439 temperature=401.864 | | Etotal =-13554.998 grad(E)=32.153 E(BOND)=2283.473 E(ANGL)=1573.089 | | E(DIHE)=506.163 E(IMPR)=119.089 E(VDW )=1586.481 E(ELEC)=-20905.786 | | E(HARM)=1243.990 E(CDIH)=14.653 E(NCS )=0.000 E(NOE )=23.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7518.220 E(kin)=5855.287 temperature=403.439 | | Etotal =-13373.507 grad(E)=31.749 E(BOND)=2294.540 E(ANGL)=1526.097 | | E(DIHE)=507.973 E(IMPR)=127.999 E(VDW )=1500.297 E(ELEC)=-20627.860 | | E(HARM)=1261.837 E(CDIH)=12.190 E(NCS )=0.000 E(NOE )=23.420 | | 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)=128.589 E(kin)=117.523 temperature=8.098 | | Etotal =187.571 grad(E)=0.898 E(BOND)=119.261 E(ANGL)=63.500 | | E(DIHE)=3.414 E(IMPR)=5.772 E(VDW )=50.665 E(ELEC)=138.762 | | E(HARM)=50.569 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=2.144 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8126.723 E(kin)=5587.841 temperature=385.011 | | Etotal =-13714.565 grad(E)=30.864 E(BOND)=2195.451 E(ANGL)=1480.737 | | E(DIHE)=505.575 E(IMPR)=121.962 E(VDW )=1481.881 E(ELEC)=-20726.928 | | E(HARM)=1193.950 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=20.655 | | 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 100 steps ----------------------- | E(kin)+E(total)=947.000 E(kin)=336.320 temperature=23.173 | | Etotal =749.666 grad(E)=1.594 E(BOND)=175.482 E(ANGL)=115.351 | | E(DIHE)=4.790 E(IMPR)=10.017 E(VDW )=79.830 E(ELEC)=267.688 | | E(HARM)=336.590 E(CDIH)=4.069 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 | ------------------------------------------------------------------------------- NBONDS: found 667546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7665.606 E(kin)=5699.370 temperature=392.696 | | Etotal =-13364.977 grad(E)=31.891 E(BOND)=2335.649 E(ANGL)=1558.006 | | E(DIHE)=507.246 E(IMPR)=134.760 E(VDW )=1552.934 E(ELEC)=-20776.481 | | E(HARM)=1287.211 E(CDIH)=7.296 E(NCS )=0.000 E(NOE )=28.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7736.248 E(kin)=5790.996 temperature=399.009 | | Etotal =-13527.244 grad(E)=31.440 E(BOND)=2261.667 E(ANGL)=1502.507 | | E(DIHE)=505.631 E(IMPR)=120.171 E(VDW )=1559.780 E(ELEC)=-20786.434 | | E(HARM)=1277.984 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=20.415 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.597 E(kin)=86.801 temperature=5.981 | | Etotal =98.342 grad(E)=0.762 E(BOND)=108.574 E(ANGL)=55.706 | | E(DIHE)=3.092 E(IMPR)=10.198 E(VDW )=31.981 E(ELEC)=98.142 | | E(HARM)=31.026 E(CDIH)=4.250 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7996.565 E(kin)=5655.560 temperature=389.677 | | Etotal =-13652.124 grad(E)=31.056 E(BOND)=2217.523 E(ANGL)=1487.994 | | E(DIHE)=505.594 E(IMPR)=121.365 E(VDW )=1507.847 E(ELEC)=-20746.764 | | E(HARM)=1221.961 E(CDIH)=11.780 E(NCS )=0.000 E(NOE )=20.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=795.081 E(kin)=295.111 temperature=20.334 | | Etotal =621.038 grad(E)=1.401 E(BOND)=159.478 E(ANGL)=100.051 | | E(DIHE)=4.299 E(IMPR)=10.113 E(VDW )=77.058 E(ELEC)=227.528 | | E(HARM)=278.242 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=3.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7836.509 E(kin)=6066.369 temperature=417.983 | | Etotal =-13902.878 grad(E)=29.915 E(BOND)=2046.626 E(ANGL)=1407.952 | | E(DIHE)=507.874 E(IMPR)=122.748 E(VDW )=1564.005 E(ELEC)=-20786.378 | | E(HARM)=1203.312 E(CDIH)=16.131 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7730.865 E(kin)=5842.556 temperature=402.561 | | Etotal =-13573.421 grad(E)=31.406 E(BOND)=2244.858 E(ANGL)=1535.576 | | E(DIHE)=503.001 E(IMPR)=130.478 E(VDW )=1527.954 E(ELEC)=-20804.692 | | E(HARM)=1254.075 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=21.333 | | 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)=46.185 E(kin)=90.154 temperature=6.212 | | Etotal =106.044 grad(E)=0.731 E(BOND)=113.077 E(ANGL)=55.742 | | E(DIHE)=3.293 E(IMPR)=2.791 E(VDW )=27.866 E(ELEC)=95.682 | | E(HARM)=21.167 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=4.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7930.140 E(kin)=5702.309 temperature=392.898 | | Etotal =-13632.449 grad(E)=31.144 E(BOND)=2224.357 E(ANGL)=1499.889 | | E(DIHE)=504.946 E(IMPR)=123.643 E(VDW )=1512.874 E(ELEC)=-20761.246 | | E(HARM)=1229.990 E(CDIH)=12.334 E(NCS )=0.000 E(NOE )=20.765 | | 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)=698.488 E(kin)=271.857 temperature=18.731 | | Etotal =541.515 grad(E)=1.276 E(BOND)=149.705 E(ANGL)=93.322 | | E(DIHE)=4.223 E(IMPR)=9.707 E(VDW )=68.727 E(ELEC)=204.315 | | E(HARM)=241.598 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=3.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.72142 18.73509 -8.87211 velocity [A/ps] : 0.01930 -0.02795 -0.02137 ang. mom. [amu A/ps] :-119990.83584 586.26371 20697.79849 kin. ener. [Kcal/mol] : 0.46856 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1913 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.72142 18.73509 -8.87211 velocity [A/ps] : 0.03633 0.02101 -0.06309 ang. mom. [amu A/ps] :-151815.87772 159672.13667-126291.01018 kin. ener. [Kcal/mol] : 1.67053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.72142 18.73509 -8.87211 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7816.601 E(kin)=7289.589 temperature=502.264 | | Etotal =-15106.190 grad(E)=29.327 E(BOND)=2046.626 E(ANGL)=1407.952 | | E(DIHE)=507.874 E(IMPR)=122.748 E(VDW )=1564.005 E(ELEC)=-20786.378 | | E(HARM)=0.000 E(CDIH)=16.131 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 | ------------------------------------------------------------------------------- NBONDS: found 666778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4296.511 E(kin)=7073.203 temperature=487.355 | | Etotal =-11369.714 grad(E)=35.326 E(BOND)=2769.830 E(ANGL)=1902.887 | | E(DIHE)=526.720 E(IMPR)=169.322 E(VDW )=1402.044 E(ELEC)=-19900.199 | | E(HARM)=1710.548 E(CDIH)=13.701 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5875.958 E(kin)=6673.598 temperature=459.822 | | Etotal =-12549.555 grad(E)=33.276 E(BOND)=2517.090 E(ANGL)=1734.347 | | E(DIHE)=514.795 E(IMPR)=139.134 E(VDW )=1478.405 E(ELEC)=-20324.754 | | E(HARM)=1354.184 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=21.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1193.975 E(kin)=262.573 temperature=18.092 | | Etotal =1096.396 grad(E)=1.523 E(BOND)=182.271 E(ANGL)=123.549 | | E(DIHE)=6.939 E(IMPR)=14.146 E(VDW )=108.697 E(ELEC)=364.210 | | E(HARM)=581.315 E(CDIH)=5.551 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 666366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4509.831 E(kin)=7329.044 temperature=504.983 | | Etotal =-11838.875 grad(E)=35.246 E(BOND)=2841.963 E(ANGL)=1839.759 | | E(DIHE)=525.075 E(IMPR)=128.113 E(VDW )=1535.183 E(ELEC)=-20234.213 | | E(HARM)=1480.410 E(CDIH)=17.884 E(NCS )=0.000 E(NOE )=26.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4283.693 E(kin)=7300.249 temperature=502.999 | | Etotal =-11583.942 grad(E)=35.161 E(BOND)=2761.487 E(ANGL)=1899.313 | | E(DIHE)=526.110 E(IMPR)=140.836 E(VDW )=1467.958 E(ELEC)=-19946.406 | | E(HARM)=1528.832 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=21.648 | | 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)=118.463 E(kin)=104.268 temperature=7.184 | | Etotal =179.414 grad(E)=0.418 E(BOND)=124.034 E(ANGL)=54.997 | | E(DIHE)=2.075 E(IMPR)=11.970 E(VDW )=36.709 E(ELEC)=126.800 | | E(HARM)=79.202 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5079.825 E(kin)=6986.923 temperature=481.410 | | Etotal =-12066.748 grad(E)=34.219 E(BOND)=2639.289 E(ANGL)=1816.830 | | E(DIHE)=520.453 E(IMPR)=139.985 E(VDW )=1473.182 E(ELEC)=-20135.580 | | E(HARM)=1441.508 E(CDIH)=16.108 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1163.457 E(kin)=371.593 temperature=25.603 | | Etotal =922.084 grad(E)=1.461 E(BOND)=198.081 E(ANGL)=126.285 | | E(DIHE)=7.631 E(IMPR)=13.131 E(VDW )=81.293 E(ELEC)=331.889 | | E(HARM)=423.940 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=6.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4492.270 E(kin)=7185.572 temperature=495.097 | | Etotal =-11677.843 grad(E)=35.418 E(BOND)=2749.762 E(ANGL)=1921.281 | | E(DIHE)=527.813 E(IMPR)=121.987 E(VDW )=1537.796 E(ELEC)=-20112.792 | | E(HARM)=1541.758 E(CDIH)=18.027 E(NCS )=0.000 E(NOE )=16.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4556.808 E(kin)=7249.676 temperature=499.514 | | Etotal =-11806.483 grad(E)=34.860 E(BOND)=2728.124 E(ANGL)=1858.185 | | E(DIHE)=527.814 E(IMPR)=133.880 E(VDW )=1526.003 E(ELEC)=-20139.431 | | E(HARM)=1520.500 E(CDIH)=12.929 E(NCS )=0.000 E(NOE )=25.513 | | 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)=27.175 E(kin)=81.514 temperature=5.616 | | Etotal =87.896 grad(E)=0.630 E(BOND)=128.397 E(ANGL)=49.811 | | E(DIHE)=2.043 E(IMPR)=7.379 E(VDW )=26.951 E(ELEC)=96.527 | | E(HARM)=16.029 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4905.486 E(kin)=7074.507 temperature=487.445 | | Etotal =-11979.993 grad(E)=34.432 E(BOND)=2668.900 E(ANGL)=1830.615 | | E(DIHE)=522.906 E(IMPR)=137.950 E(VDW )=1490.789 E(ELEC)=-20136.864 | | E(HARM)=1467.839 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=22.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=981.558 E(kin)=331.075 temperature=22.812 | | Etotal =764.496 grad(E)=1.283 E(BOND)=182.774 E(ANGL)=108.808 | | E(DIHE)=7.229 E(IMPR)=11.891 E(VDW )=72.580 E(ELEC)=276.664 | | E(HARM)=348.266 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=6.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4587.123 E(kin)=7492.348 temperature=516.235 | | Etotal =-12079.472 grad(E)=33.508 E(BOND)=2486.886 E(ANGL)=1842.504 | | E(DIHE)=522.010 E(IMPR)=139.659 E(VDW )=1505.465 E(ELEC)=-20128.108 | | E(HARM)=1496.181 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=36.546 | | 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)=-4529.341 E(kin)=7278.187 temperature=501.479 | | Etotal =-11807.528 grad(E)=34.845 E(BOND)=2705.221 E(ANGL)=1867.118 | | E(DIHE)=526.201 E(IMPR)=137.417 E(VDW )=1505.600 E(ELEC)=-20110.709 | | E(HARM)=1521.694 E(CDIH)=17.451 E(NCS )=0.000 E(NOE )=22.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.719 E(kin)=68.394 temperature=4.712 | | Etotal =77.049 grad(E)=0.571 E(BOND)=124.748 E(ANGL)=58.523 | | E(DIHE)=4.153 E(IMPR)=3.806 E(VDW )=26.445 E(ELEC)=98.380 | | E(HARM)=15.059 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=5.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4811.450 E(kin)=7125.427 temperature=490.953 | | Etotal =-11936.877 grad(E)=34.535 E(BOND)=2677.981 E(ANGL)=1839.741 | | E(DIHE)=523.730 E(IMPR)=137.817 E(VDW )=1494.491 E(ELEC)=-20130.325 | | E(HARM)=1481.302 E(CDIH)=15.649 E(NCS )=0.000 E(NOE )=22.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=865.628 E(kin)=301.921 temperature=20.803 | | Etotal =667.385 grad(E)=1.161 E(BOND)=170.859 E(ANGL)=99.927 | | E(DIHE)=6.748 E(IMPR)=10.474 E(VDW )=64.551 E(ELEC)=244.857 | | E(HARM)=302.601 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=6.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.04522 0.00084 0.01822 ang. mom. [amu A/ps] : 79659.37216 45833.51546-144311.34661 kin. ener. [Kcal/mol] : 0.69178 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: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 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= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.04837 0.02536 0.01371 ang. mom. [amu A/ps] : 85766.86450 135415.65002 6648.18034 kin. ener. [Kcal/mol] : 0.92225 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/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 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 666668 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)=-5370.989 E(kin)=7160.643 temperature=493.380 | | Etotal =-12531.632 grad(E)=32.908 E(BOND)=2486.886 E(ANGL)=1842.504 | | E(DIHE)=1566.031 E(IMPR)=139.659 E(VDW )=1505.465 E(ELEC)=-20128.108 | | E(HARM)=0.000 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=36.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4211.096 E(kin)=7141.681 temperature=492.073 | | Etotal =-11352.777 grad(E)=34.870 E(BOND)=2653.427 E(ANGL)=2052.567 | | E(DIHE)=1415.067 E(IMPR)=158.955 E(VDW )=1116.376 E(ELEC)=-18799.961 | | E(HARM)=0.000 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=34.644 | | 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)=-4806.811 E(kin)=7113.726 temperature=490.147 | | Etotal =-11920.538 grad(E)=33.918 E(BOND)=2646.282 E(ANGL)=1950.907 | | E(DIHE)=1472.229 E(IMPR)=147.764 E(VDW )=1448.448 E(ELEC)=-19633.102 | | E(HARM)=0.000 E(CDIH)=18.735 E(NCS )=0.000 E(NOE )=28.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=360.282 E(kin)=86.152 temperature=5.936 | | Etotal =376.115 grad(E)=0.647 E(BOND)=118.944 E(ANGL)=85.382 | | E(DIHE)=34.650 E(IMPR)=4.115 E(VDW )=155.649 E(ELEC)=449.970 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=4.319 | | 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 663590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3471.423 E(kin)=7129.058 temperature=491.204 | | Etotal =-10600.480 grad(E)=36.009 E(BOND)=2719.562 E(ANGL)=2173.719 | | E(DIHE)=1467.293 E(IMPR)=189.369 E(VDW )=598.662 E(ELEC)=-17799.806 | | E(HARM)=0.000 E(CDIH)=20.107 E(NCS )=0.000 E(NOE )=30.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3828.184 E(kin)=7168.098 temperature=493.893 | | Etotal =-10996.282 grad(E)=35.007 E(BOND)=2728.203 E(ANGL)=2096.091 | | E(DIHE)=1449.152 E(IMPR)=178.093 E(VDW )=857.518 E(ELEC)=-18355.145 | | E(HARM)=0.000 E(CDIH)=17.252 E(NCS )=0.000 E(NOE )=32.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.067 E(kin)=76.295 temperature=5.257 | | Etotal =233.894 grad(E)=0.536 E(BOND)=102.262 E(ANGL)=60.115 | | E(DIHE)=18.910 E(IMPR)=12.096 E(VDW )=165.509 E(ELEC)=316.158 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=2.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4317.498 E(kin)=7140.912 temperature=492.020 | | Etotal =-11458.410 grad(E)=34.463 E(BOND)=2687.243 E(ANGL)=2023.499 | | E(DIHE)=1460.691 E(IMPR)=162.929 E(VDW )=1152.983 E(ELEC)=-18994.123 | | E(HARM)=0.000 E(CDIH)=17.993 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 100 steps ----------------------- | E(kin)+E(total)=573.767 E(kin)=85.794 temperature=5.911 | | Etotal =558.253 grad(E)=0.806 E(BOND)=118.238 E(ANGL)=103.545 | | E(DIHE)=30.203 E(IMPR)=17.651 E(VDW )=336.318 E(ELEC)=748.003 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=4.218 | | 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 656508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3285.847 E(kin)=7202.003 temperature=496.230 | | Etotal =-10487.850 grad(E)=36.122 E(BOND)=2711.772 E(ANGL)=2198.876 | | E(DIHE)=1467.049 E(IMPR)=186.623 E(VDW )=314.897 E(ELEC)=-17415.391 | | E(HARM)=0.000 E(CDIH)=21.354 E(NCS )=0.000 E(NOE )=26.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3357.399 E(kin)=7237.169 temperature=498.653 | | Etotal =-10594.567 grad(E)=35.564 E(BOND)=2763.642 E(ANGL)=2163.034 | | E(DIHE)=1477.085 E(IMPR)=191.484 E(VDW )=447.968 E(ELEC)=-17682.163 | | E(HARM)=0.000 E(CDIH)=17.804 E(NCS )=0.000 E(NOE )=26.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.340 E(kin)=72.474 temperature=4.994 | | Etotal =83.224 grad(E)=0.386 E(BOND)=106.198 E(ANGL)=41.157 | | E(DIHE)=10.488 E(IMPR)=6.201 E(VDW )=73.126 E(ELEC)=148.634 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=2.446 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3997.465 E(kin)=7172.998 temperature=494.231 | | Etotal =-11170.463 grad(E)=34.830 E(BOND)=2712.709 E(ANGL)=2070.011 | | E(DIHE)=1466.156 E(IMPR)=172.447 E(VDW )=917.978 E(ELEC)=-18556.803 | | E(HARM)=0.000 E(CDIH)=17.930 E(NCS )=0.000 E(NOE )=29.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=652.178 E(kin)=93.364 temperature=6.433 | | Etotal =613.107 grad(E)=0.867 E(BOND)=119.903 E(ANGL)=109.722 | | E(DIHE)=26.543 E(IMPR)=20.043 E(VDW )=433.179 E(ELEC)=873.423 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3093.865 E(kin)=7215.163 temperature=497.136 | | Etotal =-10309.028 grad(E)=36.142 E(BOND)=2757.002 E(ANGL)=2233.501 | | E(DIHE)=1492.890 E(IMPR)=210.424 E(VDW )=344.485 E(ELEC)=-17396.142 | | E(HARM)=0.000 E(CDIH)=21.074 E(NCS )=0.000 E(NOE )=27.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3148.002 E(kin)=7233.801 temperature=498.421 | | Etotal =-10381.804 grad(E)=35.796 E(BOND)=2781.754 E(ANGL)=2189.096 | | E(DIHE)=1468.247 E(IMPR)=205.166 E(VDW )=370.372 E(ELEC)=-17441.380 | | E(HARM)=0.000 E(CDIH)=18.926 E(NCS )=0.000 E(NOE )=26.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.287 E(kin)=57.906 temperature=3.990 | | Etotal =68.329 grad(E)=0.400 E(BOND)=96.839 E(ANGL)=45.380 | | E(DIHE)=8.828 E(IMPR)=7.830 E(VDW )=37.413 E(ELEC)=79.271 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=3.925 | | 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)=-3785.099 E(kin)=7188.199 temperature=495.278 | | Etotal =-10973.298 grad(E)=35.072 E(BOND)=2729.970 E(ANGL)=2099.782 | | E(DIHE)=1466.678 E(IMPR)=180.627 E(VDW )=781.077 E(ELEC)=-18277.947 | | E(HARM)=0.000 E(CDIH)=18.179 E(NCS )=0.000 E(NOE )=28.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=674.736 E(kin)=89.828 temperature=6.189 | | Etotal =632.230 grad(E)=0.883 E(BOND)=118.409 E(ANGL)=110.468 | | E(DIHE)=23.425 E(IMPR)=22.745 E(VDW )=444.195 E(ELEC)=898.334 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=4.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3071.772 E(kin)=7248.016 temperature=499.400 | | Etotal =-10319.788 grad(E)=35.784 E(BOND)=2828.368 E(ANGL)=2187.682 | | E(DIHE)=1474.199 E(IMPR)=209.839 E(VDW )=384.868 E(ELEC)=-17453.328 | | E(HARM)=0.000 E(CDIH)=20.666 E(NCS )=0.000 E(NOE )=27.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3065.466 E(kin)=7253.762 temperature=499.796 | | Etotal =-10319.228 grad(E)=35.830 E(BOND)=2796.947 E(ANGL)=2231.351 | | E(DIHE)=1492.404 E(IMPR)=208.912 E(VDW )=393.023 E(ELEC)=-17490.060 | | E(HARM)=0.000 E(CDIH)=16.899 E(NCS )=0.000 E(NOE )=31.296 | | 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)=26.997 E(kin)=54.519 temperature=3.756 | | Etotal =58.274 grad(E)=0.377 E(BOND)=86.096 E(ANGL)=39.374 | | E(DIHE)=11.245 E(IMPR)=4.729 E(VDW )=54.249 E(ELEC)=74.420 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=2.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3641.172 E(kin)=7201.311 temperature=496.182 | | Etotal =-10842.484 grad(E)=35.223 E(BOND)=2743.366 E(ANGL)=2126.096 | | E(DIHE)=1471.823 E(IMPR)=186.284 E(VDW )=703.466 E(ELEC)=-18120.370 | | E(HARM)=0.000 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=28.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=668.745 E(kin)=87.963 temperature=6.061 | | Etotal =623.618 grad(E)=0.863 E(BOND)=115.831 E(ANGL)=113.323 | | E(DIHE)=23.878 E(IMPR)=23.374 E(VDW )=427.234 E(ELEC)=863.732 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=4.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2934.946 E(kin)=7295.549 temperature=502.675 | | Etotal =-10230.495 grad(E)=35.422 E(BOND)=2825.977 E(ANGL)=2221.749 | | E(DIHE)=1503.114 E(IMPR)=212.213 E(VDW )=398.410 E(ELEC)=-17449.868 | | E(HARM)=0.000 E(CDIH)=21.458 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)=-3017.204 E(kin)=7240.070 temperature=498.852 | | Etotal =-10257.274 grad(E)=35.842 E(BOND)=2803.517 E(ANGL)=2240.690 | | E(DIHE)=1482.246 E(IMPR)=210.670 E(VDW )=406.742 E(ELEC)=-17448.778 | | E(HARM)=0.000 E(CDIH)=18.746 E(NCS )=0.000 E(NOE )=28.892 | | 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)=62.532 E(kin)=57.917 temperature=3.991 | | Etotal =89.556 grad(E)=0.543 E(BOND)=80.355 E(ANGL)=44.832 | | E(DIHE)=12.270 E(IMPR)=10.057 E(VDW )=23.463 E(ELEC)=66.625 | | E(HARM)=0.000 E(CDIH)=4.827 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3537.178 E(kin)=7207.771 temperature=496.627 | | Etotal =-10744.949 grad(E)=35.326 E(BOND)=2753.391 E(ANGL)=2145.195 | | E(DIHE)=1473.560 E(IMPR)=190.348 E(VDW )=654.012 E(ELEC)=-18008.438 | | E(HARM)=0.000 E(CDIH)=18.060 E(NCS )=0.000 E(NOE )=28.922 | | 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 300 steps ----------------------- | E(kin)+E(total)=653.766 E(kin)=84.945 temperature=5.853 | | Etotal =610.725 grad(E)=0.850 E(BOND)=112.958 E(ANGL)=113.405 | | E(DIHE)=22.700 E(IMPR)=23.553 E(VDW )=405.497 E(ELEC)=827.694 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=4.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2941.243 E(kin)=7270.966 temperature=500.981 | | Etotal =-10212.209 grad(E)=35.801 E(BOND)=2913.907 E(ANGL)=2256.172 | | E(DIHE)=1454.642 E(IMPR)=225.767 E(VDW )=446.075 E(ELEC)=-17542.741 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=21.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2909.955 E(kin)=7258.153 temperature=500.098 | | Etotal =-10168.108 grad(E)=35.966 E(BOND)=2817.393 E(ANGL)=2241.672 | | E(DIHE)=1474.807 E(IMPR)=217.857 E(VDW )=444.282 E(ELEC)=-17412.979 | | E(HARM)=0.000 E(CDIH)=20.785 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)=18.695 E(kin)=59.962 temperature=4.131 | | Etotal =61.375 grad(E)=0.381 E(BOND)=82.827 E(ANGL)=50.875 | | E(DIHE)=14.890 E(IMPR)=4.534 E(VDW )=36.523 E(ELEC)=67.876 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3447.574 E(kin)=7214.969 temperature=497.123 | | Etotal =-10662.543 grad(E)=35.418 E(BOND)=2762.534 E(ANGL)=2158.977 | | E(DIHE)=1473.739 E(IMPR)=194.278 E(VDW )=624.050 E(ELEC)=-17923.372 | | E(HARM)=0.000 E(CDIH)=18.449 E(NCS )=0.000 E(NOE )=28.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=643.874 E(kin)=83.721 temperature=5.769 | | Etotal =600.820 grad(E)=0.831 E(BOND)=111.437 E(ANGL)=111.951 | | E(DIHE)=21.761 E(IMPR)=23.898 E(VDW )=382.773 E(ELEC)=794.534 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3037.364 E(kin)=7266.295 temperature=500.659 | | Etotal =-10303.659 grad(E)=35.941 E(BOND)=2877.842 E(ANGL)=2170.162 | | E(DIHE)=1466.060 E(IMPR)=212.963 E(VDW )=429.688 E(ELEC)=-17498.369 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=31.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2992.885 E(kin)=7269.629 temperature=500.889 | | Etotal =-10262.515 grad(E)=35.866 E(BOND)=2797.821 E(ANGL)=2208.648 | | E(DIHE)=1459.347 E(IMPR)=208.861 E(VDW )=429.587 E(ELEC)=-17420.408 | | E(HARM)=0.000 E(CDIH)=15.967 E(NCS )=0.000 E(NOE )=37.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.476 E(kin)=54.276 temperature=3.740 | | Etotal =54.973 grad(E)=0.304 E(BOND)=96.326 E(ANGL)=40.238 | | E(DIHE)=9.209 E(IMPR)=7.752 E(VDW )=18.870 E(ELEC)=77.848 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=9.031 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3390.738 E(kin)=7221.801 temperature=497.594 | | Etotal =-10612.539 grad(E)=35.474 E(BOND)=2766.945 E(ANGL)=2165.186 | | E(DIHE)=1471.940 E(IMPR)=196.101 E(VDW )=599.742 E(ELEC)=-17860.502 | | E(HARM)=0.000 E(CDIH)=18.139 E(NCS )=0.000 E(NOE )=29.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=620.820 E(kin)=82.633 temperature=5.694 | | Etotal =577.704 grad(E)=0.798 E(BOND)=110.281 E(ANGL)=106.951 | | E(DIHE)=21.157 E(IMPR)=23.032 E(VDW )=363.842 E(ELEC)=762.103 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=6.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2989.834 E(kin)=7233.621 temperature=498.408 | | Etotal =-10223.455 grad(E)=35.848 E(BOND)=2928.467 E(ANGL)=2169.238 | | E(DIHE)=1454.436 E(IMPR)=183.281 E(VDW )=506.056 E(ELEC)=-17522.016 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=38.236 | | 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)=-2990.660 E(kin)=7249.243 temperature=499.484 | | Etotal =-10239.902 grad(E)=35.843 E(BOND)=2804.225 E(ANGL)=2210.700 | | E(DIHE)=1457.667 E(IMPR)=204.621 E(VDW )=477.584 E(ELEC)=-17438.972 | | E(HARM)=0.000 E(CDIH)=15.659 E(NCS )=0.000 E(NOE )=28.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.255 E(kin)=44.281 temperature=3.051 | | Etotal =53.584 grad(E)=0.226 E(BOND)=92.066 E(ANGL)=45.358 | | E(DIHE)=7.457 E(IMPR)=10.722 E(VDW )=34.494 E(ELEC)=73.171 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3346.285 E(kin)=7224.850 temperature=497.804 | | Etotal =-10571.135 grad(E)=35.515 E(BOND)=2771.087 E(ANGL)=2170.243 | | E(DIHE)=1470.354 E(IMPR)=197.048 E(VDW )=586.169 E(ELEC)=-17813.665 | | E(HARM)=0.000 E(CDIH)=17.864 E(NCS )=0.000 E(NOE )=29.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=598.817 E(kin)=79.760 temperature=5.496 | | Etotal =557.398 grad(E)=0.765 E(BOND)=109.040 E(ANGL)=102.960 | | E(DIHE)=20.596 E(IMPR)=22.169 E(VDW )=345.367 E(ELEC)=731.034 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=5.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2968.624 E(kin)=7251.868 temperature=499.665 | | Etotal =-10220.492 grad(E)=35.726 E(BOND)=2877.171 E(ANGL)=2173.153 | | E(DIHE)=1441.054 E(IMPR)=212.296 E(VDW )=434.865 E(ELEC)=-17409.895 | | E(HARM)=0.000 E(CDIH)=22.170 E(NCS )=0.000 E(NOE )=28.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2959.420 E(kin)=7254.651 temperature=499.857 | | Etotal =-10214.071 grad(E)=35.828 E(BOND)=2797.346 E(ANGL)=2206.388 | | E(DIHE)=1446.940 E(IMPR)=211.144 E(VDW )=507.473 E(ELEC)=-17434.062 | | E(HARM)=0.000 E(CDIH)=19.260 E(NCS )=0.000 E(NOE )=31.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.827 E(kin)=43.574 temperature=3.002 | | Etotal =47.417 grad(E)=0.205 E(BOND)=79.383 E(ANGL)=49.607 | | E(DIHE)=8.853 E(IMPR)=9.809 E(VDW )=40.810 E(ELEC)=72.545 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=6.020 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3307.599 E(kin)=7227.830 temperature=498.009 | | Etotal =-10535.429 grad(E)=35.546 E(BOND)=2773.713 E(ANGL)=2173.858 | | E(DIHE)=1468.012 E(IMPR)=198.457 E(VDW )=578.300 E(ELEC)=-17775.705 | | E(HARM)=0.000 E(CDIH)=18.003 E(NCS )=0.000 E(NOE )=29.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=579.889 E(kin)=77.429 temperature=5.335 | | Etotal =539.743 grad(E)=0.735 E(BOND)=106.738 E(ANGL)=99.521 | | E(DIHE)=20.951 E(IMPR)=21.676 E(VDW )=328.747 E(ELEC)=703.182 | | E(HARM)=0.000 E(CDIH)=5.444 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 627563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2831.763 E(kin)=7179.462 temperature=494.676 | | Etotal =-10011.225 grad(E)=36.228 E(BOND)=2907.645 E(ANGL)=2232.549 | | E(DIHE)=1479.906 E(IMPR)=208.364 E(VDW )=513.642 E(ELEC)=-17409.408 | | E(HARM)=0.000 E(CDIH)=28.513 E(NCS )=0.000 E(NOE )=27.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2938.169 E(kin)=7238.717 temperature=498.759 | | Etotal =-10176.886 grad(E)=35.814 E(BOND)=2776.095 E(ANGL)=2214.621 | | E(DIHE)=1462.004 E(IMPR)=216.257 E(VDW )=472.719 E(ELEC)=-17364.837 | | E(HARM)=0.000 E(CDIH)=21.036 E(NCS )=0.000 E(NOE )=25.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.848 E(kin)=43.761 temperature=3.015 | | Etotal =71.513 grad(E)=0.320 E(BOND)=81.795 E(ANGL)=28.492 | | E(DIHE)=12.337 E(IMPR)=3.735 E(VDW )=22.360 E(ELEC)=85.595 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=5.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3274.014 E(kin)=7228.820 temperature=498.077 | | Etotal =-10502.834 grad(E)=35.570 E(BOND)=2773.930 E(ANGL)=2177.563 | | E(DIHE)=1467.466 E(IMPR)=200.075 E(VDW )=568.701 E(ELEC)=-17738.353 | | E(HARM)=0.000 E(CDIH)=18.279 E(NCS )=0.000 E(NOE )=29.504 | | 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 550 steps ----------------------- | E(kin)+E(total)=563.151 E(kin)=75.061 temperature=5.172 | | Etotal =525.288 grad(E)=0.711 E(BOND)=104.718 E(ANGL)=95.995 | | E(DIHE)=20.392 E(IMPR)=21.321 E(VDW )=314.986 E(ELEC)=681.272 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=6.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2767.883 E(kin)=7176.995 temperature=494.506 | | Etotal =-9944.878 grad(E)=36.728 E(BOND)=2884.050 E(ANGL)=2258.489 | | E(DIHE)=1477.687 E(IMPR)=196.865 E(VDW )=508.825 E(ELEC)=-17312.826 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=35.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2809.973 E(kin)=7250.289 temperature=499.557 | | Etotal =-10060.262 grad(E)=36.030 E(BOND)=2806.982 E(ANGL)=2237.097 | | E(DIHE)=1475.288 E(IMPR)=203.759 E(VDW )=516.804 E(ELEC)=-17344.458 | | E(HARM)=0.000 E(CDIH)=18.146 E(NCS )=0.000 E(NOE )=26.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.947 E(kin)=57.577 temperature=3.967 | | Etotal =62.574 grad(E)=0.468 E(BOND)=90.634 E(ANGL)=44.257 | | E(DIHE)=6.995 E(IMPR)=4.737 E(VDW )=34.393 E(ELEC)=71.795 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=4.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3235.344 E(kin)=7230.609 temperature=498.201 | | Etotal =-10465.953 grad(E)=35.609 E(BOND)=2776.684 E(ANGL)=2182.525 | | E(DIHE)=1468.118 E(IMPR)=200.382 E(VDW )=564.377 E(ELEC)=-17705.529 | | E(HARM)=0.000 E(CDIH)=18.268 E(NCS )=0.000 E(NOE )=29.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=554.237 E(kin)=74.001 temperature=5.099 | | Etotal =517.902 grad(E)=0.706 E(BOND)=104.020 E(ANGL)=94.240 | | E(DIHE)=19.747 E(IMPR)=20.484 E(VDW )=302.080 E(ELEC)=661.616 | | E(HARM)=0.000 E(CDIH)=5.632 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 623712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2724.516 E(kin)=7259.697 temperature=500.205 | | Etotal =-9984.213 grad(E)=35.797 E(BOND)=2819.720 E(ANGL)=2269.464 | | E(DIHE)=1473.862 E(IMPR)=203.510 E(VDW )=487.482 E(ELEC)=-17305.991 | | E(HARM)=0.000 E(CDIH)=34.484 E(NCS )=0.000 E(NOE )=33.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2776.716 E(kin)=7251.250 temperature=499.623 | | Etotal =-10027.965 grad(E)=36.068 E(BOND)=2797.579 E(ANGL)=2247.106 | | E(DIHE)=1465.972 E(IMPR)=201.761 E(VDW )=473.826 E(ELEC)=-17263.632 | | E(HARM)=0.000 E(CDIH)=17.813 E(NCS )=0.000 E(NOE )=31.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.060 E(kin)=66.905 temperature=4.610 | | Etotal =71.342 grad(E)=0.440 E(BOND)=92.061 E(ANGL)=45.979 | | E(DIHE)=6.401 E(IMPR)=4.513 E(VDW )=17.356 E(ELEC)=55.778 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=4.522 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3200.065 E(kin)=7232.197 temperature=498.310 | | Etotal =-10432.262 grad(E)=35.644 E(BOND)=2778.291 E(ANGL)=2187.492 | | E(DIHE)=1467.953 E(IMPR)=200.488 E(VDW )=557.411 E(ELEC)=-17671.537 | | E(HARM)=0.000 E(CDIH)=18.233 E(NCS )=0.000 E(NOE )=29.406 | | 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 650 steps ----------------------- | E(kin)+E(total)=546.375 E(kin)=73.685 temperature=5.077 | | Etotal =511.471 grad(E)=0.700 E(BOND)=103.299 E(ANGL)=93.042 | | E(DIHE)=19.064 E(IMPR)=19.724 E(VDW )=291.270 E(ELEC)=646.659 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=5.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2767.763 E(kin)=7246.663 temperature=499.307 | | Etotal =-10014.426 grad(E)=35.782 E(BOND)=2815.069 E(ANGL)=2244.512 | | E(DIHE)=1446.575 E(IMPR)=207.296 E(VDW )=558.119 E(ELEC)=-17324.178 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=23.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2776.906 E(kin)=7261.538 temperature=500.332 | | Etotal =-10038.443 grad(E)=36.071 E(BOND)=2793.596 E(ANGL)=2250.953 | | E(DIHE)=1456.577 E(IMPR)=209.482 E(VDW )=483.155 E(ELEC)=-17284.510 | | E(HARM)=0.000 E(CDIH)=21.050 E(NCS )=0.000 E(NOE )=31.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.943 E(kin)=51.797 temperature=3.569 | | Etotal =59.494 grad(E)=0.238 E(BOND)=90.318 E(ANGL)=35.170 | | E(DIHE)=10.620 E(IMPR)=8.506 E(VDW )=40.814 E(ELEC)=60.048 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=9.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3169.839 E(kin)=7234.293 temperature=498.454 | | Etotal =-10404.132 grad(E)=35.675 E(BOND)=2779.384 E(ANGL)=2192.025 | | E(DIHE)=1467.140 E(IMPR)=201.131 E(VDW )=552.107 E(ELEC)=-17643.892 | | E(HARM)=0.000 E(CDIH)=18.434 E(NCS )=0.000 E(NOE )=29.538 | | 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 700 steps ----------------------- | E(kin)+E(total)=537.772 E(kin)=72.735 temperature=5.012 | | Etotal =503.445 grad(E)=0.686 E(BOND)=102.502 E(ANGL)=91.618 | | E(DIHE)=18.818 E(IMPR)=19.282 E(VDW )=281.537 E(ELEC)=631.262 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=6.288 | | 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 624360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2848.145 E(kin)=7209.740 temperature=496.763 | | Etotal =-10057.884 grad(E)=36.079 E(BOND)=2832.395 E(ANGL)=2252.655 | | E(DIHE)=1452.453 E(IMPR)=212.829 E(VDW )=525.880 E(ELEC)=-17370.096 | | E(HARM)=0.000 E(CDIH)=14.488 E(NCS )=0.000 E(NOE )=21.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2798.328 E(kin)=7267.944 temperature=500.773 | | Etotal =-10066.272 grad(E)=36.072 E(BOND)=2800.360 E(ANGL)=2213.543 | | E(DIHE)=1448.703 E(IMPR)=215.056 E(VDW )=512.445 E(ELEC)=-17304.501 | | E(HARM)=0.000 E(CDIH)=20.195 E(NCS )=0.000 E(NOE )=27.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.798 E(kin)=46.093 temperature=3.176 | | Etotal =53.155 grad(E)=0.191 E(BOND)=86.078 E(ANGL)=41.263 | | E(DIHE)=6.009 E(IMPR)=5.401 E(VDW )=27.116 E(ELEC)=76.605 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=5.225 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3145.072 E(kin)=7236.536 temperature=498.609 | | Etotal =-10381.608 grad(E)=35.701 E(BOND)=2780.783 E(ANGL)=2193.460 | | E(DIHE)=1465.911 E(IMPR)=202.059 E(VDW )=549.463 E(ELEC)=-17621.266 | | E(HARM)=0.000 E(CDIH)=18.552 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 750 steps ----------------------- | E(kin)+E(total)=527.805 E(kin)=71.762 temperature=4.945 | | Etotal =493.812 grad(E)=0.672 E(BOND)=101.625 E(ANGL)=89.312 | | E(DIHE)=18.817 E(IMPR)=19.000 E(VDW )=272.261 E(ELEC)=616.023 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=6.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2813.902 E(kin)=7295.051 temperature=502.641 | | Etotal =-10108.954 grad(E)=35.675 E(BOND)=2747.170 E(ANGL)=2173.006 | | E(DIHE)=1436.352 E(IMPR)=216.299 E(VDW )=509.578 E(ELEC)=-17229.317 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=18.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2800.761 E(kin)=7253.310 temperature=499.765 | | Etotal =-10054.072 grad(E)=36.067 E(BOND)=2804.899 E(ANGL)=2218.977 | | E(DIHE)=1444.681 E(IMPR)=213.445 E(VDW )=538.204 E(ELEC)=-17314.169 | | E(HARM)=0.000 E(CDIH)=16.026 E(NCS )=0.000 E(NOE )=23.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.642 E(kin)=44.215 temperature=3.046 | | Etotal =42.580 grad(E)=0.164 E(BOND)=72.999 E(ANGL)=42.403 | | E(DIHE)=9.238 E(IMPR)=7.011 E(VDW )=14.746 E(ELEC)=47.127 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=3.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3123.552 E(kin)=7237.584 temperature=498.681 | | Etotal =-10361.137 grad(E)=35.724 E(BOND)=2782.290 E(ANGL)=2195.055 | | E(DIHE)=1464.584 E(IMPR)=202.771 E(VDW )=548.759 E(ELEC)=-17602.072 | | E(HARM)=0.000 E(CDIH)=18.394 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=517.823 E(kin)=70.474 temperature=4.856 | | Etotal =484.777 grad(E)=0.658 E(BOND)=100.246 E(ANGL)=87.342 | | E(DIHE)=19.070 E(IMPR)=18.684 E(VDW )=263.655 E(ELEC)=601.191 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=6.242 | | 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 624776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2815.406 E(kin)=7247.141 temperature=499.340 | | Etotal =-10062.547 grad(E)=35.845 E(BOND)=2741.738 E(ANGL)=2214.346 | | E(DIHE)=1431.854 E(IMPR)=201.897 E(VDW )=387.940 E(ELEC)=-17078.841 | | E(HARM)=0.000 E(CDIH)=12.482 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2814.862 E(kin)=7256.215 temperature=499.965 | | Etotal =-10071.077 grad(E)=36.059 E(BOND)=2788.732 E(ANGL)=2179.442 | | E(DIHE)=1449.832 E(IMPR)=210.231 E(VDW )=423.598 E(ELEC)=-17167.151 | | E(HARM)=0.000 E(CDIH)=17.779 E(NCS )=0.000 E(NOE )=26.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.267 E(kin)=39.500 temperature=2.722 | | Etotal =38.835 grad(E)=0.202 E(BOND)=73.070 E(ANGL)=29.237 | | E(DIHE)=6.319 E(IMPR)=6.684 E(VDW )=34.859 E(ELEC)=58.115 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=6.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3105.394 E(kin)=7238.680 temperature=498.757 | | Etotal =-10344.074 grad(E)=35.744 E(BOND)=2782.669 E(ANGL)=2194.136 | | E(DIHE)=1463.717 E(IMPR)=203.210 E(VDW )=541.397 E(ELEC)=-17576.489 | | E(HARM)=0.000 E(CDIH)=18.358 E(NCS )=0.000 E(NOE )=28.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=507.594 E(kin)=69.177 temperature=4.766 | | Etotal =475.323 grad(E)=0.645 E(BOND)=98.866 E(ANGL)=85.109 | | E(DIHE)=18.886 E(IMPR)=18.283 E(VDW )=257.612 E(ELEC)=592.319 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=6.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2789.925 E(kin)=7217.010 temperature=497.264 | | Etotal =-10006.935 grad(E)=36.402 E(BOND)=2757.764 E(ANGL)=2279.862 | | E(DIHE)=1418.058 E(IMPR)=220.402 E(VDW )=502.199 E(ELEC)=-17221.851 | | E(HARM)=0.000 E(CDIH)=16.974 E(NCS )=0.000 E(NOE )=19.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.807 E(kin)=7254.005 temperature=499.813 | | Etotal =-10038.812 grad(E)=36.067 E(BOND)=2805.395 E(ANGL)=2216.224 | | E(DIHE)=1442.006 E(IMPR)=211.823 E(VDW )=425.650 E(ELEC)=-17183.782 | | E(HARM)=0.000 E(CDIH)=18.209 E(NCS )=0.000 E(NOE )=25.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.404 E(kin)=30.919 temperature=2.130 | | Etotal =32.053 grad(E)=0.190 E(BOND)=77.908 E(ANGL)=41.900 | | E(DIHE)=9.237 E(IMPR)=4.965 E(VDW )=59.099 E(ELEC)=94.036 | | E(HARM)=0.000 E(CDIH)=2.385 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 900 steps ----------------------------- | E(kin)+E(total)=-3087.584 E(kin)=7239.532 temperature=498.815 | | Etotal =-10327.115 grad(E)=35.762 E(BOND)=2783.932 E(ANGL)=2195.363 | | E(DIHE)=1462.510 E(IMPR)=203.688 E(VDW )=534.966 E(ELEC)=-17554.672 | | E(HARM)=0.000 E(CDIH)=18.349 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 900 steps ----------------------- | E(kin)+E(total)=498.742 E(kin)=67.713 temperature=4.666 | | Etotal =467.254 grad(E)=0.633 E(BOND)=97.958 E(ANGL)=83.453 | | E(DIHE)=19.140 E(IMPR)=17.916 E(VDW )=252.139 E(ELEC)=583.038 | | E(HARM)=0.000 E(CDIH)=5.802 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 626958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2760.504 E(kin)=7230.883 temperature=498.219 | | Etotal =-9991.387 grad(E)=35.975 E(BOND)=2691.999 E(ANGL)=2275.738 | | E(DIHE)=1469.041 E(IMPR)=210.663 E(VDW )=585.601 E(ELEC)=-17265.423 | | E(HARM)=0.000 E(CDIH)=14.851 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2820.525 E(kin)=7252.108 temperature=499.682 | | Etotal =-10072.633 grad(E)=35.924 E(BOND)=2782.592 E(ANGL)=2222.294 | | E(DIHE)=1439.808 E(IMPR)=219.210 E(VDW )=533.096 E(ELEC)=-17320.637 | | E(HARM)=0.000 E(CDIH)=18.702 E(NCS )=0.000 E(NOE )=32.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.035 E(kin)=48.570 temperature=3.347 | | Etotal =59.642 grad(E)=0.198 E(BOND)=79.384 E(ANGL)=35.657 | | E(DIHE)=13.405 E(IMPR)=3.406 E(VDW )=39.008 E(ELEC)=67.992 | | E(HARM)=0.000 E(CDIH)=7.052 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 950 steps ----------------------------- | E(kin)+E(total)=-3073.528 E(kin)=7240.194 temperature=498.861 | | Etotal =-10313.722 grad(E)=35.770 E(BOND)=2783.861 E(ANGL)=2196.781 | | E(DIHE)=1461.316 E(IMPR)=204.505 E(VDW )=534.868 E(ELEC)=-17542.354 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=28.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=489.151 E(kin)=66.901 temperature=4.610 | | Etotal =458.532 grad(E)=0.619 E(BOND)=97.070 E(ANGL)=81.859 | | E(DIHE)=19.550 E(IMPR)=17.796 E(VDW )=245.577 E(ELEC)=570.102 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=6.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2752.445 E(kin)=7263.063 temperature=500.437 | | Etotal =-10015.509 grad(E)=36.075 E(BOND)=2673.660 E(ANGL)=2237.623 | | E(DIHE)=1459.154 E(IMPR)=209.250 E(VDW )=459.278 E(ELEC)=-17091.833 | | E(HARM)=0.000 E(CDIH)=13.542 E(NCS )=0.000 E(NOE )=23.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2797.321 E(kin)=7258.519 temperature=500.124 | | Etotal =-10055.840 grad(E)=35.919 E(BOND)=2781.862 E(ANGL)=2206.033 | | E(DIHE)=1450.295 E(IMPR)=213.872 E(VDW )=502.078 E(ELEC)=-17258.665 | | E(HARM)=0.000 E(CDIH)=19.375 E(NCS )=0.000 E(NOE )=29.309 | | 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)=22.947 E(kin)=48.616 temperature=3.350 | | Etotal =49.858 grad(E)=0.279 E(BOND)=78.836 E(ANGL)=37.894 | | E(DIHE)=10.132 E(IMPR)=5.990 E(VDW )=34.156 E(ELEC)=67.330 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3059.718 E(kin)=7241.110 temperature=498.924 | | Etotal =-10300.828 grad(E)=35.778 E(BOND)=2783.761 E(ANGL)=2197.243 | | E(DIHE)=1460.764 E(IMPR)=204.973 E(VDW )=533.229 E(ELEC)=-17528.170 | | E(HARM)=0.000 E(CDIH)=18.418 E(NCS )=0.000 E(NOE )=28.953 | | 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 1000 steps ----------------------- | E(kin)+E(total)=480.578 E(kin)=66.228 temperature=4.563 | | Etotal =450.580 grad(E)=0.607 E(BOND)=96.241 E(ANGL)=80.260 | | E(DIHE)=19.339 E(IMPR)=17.517 E(VDW )=239.587 E(ELEC)=559.298 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=6.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2794.037 E(kin)=7165.849 temperature=493.739 | | Etotal =-9959.886 grad(E)=36.424 E(BOND)=2752.329 E(ANGL)=2222.640 | | E(DIHE)=1406.094 E(IMPR)=213.559 E(VDW )=455.850 E(ELEC)=-17065.645 | | E(HARM)=0.000 E(CDIH)=22.085 E(NCS )=0.000 E(NOE )=33.201 | | 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)=-2741.551 E(kin)=7260.072 temperature=500.231 | | Etotal =-10001.624 grad(E)=35.959 E(BOND)=2795.559 E(ANGL)=2204.240 | | E(DIHE)=1444.126 E(IMPR)=222.741 E(VDW )=485.347 E(ELEC)=-17199.917 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=28.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.393 E(kin)=57.241 temperature=3.944 | | Etotal =61.109 grad(E)=0.211 E(BOND)=79.358 E(ANGL)=24.206 | | E(DIHE)=17.587 E(IMPR)=8.199 E(VDW )=22.058 E(ELEC)=60.653 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=4.858 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3044.567 E(kin)=7242.013 temperature=498.986 | | Etotal =-10286.580 grad(E)=35.786 E(BOND)=2784.323 E(ANGL)=2197.576 | | E(DIHE)=1459.972 E(IMPR)=205.820 E(VDW )=530.948 E(ELEC)=-17512.539 | | E(HARM)=0.000 E(CDIH)=18.405 E(NCS )=0.000 E(NOE )=28.914 | | 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 1050 steps ----------------------- | E(kin)+E(total)=473.909 E(kin)=65.951 temperature=4.544 | | Etotal =444.514 grad(E)=0.596 E(BOND)=95.538 E(ANGL)=78.518 | | E(DIHE)=19.583 E(IMPR)=17.599 E(VDW )=234.085 E(ELEC)=550.437 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=6.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2813.802 E(kin)=7263.598 temperature=500.474 | | Etotal =-10077.401 grad(E)=35.722 E(BOND)=2640.192 E(ANGL)=2216.999 | | E(DIHE)=1420.213 E(IMPR)=209.612 E(VDW )=534.590 E(ELEC)=-17153.490 | | E(HARM)=0.000 E(CDIH)=25.824 E(NCS )=0.000 E(NOE )=28.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2810.924 E(kin)=7259.746 temperature=500.208 | | Etotal =-10070.670 grad(E)=35.846 E(BOND)=2766.881 E(ANGL)=2170.192 | | E(DIHE)=1422.122 E(IMPR)=204.063 E(VDW )=520.859 E(ELEC)=-17205.675 | | E(HARM)=0.000 E(CDIH)=21.553 E(NCS )=0.000 E(NOE )=29.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.278 E(kin)=46.850 temperature=3.228 | | Etotal =51.675 grad(E)=0.267 E(BOND)=68.881 E(ANGL)=37.057 | | E(DIHE)=5.176 E(IMPR)=7.640 E(VDW )=34.796 E(ELEC)=57.575 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3033.947 E(kin)=7242.819 temperature=499.042 | | Etotal =-10276.766 grad(E)=35.789 E(BOND)=2783.530 E(ANGL)=2196.332 | | E(DIHE)=1458.252 E(IMPR)=205.740 E(VDW )=530.490 E(ELEC)=-17498.590 | | E(HARM)=0.000 E(CDIH)=18.548 E(NCS )=0.000 E(NOE )=28.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=465.606 E(kin)=65.309 temperature=4.500 | | Etotal =436.755 grad(E)=0.585 E(BOND)=94.559 E(ANGL)=77.329 | | E(DIHE)=20.723 E(IMPR)=17.276 E(VDW )=228.833 E(ELEC)=541.706 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=6.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2881.164 E(kin)=7344.425 temperature=506.043 | | Etotal =-10225.589 grad(E)=35.439 E(BOND)=2649.421 E(ANGL)=2161.841 | | E(DIHE)=1427.742 E(IMPR)=231.557 E(VDW )=531.798 E(ELEC)=-17269.971 | | E(HARM)=0.000 E(CDIH)=18.600 E(NCS )=0.000 E(NOE )=23.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2852.870 E(kin)=7266.553 temperature=500.677 | | Etotal =-10119.423 grad(E)=35.805 E(BOND)=2768.866 E(ANGL)=2198.712 | | E(DIHE)=1430.808 E(IMPR)=214.466 E(VDW )=497.124 E(ELEC)=-17273.766 | | E(HARM)=0.000 E(CDIH)=17.866 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.074 E(kin)=35.402 temperature=2.439 | | Etotal =41.348 grad(E)=0.193 E(BOND)=59.298 E(ANGL)=35.475 | | E(DIHE)=6.225 E(IMPR)=6.475 E(VDW )=25.887 E(ELEC)=50.146 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3026.074 E(kin)=7243.851 temperature=499.113 | | Etotal =-10269.925 grad(E)=35.790 E(BOND)=2782.893 E(ANGL)=2196.435 | | E(DIHE)=1457.059 E(IMPR)=206.119 E(VDW )=529.039 E(ELEC)=-17488.815 | | E(HARM)=0.000 E(CDIH)=18.519 E(NCS )=0.000 E(NOE )=28.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=456.901 E(kin)=64.481 temperature=4.443 | | Etotal =428.445 grad(E)=0.573 E(BOND)=93.352 E(ANGL)=75.992 | | E(DIHE)=21.066 E(IMPR)=17.043 E(VDW )=223.972 E(ELEC)=531.882 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2868.930 E(kin)=7266.619 temperature=500.682 | | Etotal =-10135.549 grad(E)=35.558 E(BOND)=2694.793 E(ANGL)=2215.307 | | E(DIHE)=1430.136 E(IMPR)=207.999 E(VDW )=532.862 E(ELEC)=-17257.237 | | E(HARM)=0.000 E(CDIH)=15.721 E(NCS )=0.000 E(NOE )=24.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2879.759 E(kin)=7253.585 temperature=499.784 | | Etotal =-10133.345 grad(E)=35.864 E(BOND)=2773.783 E(ANGL)=2152.996 | | E(DIHE)=1423.418 E(IMPR)=209.737 E(VDW )=535.349 E(ELEC)=-17274.190 | | E(HARM)=0.000 E(CDIH)=18.703 E(NCS )=0.000 E(NOE )=26.860 | | 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)=25.336 E(kin)=42.765 temperature=2.947 | | Etotal =46.080 grad(E)=0.186 E(BOND)=65.489 E(ANGL)=45.763 | | E(DIHE)=5.112 E(IMPR)=5.331 E(VDW )=16.160 E(ELEC)=75.113 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=2.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3019.977 E(kin)=7244.256 temperature=499.141 | | Etotal =-10264.234 grad(E)=35.793 E(BOND)=2782.513 E(ANGL)=2194.625 | | E(DIHE)=1455.657 E(IMPR)=206.270 E(VDW )=529.302 E(ELEC)=-17479.873 | | E(HARM)=0.000 E(CDIH)=18.526 E(NCS )=0.000 E(NOE )=28.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=448.265 E(kin)=63.753 temperature=4.393 | | Etotal =420.416 grad(E)=0.563 E(BOND)=92.377 E(ANGL)=75.477 | | E(DIHE)=21.715 E(IMPR)=16.735 E(VDW )=219.284 E(ELEC)=522.671 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=5.926 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2837.170 E(kin)=7297.594 temperature=502.816 | | Etotal =-10134.764 grad(E)=35.795 E(BOND)=2796.739 E(ANGL)=2188.248 | | E(DIHE)=1458.014 E(IMPR)=210.965 E(VDW )=601.372 E(ELEC)=-17424.979 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=20.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2844.960 E(kin)=7254.780 temperature=499.866 | | Etotal =-10099.740 grad(E)=35.909 E(BOND)=2781.105 E(ANGL)=2184.438 | | E(DIHE)=1431.471 E(IMPR)=210.857 E(VDW )=545.163 E(ELEC)=-17293.645 | | E(HARM)=0.000 E(CDIH)=17.280 E(NCS )=0.000 E(NOE )=23.590 | | 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)=33.718 E(kin)=51.339 temperature=3.537 | | Etotal =56.860 grad(E)=0.218 E(BOND)=64.516 E(ANGL)=47.181 | | E(DIHE)=10.484 E(IMPR)=5.697 E(VDW )=31.451 E(ELEC)=73.209 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3012.977 E(kin)=7244.677 temperature=499.170 | | Etotal =-10257.654 grad(E)=35.797 E(BOND)=2782.457 E(ANGL)=2194.218 | | E(DIHE)=1454.689 E(IMPR)=206.453 E(VDW )=529.937 E(ELEC)=-17472.423 | | E(HARM)=0.000 E(CDIH)=18.477 E(NCS )=0.000 E(NOE )=28.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=440.597 E(kin)=63.337 temperature=4.364 | | Etotal =413.338 grad(E)=0.554 E(BOND)=91.426 E(ANGL)=74.578 | | E(DIHE)=21.899 E(IMPR)=16.461 E(VDW )=214.968 E(ELEC)=513.618 | | E(HARM)=0.000 E(CDIH)=5.793 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 629878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2869.507 E(kin)=7312.011 temperature=503.809 | | Etotal =-10181.518 grad(E)=35.828 E(BOND)=2767.641 E(ANGL)=2167.417 | | E(DIHE)=1450.541 E(IMPR)=204.677 E(VDW )=463.966 E(ELEC)=-17274.427 | | E(HARM)=0.000 E(CDIH)=20.158 E(NCS )=0.000 E(NOE )=18.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2852.568 E(kin)=7261.341 temperature=500.318 | | Etotal =-10113.908 grad(E)=35.871 E(BOND)=2784.357 E(ANGL)=2148.685 | | E(DIHE)=1440.200 E(IMPR)=204.764 E(VDW )=531.315 E(ELEC)=-17261.831 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=22.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.818 E(kin)=52.484 temperature=3.616 | | Etotal =54.541 grad(E)=0.332 E(BOND)=67.654 E(ANGL)=44.192 | | E(DIHE)=10.271 E(IMPR)=6.750 E(VDW )=50.280 E(ELEC)=90.889 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=3.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3006.807 E(kin)=7245.318 temperature=499.214 | | Etotal =-10252.125 grad(E)=35.800 E(BOND)=2782.530 E(ANGL)=2192.466 | | E(DIHE)=1454.132 E(IMPR)=206.388 E(VDW )=529.990 E(ELEC)=-17464.324 | | E(HARM)=0.000 E(CDIH)=18.388 E(NCS )=0.000 E(NOE )=28.304 | | 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 1300 steps ----------------------- | E(kin)+E(total)=433.157 E(kin)=63.036 temperature=4.343 | | Etotal =406.394 grad(E)=0.547 E(BOND)=90.628 E(ANGL)=74.160 | | E(DIHE)=21.747 E(IMPR)=16.199 E(VDW )=211.025 E(ELEC)=505.584 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=5.994 | | 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 628938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2767.381 E(kin)=7133.944 temperature=491.540 | | Etotal =-9901.325 grad(E)=36.113 E(BOND)=2847.766 E(ANGL)=2202.833 | | E(DIHE)=1441.191 E(IMPR)=216.466 E(VDW )=513.584 E(ELEC)=-17168.088 | | E(HARM)=0.000 E(CDIH)=14.712 E(NCS )=0.000 E(NOE )=30.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2826.430 E(kin)=7239.232 temperature=498.795 | | Etotal =-10065.662 grad(E)=35.840 E(BOND)=2769.099 E(ANGL)=2172.229 | | E(DIHE)=1446.187 E(IMPR)=205.663 E(VDW )=479.693 E(ELEC)=-17181.929 | | E(HARM)=0.000 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=27.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.102 E(kin)=54.902 temperature=3.783 | | Etotal =70.719 grad(E)=0.265 E(BOND)=76.139 E(ANGL)=38.199 | | E(DIHE)=9.315 E(IMPR)=8.869 E(VDW )=21.602 E(ELEC)=78.948 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=7.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3000.126 E(kin)=7245.093 temperature=499.199 | | Etotal =-10245.219 grad(E)=35.802 E(BOND)=2782.032 E(ANGL)=2191.717 | | E(DIHE)=1453.838 E(IMPR)=206.361 E(VDW )=528.127 E(ELEC)=-17453.865 | | E(HARM)=0.000 E(CDIH)=18.284 E(NCS )=0.000 E(NOE )=28.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=426.507 E(kin)=62.764 temperature=4.325 | | Etotal =400.580 grad(E)=0.539 E(BOND)=90.168 E(ANGL)=73.244 | | E(DIHE)=21.468 E(IMPR)=15.988 E(VDW )=207.339 E(ELEC)=499.223 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=6.043 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2743.069 E(kin)=7192.245 temperature=495.557 | | Etotal =-9935.314 grad(E)=36.050 E(BOND)=2808.639 E(ANGL)=2182.569 | | E(DIHE)=1431.905 E(IMPR)=204.076 E(VDW )=417.029 E(ELEC)=-17033.142 | | E(HARM)=0.000 E(CDIH)=25.674 E(NCS )=0.000 E(NOE )=27.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2738.362 E(kin)=7256.889 temperature=500.011 | | Etotal =-9995.250 grad(E)=35.883 E(BOND)=2768.420 E(ANGL)=2141.622 | | E(DIHE)=1442.618 E(IMPR)=203.722 E(VDW )=443.727 E(ELEC)=-17039.976 | | E(HARM)=0.000 E(CDIH)=18.222 E(NCS )=0.000 E(NOE )=26.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.097 E(kin)=55.336 temperature=3.813 | | Etotal =57.622 grad(E)=0.338 E(BOND)=64.220 E(ANGL)=38.751 | | E(DIHE)=9.479 E(IMPR)=6.289 E(VDW )=36.958 E(ELEC)=67.006 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=8.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2990.778 E(kin)=7245.514 temperature=499.228 | | Etotal =-10236.292 grad(E)=35.805 E(BOND)=2781.546 E(ANGL)=2189.928 | | E(DIHE)=1453.437 E(IMPR)=206.267 E(VDW )=525.112 E(ELEC)=-17439.083 | | E(HARM)=0.000 E(CDIH)=18.282 E(NCS )=0.000 E(NOE )=28.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=421.652 E(kin)=62.552 temperature=4.310 | | Etotal =396.237 grad(E)=0.534 E(BOND)=89.407 E(ANGL)=72.892 | | E(DIHE)=21.259 E(IMPR)=15.752 E(VDW )=204.324 E(ELEC)=496.369 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=6.148 | | 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 626818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2643.418 E(kin)=7355.369 temperature=506.797 | | Etotal =-9998.788 grad(E)=35.934 E(BOND)=2870.439 E(ANGL)=2112.334 | | E(DIHE)=1420.892 E(IMPR)=201.892 E(VDW )=334.262 E(ELEC)=-16968.190 | | E(HARM)=0.000 E(CDIH)=16.025 E(NCS )=0.000 E(NOE )=13.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.627 E(kin)=7248.228 temperature=499.415 | | Etotal =-9902.855 grad(E)=35.991 E(BOND)=2776.226 E(ANGL)=2155.016 | | E(DIHE)=1434.148 E(IMPR)=203.371 E(VDW )=359.683 E(ELEC)=-16874.311 | | E(HARM)=0.000 E(CDIH)=20.555 E(NCS )=0.000 E(NOE )=22.457 | | 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)=54.194 E(kin)=62.222 temperature=4.287 | | Etotal =73.670 grad(E)=0.333 E(BOND)=75.510 E(ANGL)=41.523 | | E(DIHE)=5.194 E(IMPR)=4.942 E(VDW )=32.811 E(ELEC)=86.570 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2979.186 E(kin)=7245.608 temperature=499.234 | | Etotal =-10224.794 grad(E)=35.811 E(BOND)=2781.363 E(ANGL)=2188.724 | | E(DIHE)=1452.772 E(IMPR)=206.167 E(VDW )=519.408 E(ELEC)=-17419.608 | | E(HARM)=0.000 E(CDIH)=18.360 E(NCS )=0.000 E(NOE )=28.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=418.954 E(kin)=62.543 temperature=4.309 | | Etotal =394.308 grad(E)=0.529 E(BOND)=88.969 E(ANGL)=72.319 | | E(DIHE)=21.206 E(IMPR)=15.515 E(VDW )=203.118 E(ELEC)=498.763 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=6.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2769.089 E(kin)=7257.130 temperature=500.028 | | Etotal =-10026.219 grad(E)=35.490 E(BOND)=2753.833 E(ANGL)=2160.097 | | E(DIHE)=1432.122 E(IMPR)=210.919 E(VDW )=488.266 E(ELEC)=-17123.457 | | E(HARM)=0.000 E(CDIH)=19.273 E(NCS )=0.000 E(NOE )=32.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2726.833 E(kin)=7267.708 temperature=500.757 | | Etotal =-9994.541 grad(E)=35.884 E(BOND)=2770.136 E(ANGL)=2160.220 | | E(DIHE)=1435.788 E(IMPR)=206.406 E(VDW )=413.500 E(ELEC)=-17024.132 | | E(HARM)=0.000 E(CDIH)=16.243 E(NCS )=0.000 E(NOE )=27.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.686 E(kin)=58.735 temperature=4.047 | | Etotal =63.899 grad(E)=0.256 E(BOND)=71.893 E(ANGL)=52.113 | | E(DIHE)=5.189 E(IMPR)=5.553 E(VDW )=58.092 E(ELEC)=82.244 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=7.966 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2970.775 E(kin)=7246.344 temperature=499.285 | | Etotal =-10217.119 grad(E)=35.813 E(BOND)=2780.988 E(ANGL)=2187.774 | | E(DIHE)=1452.206 E(IMPR)=206.175 E(VDW )=515.878 E(ELEC)=-17406.425 | | E(HARM)=0.000 E(CDIH)=18.289 E(NCS )=0.000 E(NOE )=27.996 | | 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 1500 steps ----------------------- | E(kin)+E(total)=414.463 E(kin)=62.545 temperature=4.309 | | Etotal =390.052 grad(E)=0.522 E(BOND)=88.476 E(ANGL)=71.919 | | E(DIHE)=21.092 E(IMPR)=15.288 E(VDW )=200.887 E(ELEC)=495.719 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=6.241 | | 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 623513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2622.975 E(kin)=7242.625 temperature=499.029 | | Etotal =-9865.600 grad(E)=35.928 E(BOND)=2838.565 E(ANGL)=2119.202 | | E(DIHE)=1439.337 E(IMPR)=204.637 E(VDW )=502.030 E(ELEC)=-17007.101 | | E(HARM)=0.000 E(CDIH)=17.710 E(NCS )=0.000 E(NOE )=20.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.153 E(kin)=7240.597 temperature=498.889 | | Etotal =-9953.751 grad(E)=35.878 E(BOND)=2770.844 E(ANGL)=2126.235 | | E(DIHE)=1440.953 E(IMPR)=208.946 E(VDW )=471.724 E(ELEC)=-17019.422 | | E(HARM)=0.000 E(CDIH)=18.695 E(NCS )=0.000 E(NOE )=28.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.742 E(kin)=49.890 temperature=3.438 | | Etotal =78.128 grad(E)=0.241 E(BOND)=65.494 E(ANGL)=28.222 | | E(DIHE)=5.612 E(IMPR)=9.573 E(VDW )=33.276 E(ELEC)=97.039 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=4.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2962.464 E(kin)=7246.159 temperature=499.272 | | Etotal =-10208.623 grad(E)=35.816 E(BOND)=2780.661 E(ANGL)=2185.789 | | E(DIHE)=1451.843 E(IMPR)=206.265 E(VDW )=514.453 E(ELEC)=-17393.941 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=28.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=410.382 E(kin)=62.186 temperature=4.285 | | Etotal =386.775 grad(E)=0.516 E(BOND)=87.847 E(ANGL)=71.760 | | E(DIHE)=20.869 E(IMPR)=15.145 E(VDW )=197.865 E(ELEC)=492.737 | | E(HARM)=0.000 E(CDIH)=5.614 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 622438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2662.240 E(kin)=7214.725 temperature=497.106 | | Etotal =-9876.964 grad(E)=36.053 E(BOND)=2830.933 E(ANGL)=2124.068 | | E(DIHE)=1444.131 E(IMPR)=213.461 E(VDW )=373.029 E(ELEC)=-16908.827 | | E(HARM)=0.000 E(CDIH)=21.724 E(NCS )=0.000 E(NOE )=24.517 | | 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)=-2623.557 E(kin)=7260.964 temperature=500.292 | | Etotal =-9884.521 grad(E)=35.936 E(BOND)=2761.738 E(ANGL)=2152.501 | | E(DIHE)=1443.162 E(IMPR)=212.647 E(VDW )=402.470 E(ELEC)=-16898.784 | | E(HARM)=0.000 E(CDIH)=18.866 E(NCS )=0.000 E(NOE )=22.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.767 E(kin)=37.175 temperature=2.561 | | Etotal =44.844 grad(E)=0.195 E(BOND)=49.748 E(ANGL)=24.678 | | E(DIHE)=4.292 E(IMPR)=2.796 E(VDW )=66.199 E(ELEC)=56.895 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=3.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2951.873 E(kin)=7246.622 temperature=499.304 | | Etotal =-10198.495 grad(E)=35.819 E(BOND)=2780.070 E(ANGL)=2184.749 | | E(DIHE)=1451.572 E(IMPR)=206.464 E(VDW )=510.954 E(ELEC)=-17378.468 | | E(HARM)=0.000 E(CDIH)=18.320 E(NCS )=0.000 E(NOE )=27.845 | | 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 1600 steps ----------------------- | E(kin)+E(total)=408.228 E(kin)=61.612 temperature=4.245 | | Etotal =384.919 grad(E)=0.509 E(BOND)=86.972 E(ANGL)=71.001 | | E(DIHE)=20.610 E(IMPR)=14.956 E(VDW )=196.070 E(ELEC)=492.672 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=6.205 | | 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 621396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2585.103 E(kin)=7275.683 temperature=501.306 | | Etotal =-9860.786 grad(E)=36.053 E(BOND)=2823.293 E(ANGL)=2084.764 | | E(DIHE)=1472.753 E(IMPR)=189.046 E(VDW )=373.832 E(ELEC)=-16864.538 | | E(HARM)=0.000 E(CDIH)=27.027 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2608.414 E(kin)=7249.283 temperature=499.487 | | Etotal =-9857.696 grad(E)=36.002 E(BOND)=2766.755 E(ANGL)=2124.065 | | E(DIHE)=1465.060 E(IMPR)=201.785 E(VDW )=377.626 E(ELEC)=-16842.481 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=30.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.131 E(kin)=40.802 temperature=2.811 | | Etotal =56.972 grad(E)=0.190 E(BOND)=51.611 E(ANGL)=37.195 | | E(DIHE)=9.203 E(IMPR)=6.261 E(VDW )=14.673 E(ELEC)=49.832 | | E(HARM)=0.000 E(CDIH)=3.361 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2941.466 E(kin)=7246.702 temperature=499.309 | | Etotal =-10188.168 grad(E)=35.825 E(BOND)=2779.666 E(ANGL)=2182.910 | | E(DIHE)=1451.980 E(IMPR)=206.322 E(VDW )=506.914 E(ELEC)=-17362.226 | | E(HARM)=0.000 E(CDIH)=18.342 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=406.363 E(kin)=61.087 temperature=4.209 | | Etotal =383.646 grad(E)=0.504 E(BOND)=86.144 E(ANGL)=70.982 | | E(DIHE)=20.489 E(IMPR)=14.790 E(VDW )=194.442 E(ELEC)=493.850 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=6.200 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2693.386 E(kin)=7179.821 temperature=494.701 | | Etotal =-9873.207 grad(E)=36.310 E(BOND)=2789.387 E(ANGL)=2202.403 | | E(DIHE)=1470.211 E(IMPR)=210.080 E(VDW )=419.085 E(ELEC)=-17008.991 | | E(HARM)=0.000 E(CDIH)=22.225 E(NCS )=0.000 E(NOE )=22.392 | | 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)=-2627.951 E(kin)=7268.723 temperature=500.827 | | Etotal =-9896.674 grad(E)=35.981 E(BOND)=2758.899 E(ANGL)=2140.085 | | E(DIHE)=1467.745 E(IMPR)=204.760 E(VDW )=392.975 E(ELEC)=-16910.063 | | E(HARM)=0.000 E(CDIH)=18.846 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)=35.572 E(kin)=36.649 temperature=2.525 | | Etotal =52.154 grad(E)=0.197 E(BOND)=65.441 E(ANGL)=30.993 | | E(DIHE)=5.047 E(IMPR)=7.190 E(VDW )=17.683 E(ELEC)=74.031 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=9.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2932.244 E(kin)=7247.350 temperature=499.354 | | Etotal =-10179.594 grad(E)=35.829 E(BOND)=2779.056 E(ANGL)=2181.650 | | E(DIHE)=1452.444 E(IMPR)=206.276 E(VDW )=503.563 E(ELEC)=-17348.927 | | E(HARM)=0.000 E(CDIH)=18.357 E(NCS )=0.000 E(NOE )=27.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=403.878 E(kin)=60.624 temperature=4.177 | | Etotal =381.262 grad(E)=0.498 E(BOND)=85.679 E(ANGL)=70.504 | | E(DIHE)=20.379 E(IMPR)=14.625 E(VDW )=192.550 E(ELEC)=492.658 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=6.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2630.414 E(kin)=7218.720 temperature=497.381 | | Etotal =-9849.133 grad(E)=35.461 E(BOND)=2719.413 E(ANGL)=2182.071 | | E(DIHE)=1433.603 E(IMPR)=213.779 E(VDW )=327.142 E(ELEC)=-16775.253 | | E(HARM)=0.000 E(CDIH)=18.613 E(NCS )=0.000 E(NOE )=31.499 | | 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)=-2707.678 E(kin)=7246.779 temperature=499.315 | | Etotal =-9954.457 grad(E)=35.871 E(BOND)=2749.512 E(ANGL)=2152.235 | | E(DIHE)=1450.458 E(IMPR)=206.581 E(VDW )=413.679 E(ELEC)=-16971.425 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=28.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.486 E(kin)=60.251 temperature=4.151 | | Etotal =70.952 grad(E)=0.349 E(BOND)=71.291 E(ANGL)=35.420 | | E(DIHE)=9.330 E(IMPR)=5.540 E(VDW )=47.985 E(ELEC)=78.947 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2925.828 E(kin)=7247.334 temperature=499.353 | | Etotal =-10173.162 grad(E)=35.831 E(BOND)=2778.211 E(ANGL)=2180.810 | | E(DIHE)=1452.387 E(IMPR)=206.285 E(VDW )=500.994 E(ELEC)=-17338.141 | | E(HARM)=0.000 E(CDIH)=18.295 E(NCS )=0.000 E(NOE )=27.996 | | 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 1750 steps ----------------------- | E(kin)+E(total)=399.846 E(kin)=60.613 temperature=4.176 | | Etotal =377.834 grad(E)=0.494 E(BOND)=85.443 E(ANGL)=69.919 | | E(DIHE)=20.150 E(IMPR)=14.445 E(VDW )=190.541 E(ELEC)=489.807 | | E(HARM)=0.000 E(CDIH)=5.481 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 623425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2637.039 E(kin)=7279.548 temperature=501.573 | | Etotal =-9916.587 grad(E)=35.589 E(BOND)=2712.338 E(ANGL)=2106.630 | | E(DIHE)=1454.558 E(IMPR)=201.867 E(VDW )=381.770 E(ELEC)=-16840.401 | | E(HARM)=0.000 E(CDIH)=29.496 E(NCS )=0.000 E(NOE )=37.155 | | 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)=-2642.715 E(kin)=7260.114 temperature=500.234 | | Etotal =-9902.829 grad(E)=35.919 E(BOND)=2743.484 E(ANGL)=2149.321 | | E(DIHE)=1455.451 E(IMPR)=208.041 E(VDW )=338.851 E(ELEC)=-16843.577 | | E(HARM)=0.000 E(CDIH)=17.649 E(NCS )=0.000 E(NOE )=27.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.731 E(kin)=45.397 temperature=3.128 | | Etotal =53.128 grad(E)=0.363 E(BOND)=46.834 E(ANGL)=43.507 | | E(DIHE)=9.710 E(IMPR)=5.055 E(VDW )=17.195 E(ELEC)=52.888 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=6.903 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2917.964 E(kin)=7247.689 temperature=499.377 | | Etotal =-10165.653 grad(E)=35.833 E(BOND)=2777.247 E(ANGL)=2179.935 | | E(DIHE)=1452.472 E(IMPR)=206.334 E(VDW )=496.490 E(ELEC)=-17324.403 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=27.995 | | 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 1800 steps ----------------------- | E(kin)+E(total)=397.022 E(kin)=60.279 temperature=4.153 | | Etotal =375.293 grad(E)=0.491 E(BOND)=84.801 E(ANGL)=69.515 | | E(DIHE)=19.940 E(IMPR)=14.271 E(VDW )=189.778 E(ELEC)=489.826 | | E(HARM)=0.000 E(CDIH)=5.455 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 625086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2627.223 E(kin)=7327.720 temperature=504.892 | | Etotal =-9954.943 grad(E)=35.829 E(BOND)=2740.789 E(ANGL)=2119.506 | | E(DIHE)=1445.429 E(IMPR)=206.047 E(VDW )=503.452 E(ELEC)=-17006.754 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=25.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2565.202 E(kin)=7257.842 temperature=500.077 | | Etotal =-9823.045 grad(E)=35.945 E(BOND)=2754.274 E(ANGL)=2148.254 | | E(DIHE)=1455.662 E(IMPR)=204.288 E(VDW )=397.517 E(ELEC)=-16822.807 | | E(HARM)=0.000 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=25.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.023 E(kin)=60.859 temperature=4.193 | | Etotal =78.956 grad(E)=0.340 E(BOND)=48.074 E(ANGL)=43.704 | | E(DIHE)=7.567 E(IMPR)=3.431 E(VDW )=46.782 E(ELEC)=100.357 | | E(HARM)=0.000 E(CDIH)=4.046 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 1850 steps ----------------------------- | E(kin)+E(total)=-2908.430 E(kin)=7247.963 temperature=499.396 | | Etotal =-10156.393 grad(E)=35.836 E(BOND)=2776.626 E(ANGL)=2179.079 | | E(DIHE)=1452.559 E(IMPR)=206.279 E(VDW )=493.816 E(ELEC)=-17310.847 | | E(HARM)=0.000 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=27.931 | | 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 1850 steps ----------------------- | E(kin)+E(total)=395.879 E(kin)=60.317 temperature=4.156 | | Etotal =374.558 grad(E)=0.488 E(BOND)=84.102 E(ANGL)=69.135 | | E(DIHE)=19.715 E(IMPR)=14.092 E(VDW )=188.040 E(ELEC)=490.238 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=6.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2737.003 E(kin)=7213.315 temperature=497.009 | | Etotal =-9950.318 grad(E)=35.798 E(BOND)=2714.178 E(ANGL)=2142.054 | | E(DIHE)=1445.081 E(IMPR)=199.017 E(VDW )=432.807 E(ELEC)=-16930.178 | | E(HARM)=0.000 E(CDIH)=27.657 E(NCS )=0.000 E(NOE )=19.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2743.690 E(kin)=7267.081 temperature=500.714 | | Etotal =-10010.771 grad(E)=35.702 E(BOND)=2738.474 E(ANGL)=2153.015 | | E(DIHE)=1446.185 E(IMPR)=207.677 E(VDW )=498.015 E(ELEC)=-17100.068 | | E(HARM)=0.000 E(CDIH)=16.730 E(NCS )=0.000 E(NOE )=29.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.258 E(kin)=56.218 temperature=3.874 | | Etotal =58.256 grad(E)=0.415 E(BOND)=53.431 E(ANGL)=35.438 | | E(DIHE)=6.408 E(IMPR)=5.890 E(VDW )=20.013 E(ELEC)=51.365 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=9.247 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2904.095 E(kin)=7248.466 temperature=499.431 | | Etotal =-10152.561 grad(E)=35.833 E(BOND)=2775.622 E(ANGL)=2178.393 | | E(DIHE)=1452.391 E(IMPR)=206.315 E(VDW )=493.926 E(ELEC)=-17305.300 | | E(HARM)=0.000 E(CDIH)=18.128 E(NCS )=0.000 E(NOE )=27.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=391.582 E(kin)=60.291 temperature=4.154 | | Etotal =370.451 grad(E)=0.487 E(BOND)=83.663 E(ANGL)=68.588 | | E(DIHE)=19.508 E(IMPR)=13.940 E(VDW )=185.579 E(ELEC)=484.992 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=6.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2535.486 E(kin)=7251.877 temperature=499.666 | | Etotal =-9787.363 grad(E)=36.667 E(BOND)=2727.690 E(ANGL)=2207.782 | | E(DIHE)=1442.711 E(IMPR)=190.505 E(VDW )=460.404 E(ELEC)=-16857.863 | | E(HARM)=0.000 E(CDIH)=21.188 E(NCS )=0.000 E(NOE )=20.219 | | 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)=-2647.552 E(kin)=7235.611 temperature=498.545 | | Etotal =-9883.163 grad(E)=35.885 E(BOND)=2753.234 E(ANGL)=2165.163 | | E(DIHE)=1450.296 E(IMPR)=199.125 E(VDW )=445.962 E(ELEC)=-16939.419 | | E(HARM)=0.000 E(CDIH)=17.227 E(NCS )=0.000 E(NOE )=25.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.627 E(kin)=51.502 temperature=3.549 | | Etotal =84.895 grad(E)=0.456 E(BOND)=71.852 E(ANGL)=34.739 | | E(DIHE)=9.394 E(IMPR)=4.392 E(VDW )=18.297 E(ELEC)=56.133 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=3.945 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2897.517 E(kin)=7248.137 temperature=499.408 | | Etotal =-10145.653 grad(E)=35.834 E(BOND)=2775.048 E(ANGL)=2178.054 | | E(DIHE)=1452.337 E(IMPR)=206.131 E(VDW )=492.696 E(ELEC)=-17295.918 | | E(HARM)=0.000 E(CDIH)=18.105 E(NCS )=0.000 E(NOE )=27.895 | | 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 1950 steps ----------------------- | E(kin)+E(total)=388.784 E(kin)=60.116 temperature=4.142 | | Etotal =368.393 grad(E)=0.486 E(BOND)=83.456 E(ANGL)=67.964 | | E(DIHE)=19.318 E(IMPR)=13.825 E(VDW )=183.365 E(ELEC)=482.298 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=6.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2740.215 E(kin)=7220.503 temperature=497.504 | | Etotal =-9960.719 grad(E)=36.075 E(BOND)=2660.581 E(ANGL)=2163.328 | | E(DIHE)=1424.021 E(IMPR)=194.888 E(VDW )=388.106 E(ELEC)=-16844.973 | | E(HARM)=0.000 E(CDIH)=22.516 E(NCS )=0.000 E(NOE )=30.814 | | 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)=-2710.452 E(kin)=7280.533 temperature=501.640 | | Etotal =-9990.985 grad(E)=35.792 E(BOND)=2737.843 E(ANGL)=2152.771 | | E(DIHE)=1429.107 E(IMPR)=195.075 E(VDW )=427.743 E(ELEC)=-16979.019 | | E(HARM)=0.000 E(CDIH)=16.970 E(NCS )=0.000 E(NOE )=28.524 | | 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)=72.697 E(kin)=51.719 temperature=3.564 | | Etotal =64.755 grad(E)=0.287 E(BOND)=74.331 E(ANGL)=45.752 | | E(DIHE)=7.012 E(IMPR)=10.441 E(VDW )=41.703 E(ELEC)=60.889 | | E(HARM)=0.000 E(CDIH)=5.777 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2892.840 E(kin)=7248.946 temperature=499.464 | | Etotal =-10141.786 grad(E)=35.833 E(BOND)=2774.118 E(ANGL)=2177.422 | | E(DIHE)=1451.756 E(IMPR)=205.855 E(VDW )=491.072 E(ELEC)=-17287.996 | | E(HARM)=0.000 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=27.910 | | 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 2000 steps ----------------------- | E(kin)+E(total)=385.174 E(kin)=60.133 temperature=4.143 | | Etotal =364.703 grad(E)=0.482 E(BOND)=83.443 E(ANGL)=67.613 | | E(DIHE)=19.449 E(IMPR)=13.858 E(VDW )=181.462 E(ELEC)=478.891 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4869 SELRPN: 0 atoms have been selected out of 4869 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.04247 0.06401 -0.05151 ang. mom. [amu A/ps] : 56758.91336 -60540.46165 -85519.54866 kin. ener. [Kcal/mol] : 2.48855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/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 12589 exclusions, 4287 interactions(1-4) and 8302 GB exclusions NBONDS: found 631339 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)=-508.449 E(kin)=7127.974 temperature=491.129 | | Etotal =-7636.422 grad(E)=45.822 E(BOND)=3905.408 E(ANGL)=2215.495 | | E(DIHE)=2373.368 E(IMPR)=272.844 E(VDW )=388.106 E(ELEC)=-16844.973 | | E(HARM)=0.000 E(CDIH)=22.516 E(NCS )=0.000 E(NOE )=30.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1557.001 E(kin)=7256.367 temperature=499.975 | | Etotal =-8813.368 grad(E)=39.877 E(BOND)=2746.367 E(ANGL)=2217.221 | | E(DIHE)=2280.400 E(IMPR)=232.017 E(VDW )=402.193 E(ELEC)=-16736.870 | | E(HARM)=0.000 E(CDIH)=18.828 E(NCS )=0.000 E(NOE )=26.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1387.602 E(kin)=7379.235 temperature=508.441 | | Etotal =-8766.838 grad(E)=39.968 E(BOND)=2886.583 E(ANGL)=2157.593 | | E(DIHE)=2313.797 E(IMPR)=247.903 E(VDW )=441.568 E(ELEC)=-16861.552 | | E(HARM)=0.000 E(CDIH)=20.984 E(NCS )=0.000 E(NOE )=26.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=254.033 E(kin)=228.571 temperature=15.749 | | Etotal =172.950 grad(E)=1.213 E(BOND)=154.372 E(ANGL)=77.619 | | E(DIHE)=25.070 E(IMPR)=13.969 E(VDW )=31.586 E(ELEC)=69.244 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=6.314 | | 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 632382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1773.079 E(kin)=7185.102 temperature=495.065 | | Etotal =-8958.181 grad(E)=39.488 E(BOND)=2824.396 E(ANGL)=2123.997 | | E(DIHE)=2282.038 E(IMPR)=237.501 E(VDW )=449.903 E(ELEC)=-16932.876 | | E(HARM)=0.000 E(CDIH)=24.265 E(NCS )=0.000 E(NOE )=32.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1645.900 E(kin)=7282.020 temperature=501.743 | | Etotal =-8927.920 grad(E)=39.456 E(BOND)=2814.892 E(ANGL)=2111.384 | | E(DIHE)=2276.340 E(IMPR)=242.118 E(VDW )=435.911 E(ELEC)=-16858.289 | | E(HARM)=0.000 E(CDIH)=17.151 E(NCS )=0.000 E(NOE )=32.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.105 E(kin)=86.409 temperature=5.954 | | Etotal =105.913 grad(E)=0.451 E(BOND)=93.655 E(ANGL)=35.295 | | E(DIHE)=8.332 E(IMPR)=6.662 E(VDW )=16.651 E(ELEC)=64.640 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1516.751 E(kin)=7330.627 temperature=505.092 | | Etotal =-8847.379 grad(E)=39.712 E(BOND)=2850.738 E(ANGL)=2134.489 | | E(DIHE)=2295.069 E(IMPR)=245.011 E(VDW )=438.739 E(ELEC)=-16859.921 | | E(HARM)=0.000 E(CDIH)=19.068 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 100 steps ----------------------- | E(kin)+E(total)=225.417 E(kin)=179.495 temperature=12.367 | | Etotal =164.473 grad(E)=0.950 E(BOND)=132.612 E(ANGL)=64.568 | | E(DIHE)=26.453 E(IMPR)=11.319 E(VDW )=25.406 E(ELEC)=67.002 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1646.609 E(kin)=7386.530 temperature=508.944 | | Etotal =-9033.139 grad(E)=39.246 E(BOND)=2606.159 E(ANGL)=2184.867 | | E(DIHE)=2294.471 E(IMPR)=239.683 E(VDW )=430.355 E(ELEC)=-16835.413 | | E(HARM)=0.000 E(CDIH)=19.726 E(NCS )=0.000 E(NOE )=27.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1723.480 E(kin)=7246.131 temperature=499.270 | | Etotal =-8969.611 grad(E)=39.271 E(BOND)=2780.393 E(ANGL)=2103.924 | | E(DIHE)=2301.342 E(IMPR)=229.400 E(VDW )=465.761 E(ELEC)=-16894.699 | | E(HARM)=0.000 E(CDIH)=17.287 E(NCS )=0.000 E(NOE )=26.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.496 E(kin)=76.497 temperature=5.271 | | Etotal =87.882 grad(E)=0.320 E(BOND)=82.177 E(ANGL)=39.899 | | E(DIHE)=8.757 E(IMPR)=7.635 E(VDW )=15.903 E(ELEC)=54.752 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1585.661 E(kin)=7302.462 temperature=503.151 | | Etotal =-8888.123 grad(E)=39.565 E(BOND)=2827.289 E(ANGL)=2124.300 | | E(DIHE)=2297.160 E(IMPR)=239.807 E(VDW )=447.746 E(ELEC)=-16871.513 | | E(HARM)=0.000 E(CDIH)=18.474 E(NCS )=0.000 E(NOE )=28.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.212 E(kin)=158.165 temperature=10.898 | | Etotal =154.689 grad(E)=0.824 E(BOND)=122.779 E(ANGL)=59.310 | | E(DIHE)=22.379 E(IMPR)=12.610 E(VDW )=26.017 E(ELEC)=65.275 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=5.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1766.719 E(kin)=7283.877 temperature=501.871 | | Etotal =-9050.596 grad(E)=39.291 E(BOND)=2677.184 E(ANGL)=2097.634 | | E(DIHE)=2286.255 E(IMPR)=242.571 E(VDW )=474.201 E(ELEC)=-16895.186 | | E(HARM)=0.000 E(CDIH)=22.527 E(NCS )=0.000 E(NOE )=44.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1748.010 E(kin)=7270.165 temperature=500.926 | | Etotal =-9018.175 grad(E)=39.151 E(BOND)=2766.219 E(ANGL)=2109.553 | | E(DIHE)=2292.981 E(IMPR)=239.008 E(VDW )=442.010 E(ELEC)=-16921.452 | | E(HARM)=0.000 E(CDIH)=23.660 E(NCS )=0.000 E(NOE )=29.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.861 E(kin)=68.790 temperature=4.740 | | Etotal =65.076 grad(E)=0.299 E(BOND)=76.586 E(ANGL)=38.808 | | E(DIHE)=12.723 E(IMPR)=4.639 E(VDW )=32.795 E(ELEC)=31.027 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=9.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1626.248 E(kin)=7294.388 temperature=502.595 | | Etotal =-8920.636 grad(E)=39.462 E(BOND)=2812.022 E(ANGL)=2120.613 | | E(DIHE)=2296.115 E(IMPR)=239.607 E(VDW )=446.312 E(ELEC)=-16883.998 | | E(HARM)=0.000 E(CDIH)=19.770 E(NCS )=0.000 E(NOE )=28.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.647 E(kin)=141.918 temperature=9.778 | | Etotal =148.918 grad(E)=0.751 E(BOND)=116.067 E(ANGL)=55.277 | | E(DIHE)=20.478 E(IMPR)=11.169 E(VDW )=27.977 E(ELEC)=62.481 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.01918 -0.05822 0.00999 ang. mom. [amu A/ps] : 2864.90624 20351.48604 55769.19877 kin. ener. [Kcal/mol] : 1.12229 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2047.460 E(kin)=6904.983 temperature=475.764 | | Etotal =-8952.443 grad(E)=38.692 E(BOND)=2622.801 E(ANGL)=2153.141 | | E(DIHE)=2286.255 E(IMPR)=339.599 E(VDW )=474.201 E(ELEC)=-16895.186 | | E(HARM)=0.000 E(CDIH)=22.527 E(NCS )=0.000 E(NOE )=44.218 | | 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 631980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2476.680 E(kin)=6975.105 temperature=480.596 | | Etotal =-9451.785 grad(E)=36.142 E(BOND)=2359.452 E(ANGL)=1912.275 | | E(DIHE)=2267.792 E(IMPR)=295.515 E(VDW )=494.036 E(ELEC)=-16827.212 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=25.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.148 E(kin)=6944.460 temperature=478.484 | | Etotal =-9382.609 grad(E)=36.483 E(BOND)=2486.406 E(ANGL)=1957.103 | | E(DIHE)=2272.568 E(IMPR)=298.290 E(VDW )=515.944 E(ELEC)=-16965.547 | | E(HARM)=0.000 E(CDIH)=20.284 E(NCS )=0.000 E(NOE )=32.344 | | 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)=120.172 E(kin)=106.639 temperature=7.348 | | Etotal =87.276 grad(E)=0.557 E(BOND)=52.851 E(ANGL)=53.905 | | E(DIHE)=10.515 E(IMPR)=12.995 E(VDW )=29.976 E(ELEC)=50.770 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=7.679 | | 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 631608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2473.480 E(kin)=6918.038 temperature=476.664 | | Etotal =-9391.518 grad(E)=35.753 E(BOND)=2431.973 E(ANGL)=1929.675 | | E(DIHE)=2268.862 E(IMPR)=283.169 E(VDW )=428.861 E(ELEC)=-16779.054 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=31.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.538 E(kin)=6891.605 temperature=474.843 | | Etotal =-9407.143 grad(E)=36.324 E(BOND)=2474.630 E(ANGL)=1935.417 | | E(DIHE)=2275.598 E(IMPR)=278.751 E(VDW )=468.521 E(ELEC)=-16886.167 | | E(HARM)=0.000 E(CDIH)=16.464 E(NCS )=0.000 E(NOE )=29.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.328 E(kin)=69.940 temperature=4.819 | | Etotal =83.121 grad(E)=0.610 E(BOND)=44.059 E(ANGL)=49.771 | | E(DIHE)=12.468 E(IMPR)=8.493 E(VDW )=25.390 E(ELEC)=49.777 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=3.739 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2476.843 E(kin)=6918.033 temperature=476.664 | | Etotal =-9394.876 grad(E)=36.404 E(BOND)=2480.518 E(ANGL)=1946.260 | | E(DIHE)=2274.083 E(IMPR)=288.520 E(VDW )=492.232 E(ELEC)=-16925.857 | | E(HARM)=0.000 E(CDIH)=18.374 E(NCS )=0.000 E(NOE )=30.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.627 E(kin)=93.969 temperature=6.475 | | Etotal =86.102 grad(E)=0.589 E(BOND)=49.009 E(ANGL)=53.000 | | E(DIHE)=11.632 E(IMPR)=14.695 E(VDW )=36.522 E(ELEC)=64.055 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2424.867 E(kin)=6983.248 temperature=481.157 | | Etotal =-9408.115 grad(E)=35.798 E(BOND)=2450.468 E(ANGL)=1909.087 | | E(DIHE)=2275.331 E(IMPR)=291.265 E(VDW )=357.809 E(ELEC)=-16737.386 | | E(HARM)=0.000 E(CDIH)=19.120 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2400.111 E(kin)=6889.927 temperature=474.727 | | Etotal =-9290.038 grad(E)=36.456 E(BOND)=2479.890 E(ANGL)=1961.904 | | E(DIHE)=2285.004 E(IMPR)=285.388 E(VDW )=368.642 E(ELEC)=-16719.364 | | E(HARM)=0.000 E(CDIH)=15.852 E(NCS )=0.000 E(NOE )=32.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.705 E(kin)=46.427 temperature=3.199 | | Etotal =52.407 grad(E)=0.322 E(BOND)=34.602 E(ANGL)=37.553 | | E(DIHE)=9.225 E(IMPR)=8.967 E(VDW )=17.953 E(ELEC)=24.644 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2451.266 E(kin)=6908.664 temperature=476.018 | | Etotal =-9359.930 grad(E)=36.421 E(BOND)=2480.309 E(ANGL)=1951.474 | | E(DIHE)=2277.723 E(IMPR)=287.476 E(VDW )=451.036 E(ELEC)=-16857.026 | | E(HARM)=0.000 E(CDIH)=17.533 E(NCS )=0.000 E(NOE )=31.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.673 E(kin)=82.345 temperature=5.674 | | Etotal =91.106 grad(E)=0.517 E(BOND)=44.726 E(ANGL)=48.961 | | E(DIHE)=12.045 E(IMPR)=13.151 E(VDW )=66.265 E(ELEC)=111.415 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2384.538 E(kin)=6878.400 temperature=473.933 | | Etotal =-9262.939 grad(E)=36.516 E(BOND)=2495.610 E(ANGL)=1991.988 | | E(DIHE)=2290.330 E(IMPR)=298.604 E(VDW )=392.770 E(ELEC)=-16789.461 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=44.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2404.772 E(kin)=6888.293 temperature=474.614 | | Etotal =-9293.064 grad(E)=36.521 E(BOND)=2487.477 E(ANGL)=1957.409 | | E(DIHE)=2274.037 E(IMPR)=287.668 E(VDW )=433.401 E(ELEC)=-16780.262 | | E(HARM)=0.000 E(CDIH)=15.215 E(NCS )=0.000 E(NOE )=31.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.943 E(kin)=57.011 temperature=3.928 | | Etotal =66.549 grad(E)=0.449 E(BOND)=37.438 E(ANGL)=37.623 | | E(DIHE)=12.186 E(IMPR)=8.930 E(VDW )=37.210 E(ELEC)=35.244 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=7.628 | | 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)=-2439.642 E(kin)=6903.571 temperature=475.667 | | Etotal =-9343.213 grad(E)=36.446 E(BOND)=2482.101 E(ANGL)=1952.958 | | E(DIHE)=2276.802 E(IMPR)=287.524 E(VDW )=446.627 E(ELEC)=-16837.835 | | E(HARM)=0.000 E(CDIH)=16.954 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.106 E(kin)=77.304 temperature=5.326 | | Etotal =90.392 grad(E)=0.503 E(BOND)=43.132 E(ANGL)=46.458 | | E(DIHE)=12.185 E(IMPR)=12.233 E(VDW )=60.809 E(ELEC)=103.563 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.02575 0.03174 0.00932 ang. mom. [amu A/ps] : 1445.05576 117862.42170 -99506.33296 kin. ener. [Kcal/mol] : 0.51122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2477.296 E(kin)=6658.277 temperature=458.766 | | Etotal =-9135.572 grad(E)=36.090 E(BOND)=2448.248 E(ANGL)=2047.275 | | E(DIHE)=2290.330 E(IMPR)=418.045 E(VDW )=392.770 E(ELEC)=-16789.461 | | E(HARM)=0.000 E(CDIH)=12.596 E(NCS )=0.000 E(NOE )=44.624 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2929.810 E(kin)=6589.629 temperature=454.036 | | Etotal =-9519.439 grad(E)=34.656 E(BOND)=2273.840 E(ANGL)=1849.385 | | E(DIHE)=2297.383 E(IMPR)=320.377 E(VDW )=362.375 E(ELEC)=-16665.556 | | E(HARM)=0.000 E(CDIH)=20.784 E(NCS )=0.000 E(NOE )=21.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2898.560 E(kin)=6583.410 temperature=453.608 | | Etotal =-9481.970 grad(E)=34.607 E(BOND)=2282.186 E(ANGL)=1882.951 | | E(DIHE)=2291.732 E(IMPR)=328.317 E(VDW )=388.715 E(ELEC)=-16698.695 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=27.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.451 E(kin)=109.906 temperature=7.573 | | Etotal =59.065 grad(E)=0.268 E(BOND)=40.277 E(ANGL)=39.427 | | E(DIHE)=9.964 E(IMPR)=20.116 E(VDW )=14.073 E(ELEC)=64.900 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=7.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3049.181 E(kin)=6586.265 temperature=453.804 | | Etotal =-9635.447 grad(E)=34.296 E(BOND)=2219.312 E(ANGL)=1862.095 | | E(DIHE)=2272.948 E(IMPR)=292.744 E(VDW )=364.259 E(ELEC)=-16705.611 | | E(HARM)=0.000 E(CDIH)=30.195 E(NCS )=0.000 E(NOE )=28.612 | | 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)=-3009.983 E(kin)=6544.920 temperature=450.956 | | Etotal =-9554.903 grad(E)=34.499 E(BOND)=2265.651 E(ANGL)=1858.270 | | E(DIHE)=2276.009 E(IMPR)=302.549 E(VDW )=364.174 E(ELEC)=-16675.118 | | E(HARM)=0.000 E(CDIH)=20.496 E(NCS )=0.000 E(NOE )=33.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.410 E(kin)=47.177 temperature=3.251 | | Etotal =44.914 grad(E)=0.168 E(BOND)=37.939 E(ANGL)=32.167 | | E(DIHE)=9.378 E(IMPR)=15.725 E(VDW )=14.445 E(ELEC)=25.533 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2954.271 E(kin)=6564.165 temperature=452.282 | | Etotal =-9518.437 grad(E)=34.553 E(BOND)=2273.918 E(ANGL)=1870.610 | | E(DIHE)=2283.871 E(IMPR)=315.433 E(VDW )=376.445 E(ELEC)=-16686.907 | | E(HARM)=0.000 E(CDIH)=18.056 E(NCS )=0.000 E(NOE )=30.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.454 E(kin)=86.735 temperature=5.976 | | Etotal =63.897 grad(E)=0.230 E(BOND)=39.990 E(ANGL)=38.038 | | E(DIHE)=12.467 E(IMPR)=22.180 E(VDW )=18.813 E(ELEC)=50.704 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=7.831 | | 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 626014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3000.320 E(kin)=6519.154 temperature=449.180 | | Etotal =-9519.474 grad(E)=34.777 E(BOND)=2243.577 E(ANGL)=1809.326 | | E(DIHE)=2292.305 E(IMPR)=293.388 E(VDW )=418.556 E(ELEC)=-16622.324 | | E(HARM)=0.000 E(CDIH)=21.313 E(NCS )=0.000 E(NOE )=24.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3041.149 E(kin)=6525.378 temperature=449.609 | | Etotal =-9566.527 grad(E)=34.429 E(BOND)=2266.267 E(ANGL)=1830.814 | | E(DIHE)=2290.650 E(IMPR)=294.472 E(VDW )=394.336 E(ELEC)=-16688.463 | | E(HARM)=0.000 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=28.944 | | 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)=35.457 E(kin)=49.735 temperature=3.427 | | Etotal =58.531 grad(E)=0.256 E(BOND)=37.712 E(ANGL)=38.954 | | E(DIHE)=6.850 E(IMPR)=12.349 E(VDW )=17.103 E(ELEC)=40.684 | | E(HARM)=0.000 E(CDIH)=3.752 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2983.231 E(kin)=6551.236 temperature=451.391 | | Etotal =-9534.467 grad(E)=34.512 E(BOND)=2271.368 E(ANGL)=1857.345 | | E(DIHE)=2286.130 E(IMPR)=308.446 E(VDW )=382.409 E(ELEC)=-16687.425 | | E(HARM)=0.000 E(CDIH)=17.522 E(NCS )=0.000 E(NOE )=29.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.935 E(kin)=78.576 temperature=5.414 | | Etotal =66.164 grad(E)=0.246 E(BOND)=39.410 E(ANGL)=42.689 | | E(DIHE)=11.378 E(IMPR)=21.828 E(VDW )=20.114 E(ELEC)=47.605 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=6.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3073.787 E(kin)=6511.751 temperature=448.670 | | Etotal =-9585.538 grad(E)=34.479 E(BOND)=2252.960 E(ANGL)=1791.329 | | E(DIHE)=2264.615 E(IMPR)=293.486 E(VDW )=443.945 E(ELEC)=-16687.266 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=34.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3041.389 E(kin)=6539.446 temperature=450.578 | | Etotal =-9580.836 grad(E)=34.444 E(BOND)=2268.979 E(ANGL)=1830.908 | | E(DIHE)=2271.270 E(IMPR)=298.761 E(VDW )=431.770 E(ELEC)=-16729.856 | | E(HARM)=0.000 E(CDIH)=17.669 E(NCS )=0.000 E(NOE )=29.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.530 E(kin)=45.320 temperature=3.123 | | Etotal =58.256 grad(E)=0.273 E(BOND)=41.214 E(ANGL)=32.404 | | E(DIHE)=11.089 E(IMPR)=12.083 E(VDW )=36.569 E(ELEC)=43.963 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2997.770 E(kin)=6548.289 temperature=451.188 | | Etotal =-9546.059 grad(E)=34.495 E(BOND)=2270.771 E(ANGL)=1850.736 | | E(DIHE)=2282.415 E(IMPR)=306.025 E(VDW )=394.749 E(ELEC)=-16698.033 | | E(HARM)=0.000 E(CDIH)=17.558 E(NCS )=0.000 E(NOE )=29.720 | | 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 200 steps ----------------------- | E(kin)+E(total)=87.537 E(kin)=71.904 temperature=4.954 | | Etotal =67.342 grad(E)=0.254 E(BOND)=39.882 E(ANGL)=41.956 | | E(DIHE)=13.009 E(IMPR)=20.283 E(VDW )=33.085 E(ELEC)=50.204 | | E(HARM)=0.000 E(CDIH)=4.744 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.00072 0.05537 0.04592 ang. mom. [amu A/ps] : 148441.64059-171493.88873 -68350.12089 kin. ener. [Kcal/mol] : 1.50550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3215.948 E(kin)=6241.933 temperature=430.079 | | Etotal =-9457.881 grad(E)=34.176 E(BOND)=2214.162 E(ANGL)=1840.389 | | E(DIHE)=2264.615 E(IMPR)=410.881 E(VDW )=443.945 E(ELEC)=-16687.266 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=34.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3726.705 E(kin)=6177.804 temperature=425.661 | | Etotal =-9904.509 grad(E)=33.140 E(BOND)=2101.669 E(ANGL)=1727.570 | | E(DIHE)=2239.546 E(IMPR)=328.305 E(VDW )=480.821 E(ELEC)=-16821.792 | | E(HARM)=0.000 E(CDIH)=11.824 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3550.670 E(kin)=6228.401 temperature=429.147 | | Etotal =-9779.072 grad(E)=33.318 E(BOND)=2134.030 E(ANGL)=1781.127 | | E(DIHE)=2253.687 E(IMPR)=346.158 E(VDW )=433.713 E(ELEC)=-16773.933 | | E(HARM)=0.000 E(CDIH)=15.328 E(NCS )=0.000 E(NOE )=30.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.624 E(kin)=51.213 temperature=3.529 | | Etotal =112.814 grad(E)=0.222 E(BOND)=27.446 E(ANGL)=30.204 | | E(DIHE)=9.141 E(IMPR)=27.230 E(VDW )=31.838 E(ELEC)=37.053 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3784.047 E(kin)=6200.341 temperature=427.213 | | Etotal =-9984.387 grad(E)=32.689 E(BOND)=2045.103 E(ANGL)=1748.430 | | E(DIHE)=2270.483 E(IMPR)=304.400 E(VDW )=390.270 E(ELEC)=-16782.083 | | E(HARM)=0.000 E(CDIH)=17.136 E(NCS )=0.000 E(NOE )=21.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3760.596 E(kin)=6175.448 temperature=425.498 | | Etotal =-9936.044 grad(E)=33.067 E(BOND)=2108.558 E(ANGL)=1722.877 | | E(DIHE)=2263.191 E(IMPR)=307.358 E(VDW )=405.265 E(ELEC)=-16786.052 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=28.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.216 E(kin)=32.108 temperature=2.212 | | Etotal =31.162 grad(E)=0.214 E(BOND)=29.485 E(ANGL)=22.989 | | E(DIHE)=7.725 E(IMPR)=13.253 E(VDW )=34.776 E(ELEC)=26.430 | | E(HARM)=0.000 E(CDIH)=2.485 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 100 steps ----------------------------- | E(kin)+E(total)=-3655.633 E(kin)=6201.925 temperature=427.323 | | Etotal =-9857.558 grad(E)=33.193 E(BOND)=2121.294 E(ANGL)=1752.002 | | E(DIHE)=2258.439 E(IMPR)=326.758 E(VDW )=419.489 E(ELEC)=-16779.993 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=29.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.777 E(kin)=50.278 temperature=3.464 | | Etotal =114.058 grad(E)=0.252 E(BOND)=31.201 E(ANGL)=39.606 | | E(DIHE)=9.706 E(IMPR)=28.895 E(VDW )=36.247 E(ELEC)=32.748 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=5.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3868.068 E(kin)=6184.088 temperature=426.094 | | Etotal =-10052.156 grad(E)=32.610 E(BOND)=2053.064 E(ANGL)=1678.769 | | E(DIHE)=2295.844 E(IMPR)=321.083 E(VDW )=380.973 E(ELEC)=-16823.039 | | E(HARM)=0.000 E(CDIH)=11.059 E(NCS )=0.000 E(NOE )=30.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3791.215 E(kin)=6178.258 temperature=425.692 | | Etotal =-9969.473 grad(E)=33.017 E(BOND)=2108.038 E(ANGL)=1713.425 | | E(DIHE)=2270.325 E(IMPR)=313.766 E(VDW )=385.377 E(ELEC)=-16809.488 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=34.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.795 E(kin)=45.613 temperature=3.143 | | Etotal =57.688 grad(E)=0.329 E(BOND)=30.866 E(ANGL)=34.210 | | E(DIHE)=10.363 E(IMPR)=9.649 E(VDW )=17.863 E(ELEC)=32.116 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=5.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3700.827 E(kin)=6194.036 temperature=426.779 | | Etotal =-9894.863 grad(E)=33.134 E(BOND)=2116.875 E(ANGL)=1739.143 | | E(DIHE)=2262.401 E(IMPR)=322.427 E(VDW )=408.119 E(ELEC)=-16789.824 | | E(HARM)=0.000 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=31.491 | | 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)=136.120 E(kin)=50.032 temperature=3.447 | | Etotal =112.096 grad(E)=0.292 E(BOND)=31.712 E(ANGL)=42.031 | | E(DIHE)=11.402 E(IMPR)=25.003 E(VDW )=35.225 E(ELEC)=35.385 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3799.564 E(kin)=6168.790 temperature=425.040 | | Etotal =-9968.354 grad(E)=33.104 E(BOND)=2128.293 E(ANGL)=1739.793 | | E(DIHE)=2264.301 E(IMPR)=342.435 E(VDW )=371.085 E(ELEC)=-16858.767 | | E(HARM)=0.000 E(CDIH)=10.612 E(NCS )=0.000 E(NOE )=33.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3800.999 E(kin)=6160.294 temperature=424.454 | | Etotal =-9961.293 grad(E)=32.950 E(BOND)=2111.479 E(ANGL)=1707.256 | | E(DIHE)=2275.752 E(IMPR)=321.559 E(VDW )=402.597 E(ELEC)=-16822.050 | | E(HARM)=0.000 E(CDIH)=13.482 E(NCS )=0.000 E(NOE )=28.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.484 E(kin)=45.442 temperature=3.131 | | Etotal =49.955 grad(E)=0.308 E(BOND)=31.220 E(ANGL)=28.501 | | E(DIHE)=8.870 E(IMPR)=9.344 E(VDW )=27.274 E(ELEC)=31.643 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=6.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3725.870 E(kin)=6185.600 temperature=426.198 | | Etotal =-9911.471 grad(E)=33.088 E(BOND)=2115.526 E(ANGL)=1731.171 | | E(DIHE)=2265.739 E(IMPR)=322.210 E(VDW )=406.738 E(ELEC)=-16797.881 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=30.776 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.788 E(kin)=51.060 temperature=3.518 | | Etotal =104.285 grad(E)=0.306 E(BOND)=31.676 E(ANGL)=41.457 | | E(DIHE)=12.271 E(IMPR)=22.155 E(VDW )=33.501 E(ELEC)=37.204 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=6.288 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.07824 0.06196 -0.03268 ang. mom. [amu A/ps] :-136544.64771 18342.54495 -54261.12227 kin. ener. [Kcal/mol] : 3.20839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4055.358 E(kin)=5767.014 temperature=397.357 | | Etotal =-9822.373 grad(E)=32.890 E(BOND)=2091.226 E(ANGL)=1785.866 | | E(DIHE)=2264.301 E(IMPR)=479.409 E(VDW )=371.085 E(ELEC)=-16858.767 | | E(HARM)=0.000 E(CDIH)=10.612 E(NCS )=0.000 E(NOE )=33.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4401.605 E(kin)=5843.077 temperature=402.597 | | Etotal =-10244.682 grad(E)=32.010 E(BOND)=2013.496 E(ANGL)=1598.824 | | E(DIHE)=2272.046 E(IMPR)=334.137 E(VDW )=362.746 E(ELEC)=-16872.917 | | E(HARM)=0.000 E(CDIH)=18.926 E(NCS )=0.000 E(NOE )=28.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4312.550 E(kin)=5848.721 temperature=402.986 | | Etotal =-10161.271 grad(E)=32.115 E(BOND)=2020.872 E(ANGL)=1653.218 | | E(DIHE)=2277.674 E(IMPR)=355.264 E(VDW )=357.707 E(ELEC)=-16872.972 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=30.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.992 E(kin)=53.898 temperature=3.714 | | Etotal =85.310 grad(E)=0.249 E(BOND)=37.967 E(ANGL)=30.509 | | E(DIHE)=10.302 E(IMPR)=32.379 E(VDW )=12.534 E(ELEC)=19.945 | | E(HARM)=0.000 E(CDIH)=4.424 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 | ------------------------------------------------------------------------------- NBONDS: found 629539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4519.440 E(kin)=5756.458 temperature=396.629 | | Etotal =-10275.898 grad(E)=31.891 E(BOND)=2012.667 E(ANGL)=1633.121 | | E(DIHE)=2272.928 E(IMPR)=305.145 E(VDW )=541.944 E(ELEC)=-17082.359 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=24.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4509.900 E(kin)=5817.527 temperature=400.837 | | Etotal =-10327.426 grad(E)=31.925 E(BOND)=2002.247 E(ANGL)=1616.857 | | E(DIHE)=2269.783 E(IMPR)=325.312 E(VDW )=442.014 E(ELEC)=-17034.317 | | E(HARM)=0.000 E(CDIH)=19.076 E(NCS )=0.000 E(NOE )=31.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.069 E(kin)=48.077 temperature=3.313 | | Etotal =52.633 grad(E)=0.218 E(BOND)=35.623 E(ANGL)=29.301 | | E(DIHE)=6.483 E(IMPR)=11.954 E(VDW )=54.916 E(ELEC)=67.694 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=6.198 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4411.225 E(kin)=5833.124 temperature=401.912 | | Etotal =-10244.349 grad(E)=32.020 E(BOND)=2011.560 E(ANGL)=1635.038 | | E(DIHE)=2273.729 E(IMPR)=340.288 E(VDW )=399.861 E(ELEC)=-16953.645 | | E(HARM)=0.000 E(CDIH)=17.802 E(NCS )=0.000 E(NOE )=31.019 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.648 E(kin)=53.399 temperature=3.679 | | Etotal =109.206 grad(E)=0.252 E(BOND)=37.973 E(ANGL)=35.003 | | E(DIHE)=9.468 E(IMPR)=28.634 E(VDW )=57.995 E(ELEC)=94.859 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=6.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4623.790 E(kin)=5823.876 temperature=401.274 | | Etotal =-10447.666 grad(E)=31.366 E(BOND)=1921.537 E(ANGL)=1594.808 | | E(DIHE)=2255.112 E(IMPR)=316.187 E(VDW )=531.090 E(ELEC)=-17108.802 | | E(HARM)=0.000 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=31.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4555.240 E(kin)=5819.211 temperature=400.953 | | Etotal =-10374.450 grad(E)=31.814 E(BOND)=2001.802 E(ANGL)=1611.354 | | E(DIHE)=2266.088 E(IMPR)=320.915 E(VDW )=505.645 E(ELEC)=-17122.193 | | E(HARM)=0.000 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=25.365 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.958 E(kin)=39.149 temperature=2.697 | | Etotal =57.900 grad(E)=0.254 E(BOND)=37.805 E(ANGL)=34.977 | | E(DIHE)=14.450 E(IMPR)=11.824 E(VDW )=47.263 E(ELEC)=34.845 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=2.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4459.230 E(kin)=5828.486 temperature=401.592 | | Etotal =-10287.716 grad(E)=31.951 E(BOND)=2008.307 E(ANGL)=1627.143 | | E(DIHE)=2271.182 E(IMPR)=333.831 E(VDW )=435.122 E(ELEC)=-17009.827 | | E(HARM)=0.000 E(CDIH)=17.393 E(NCS )=0.000 E(NOE )=29.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.854 E(kin)=49.547 temperature=3.414 | | Etotal =113.267 grad(E)=0.271 E(BOND)=38.195 E(ANGL)=36.732 | | E(DIHE)=11.931 E(IMPR)=26.012 E(VDW )=73.983 E(ELEC)=112.768 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4540.745 E(kin)=5805.556 temperature=400.012 | | Etotal =-10346.301 grad(E)=31.910 E(BOND)=1989.969 E(ANGL)=1641.781 | | E(DIHE)=2263.599 E(IMPR)=319.307 E(VDW )=426.026 E(ELEC)=-17026.644 | | E(HARM)=0.000 E(CDIH)=15.431 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4562.190 E(kin)=5796.685 temperature=399.401 | | Etotal =-10358.875 grad(E)=31.688 E(BOND)=1983.813 E(ANGL)=1624.758 | | E(DIHE)=2259.555 E(IMPR)=319.077 E(VDW )=476.279 E(ELEC)=-17066.674 | | E(HARM)=0.000 E(CDIH)=14.821 E(NCS )=0.000 E(NOE )=29.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.406 E(kin)=39.447 temperature=2.718 | | Etotal =41.945 grad(E)=0.268 E(BOND)=33.932 E(ANGL)=30.703 | | E(DIHE)=3.607 E(IMPR)=15.200 E(VDW )=28.894 E(ELEC)=34.699 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=4.381 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4484.970 E(kin)=5820.536 temperature=401.044 | | Etotal =-10305.506 grad(E)=31.886 E(BOND)=2002.183 E(ANGL)=1626.547 | | E(DIHE)=2268.275 E(IMPR)=330.142 E(VDW )=445.411 E(ELEC)=-17024.039 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=29.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.946 E(kin)=49.191 temperature=3.389 | | Etotal =104.935 grad(E)=0.293 E(BOND)=38.659 E(ANGL)=35.337 | | E(DIHE)=11.634 E(IMPR)=24.618 E(VDW )=68.055 E(ELEC)=102.198 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=5.578 | | 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] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.03158 0.00042 0.07996 ang. mom. [amu A/ps] :-126471.04330 3051.11433 81284.96468 kin. ener. [Kcal/mol] : 2.15040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4837.694 E(kin)=5369.941 temperature=369.998 | | Etotal =-10207.634 grad(E)=31.769 E(BOND)=1953.354 E(ANGL)=1689.340 | | E(DIHE)=2263.599 E(IMPR)=447.030 E(VDW )=426.026 E(ELEC)=-17026.644 | | E(HARM)=0.000 E(CDIH)=15.431 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 | ------------------------------------------------------------------------------- NBONDS: found 630714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5224.981 E(kin)=5520.440 temperature=380.367 | | Etotal =-10745.420 grad(E)=30.290 E(BOND)=1856.785 E(ANGL)=1481.475 | | E(DIHE)=2277.790 E(IMPR)=285.383 E(VDW )=483.391 E(ELEC)=-17173.021 | | E(HARM)=0.000 E(CDIH)=18.726 E(NCS )=0.000 E(NOE )=24.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5095.792 E(kin)=5492.559 temperature=378.446 | | Etotal =-10588.350 grad(E)=30.556 E(BOND)=1882.556 E(ANGL)=1529.187 | | E(DIHE)=2269.060 E(IMPR)=332.660 E(VDW )=471.096 E(ELEC)=-17116.785 | | E(HARM)=0.000 E(CDIH)=16.216 E(NCS )=0.000 E(NOE )=27.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.336 E(kin)=50.312 temperature=3.467 | | Etotal =95.471 grad(E)=0.319 E(BOND)=31.662 E(ANGL)=35.310 | | E(DIHE)=6.622 E(IMPR)=31.116 E(VDW )=13.083 E(ELEC)=37.227 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5379.133 E(kin)=5410.284 temperature=372.777 | | Etotal =-10789.417 grad(E)=30.115 E(BOND)=1877.333 E(ANGL)=1496.339 | | E(DIHE)=2291.284 E(IMPR)=296.705 E(VDW )=513.642 E(ELEC)=-17302.704 | | E(HARM)=0.000 E(CDIH)=11.609 E(NCS )=0.000 E(NOE )=26.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5352.682 E(kin)=5457.724 temperature=376.046 | | Etotal =-10810.406 grad(E)=30.233 E(BOND)=1868.573 E(ANGL)=1490.330 | | E(DIHE)=2276.773 E(IMPR)=309.989 E(VDW )=527.349 E(ELEC)=-17323.498 | | E(HARM)=0.000 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=26.504 | | 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)=50.468 E(kin)=35.931 temperature=2.476 | | Etotal =45.981 grad(E)=0.185 E(BOND)=29.361 E(ANGL)=27.214 | | E(DIHE)=10.408 E(IMPR)=9.564 E(VDW )=32.677 E(ELEC)=61.399 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=3.158 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5224.237 E(kin)=5475.141 temperature=377.246 | | Etotal =-10699.378 grad(E)=30.394 E(BOND)=1875.564 E(ANGL)=1509.758 | | E(DIHE)=2272.917 E(IMPR)=321.324 E(VDW )=499.223 E(ELEC)=-17220.141 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=27.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.279 E(kin)=47.059 temperature=3.242 | | Etotal =133.946 grad(E)=0.307 E(BOND)=31.324 E(ANGL)=37.029 | | E(DIHE)=9.537 E(IMPR)=25.658 E(VDW )=37.557 E(ELEC)=115.154 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5464.988 E(kin)=5486.205 temperature=378.008 | | Etotal =-10951.193 grad(E)=30.166 E(BOND)=1865.046 E(ANGL)=1487.757 | | E(DIHE)=2259.231 E(IMPR)=291.572 E(VDW )=458.487 E(ELEC)=-17348.024 | | E(HARM)=0.000 E(CDIH)=14.341 E(NCS )=0.000 E(NOE )=20.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5384.226 E(kin)=5455.924 temperature=375.922 | | Etotal =-10840.150 grad(E)=30.188 E(BOND)=1865.774 E(ANGL)=1502.586 | | E(DIHE)=2281.312 E(IMPR)=305.851 E(VDW )=482.300 E(ELEC)=-17321.755 | | E(HARM)=0.000 E(CDIH)=15.221 E(NCS )=0.000 E(NOE )=28.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.689 E(kin)=32.063 temperature=2.209 | | Etotal =62.059 grad(E)=0.148 E(BOND)=28.430 E(ANGL)=28.341 | | E(DIHE)=8.539 E(IMPR)=8.846 E(VDW )=36.053 E(ELEC)=22.723 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=4.701 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5277.567 E(kin)=5468.735 temperature=376.805 | | Etotal =-10746.302 grad(E)=30.325 E(BOND)=1872.301 E(ANGL)=1507.367 | | E(DIHE)=2275.715 E(IMPR)=316.166 E(VDW )=493.582 E(ELEC)=-17254.013 | | E(HARM)=0.000 E(CDIH)=15.004 E(NCS )=0.000 E(NOE )=27.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.552 E(kin)=43.602 temperature=3.004 | | Etotal =132.848 grad(E)=0.282 E(BOND)=30.738 E(ANGL)=34.544 | | E(DIHE)=10.030 E(IMPR)=22.764 E(VDW )=37.912 E(ELEC)=106.334 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=3.901 | | 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 631392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5399.721 E(kin)=5410.190 temperature=372.771 | | Etotal =-10809.910 grad(E)=30.257 E(BOND)=1870.065 E(ANGL)=1509.617 | | E(DIHE)=2266.172 E(IMPR)=291.794 E(VDW )=540.853 E(ELEC)=-17334.819 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=27.668 | | 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)=-5407.625 E(kin)=5432.534 temperature=374.310 | | Etotal =-10840.159 grad(E)=30.149 E(BOND)=1864.517 E(ANGL)=1489.900 | | E(DIHE)=2266.937 E(IMPR)=303.424 E(VDW )=514.695 E(ELEC)=-17316.286 | | E(HARM)=0.000 E(CDIH)=11.020 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 50 steps ----------------------- | E(kin)+E(total)=43.032 E(kin)=36.930 temperature=2.545 | | Etotal =48.510 grad(E)=0.187 E(BOND)=34.082 E(ANGL)=30.625 | | E(DIHE)=7.472 E(IMPR)=8.809 E(VDW )=51.713 E(ELEC)=33.420 | | E(HARM)=0.000 E(CDIH)=3.258 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5310.081 E(kin)=5459.685 temperature=376.181 | | Etotal =-10769.766 grad(E)=30.281 E(BOND)=1870.355 E(ANGL)=1503.001 | | E(DIHE)=2273.521 E(IMPR)=312.981 E(VDW )=498.860 E(ELEC)=-17269.581 | | E(HARM)=0.000 E(CDIH)=14.008 E(NCS )=0.000 E(NOE )=27.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.645 E(kin)=44.861 temperature=3.091 | | Etotal =124.404 grad(E)=0.272 E(BOND)=31.787 E(ANGL)=34.448 | | E(DIHE)=10.191 E(IMPR)=20.940 E(VDW )=42.780 E(ELEC)=97.399 | | E(HARM)=0.000 E(CDIH)=3.992 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.03537 -0.00198 0.00632 ang. mom. [amu A/ps] : 260567.16092 31041.58808 45028.71159 kin. ener. [Kcal/mol] : 0.37669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5547.685 E(kin)=5136.070 temperature=353.883 | | Etotal =-10683.755 grad(E)=30.185 E(BOND)=1835.636 E(ANGL)=1553.483 | | E(DIHE)=2266.172 E(IMPR)=408.512 E(VDW )=540.853 E(ELEC)=-17334.819 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=27.668 | | 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 631927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6033.398 E(kin)=5113.848 temperature=352.352 | | Etotal =-11147.246 grad(E)=29.354 E(BOND)=1796.667 E(ANGL)=1415.536 | | E(DIHE)=2262.704 E(IMPR)=280.030 E(VDW )=451.351 E(ELEC)=-17393.285 | | E(HARM)=0.000 E(CDIH)=16.646 E(NCS )=0.000 E(NOE )=23.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5843.994 E(kin)=5139.162 temperature=354.097 | | Etotal =-10983.155 grad(E)=29.700 E(BOND)=1802.322 E(ANGL)=1461.689 | | E(DIHE)=2272.509 E(IMPR)=319.896 E(VDW )=513.429 E(ELEC)=-17394.919 | | E(HARM)=0.000 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=26.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.365 E(kin)=38.786 temperature=2.672 | | Etotal =118.549 grad(E)=0.296 E(BOND)=35.994 E(ANGL)=28.225 | | E(DIHE)=6.301 E(IMPR)=26.308 E(VDW )=32.425 E(ELEC)=41.253 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=3.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6178.432 E(kin)=5061.585 temperature=348.751 | | Etotal =-11240.017 grad(E)=29.302 E(BOND)=1806.606 E(ANGL)=1435.365 | | E(DIHE)=2271.268 E(IMPR)=281.826 E(VDW )=549.136 E(ELEC)=-17629.286 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=28.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6122.750 E(kin)=5096.028 temperature=351.125 | | Etotal =-11218.778 grad(E)=29.299 E(BOND)=1773.696 E(ANGL)=1417.528 | | E(DIHE)=2266.229 E(IMPR)=299.978 E(VDW )=506.225 E(ELEC)=-17524.955 | | E(HARM)=0.000 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=28.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.464 E(kin)=30.827 temperature=2.124 | | Etotal =54.415 grad(E)=0.146 E(BOND)=31.092 E(ANGL)=23.420 | | E(DIHE)=7.677 E(IMPR)=8.167 E(VDW )=45.660 E(ELEC)=96.464 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5983.372 E(kin)=5117.595 temperature=352.611 | | Etotal =-11100.967 grad(E)=29.499 E(BOND)=1788.009 E(ANGL)=1439.608 | | E(DIHE)=2269.369 E(IMPR)=309.937 E(VDW )=509.827 E(ELEC)=-17459.937 | | E(HARM)=0.000 E(CDIH)=14.803 E(NCS )=0.000 E(NOE )=27.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.284 E(kin)=41.139 temperature=2.835 | | Etotal =149.623 grad(E)=0.308 E(BOND)=36.551 E(ANGL)=34.061 | | E(DIHE)=7.693 E(IMPR)=21.877 E(VDW )=39.763 E(ELEC)=98.645 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6290.289 E(kin)=5081.524 temperature=350.125 | | Etotal =-11371.814 grad(E)=28.972 E(BOND)=1744.351 E(ANGL)=1393.422 | | E(DIHE)=2281.915 E(IMPR)=276.986 E(VDW )=577.611 E(ELEC)=-17685.932 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=27.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6260.349 E(kin)=5093.467 temperature=350.948 | | Etotal =-11353.816 grad(E)=29.110 E(BOND)=1765.951 E(ANGL)=1402.487 | | E(DIHE)=2266.850 E(IMPR)=293.065 E(VDW )=558.392 E(ELEC)=-17677.243 | | E(HARM)=0.000 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=25.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.460 E(kin)=30.748 temperature=2.119 | | Etotal =32.754 grad(E)=0.131 E(BOND)=28.804 E(ANGL)=27.560 | | E(DIHE)=6.608 E(IMPR)=13.504 E(VDW )=27.796 E(ELEC)=31.139 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6075.698 E(kin)=5109.552 temperature=352.056 | | Etotal =-11185.250 grad(E)=29.370 E(BOND)=1780.656 E(ANGL)=1427.235 | | E(DIHE)=2268.529 E(IMPR)=304.313 E(VDW )=526.015 E(ELEC)=-17532.372 | | E(HARM)=0.000 E(CDIH)=13.670 E(NCS )=0.000 E(NOE )=26.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.149 E(kin)=39.659 temperature=2.733 | | Etotal =171.725 grad(E)=0.320 E(BOND)=35.712 E(ANGL)=36.508 | | E(DIHE)=7.444 E(IMPR)=21.050 E(VDW )=42.845 E(ELEC)=131.546 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=4.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6215.411 E(kin)=5080.724 temperature=350.070 | | Etotal =-11296.135 grad(E)=29.199 E(BOND)=1756.875 E(ANGL)=1427.393 | | E(DIHE)=2262.060 E(IMPR)=324.370 E(VDW )=565.681 E(ELEC)=-17678.121 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=28.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6246.488 E(kin)=5071.117 temperature=349.408 | | Etotal =-11317.605 grad(E)=29.132 E(BOND)=1757.665 E(ANGL)=1415.451 | | E(DIHE)=2263.156 E(IMPR)=300.839 E(VDW )=558.406 E(ELEC)=-17650.239 | | E(HARM)=0.000 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=24.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.398 E(kin)=25.787 temperature=1.777 | | Etotal =28.335 grad(E)=0.119 E(BOND)=34.142 E(ANGL)=25.737 | | E(DIHE)=5.615 E(IMPR)=11.484 E(VDW )=14.870 E(ELEC)=26.537 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=4.059 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6118.395 E(kin)=5099.943 temperature=351.394 | | Etotal =-11218.339 grad(E)=29.310 E(BOND)=1774.908 E(ANGL)=1424.289 | | E(DIHE)=2267.186 E(IMPR)=303.445 E(VDW )=534.113 E(ELEC)=-17561.839 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=26.238 | | 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)=183.967 E(kin)=40.285 temperature=2.776 | | Etotal =160.008 grad(E)=0.302 E(BOND)=36.702 E(ANGL)=34.515 | | E(DIHE)=7.407 E(IMPR)=19.172 E(VDW )=40.358 E(ELEC)=125.535 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=4.220 | | 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] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.04093 0.02373 -0.06527 ang. mom. [amu A/ps] : 16896.23572 82652.58709-140765.75902 kin. ener. [Kcal/mol] : 1.89047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6471.751 E(kin)=4683.181 temperature=322.679 | | Etotal =-11154.932 grad(E)=29.259 E(BOND)=1726.215 E(ANGL)=1469.507 | | E(DIHE)=2262.060 E(IMPR)=454.117 E(VDW )=565.681 E(ELEC)=-17678.121 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=28.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6923.011 E(kin)=4767.709 temperature=328.503 | | Etotal =-11690.719 grad(E)=27.798 E(BOND)=1663.132 E(ANGL)=1331.375 | | E(DIHE)=2271.004 E(IMPR)=285.751 E(VDW )=577.204 E(ELEC)=-17859.200 | | E(HARM)=0.000 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=30.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6746.538 E(kin)=4773.172 temperature=328.879 | | Etotal =-11519.710 grad(E)=28.304 E(BOND)=1690.913 E(ANGL)=1340.899 | | E(DIHE)=2254.224 E(IMPR)=332.968 E(VDW )=568.272 E(ELEC)=-17751.251 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=32.415 | | 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 50 steps ----------------------- | E(kin)+E(total)=137.325 E(kin)=47.824 temperature=3.295 | | Etotal =122.591 grad(E)=0.383 E(BOND)=39.427 E(ANGL)=29.300 | | E(DIHE)=8.217 E(IMPR)=38.304 E(VDW )=18.484 E(ELEC)=42.664 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=1.491 | | 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 634371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7098.050 E(kin)=4756.197 temperature=327.710 | | Etotal =-11854.247 grad(E)=27.671 E(BOND)=1697.601 E(ANGL)=1276.278 | | E(DIHE)=2258.169 E(IMPR)=308.884 E(VDW )=588.514 E(ELEC)=-18026.030 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=30.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6999.355 E(kin)=4737.902 temperature=326.449 | | Etotal =-11737.257 grad(E)=27.974 E(BOND)=1673.756 E(ANGL)=1294.631 | | E(DIHE)=2261.231 E(IMPR)=311.282 E(VDW )=595.752 E(ELEC)=-17915.013 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=28.648 | | 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)=53.116 E(kin)=35.580 temperature=2.452 | | Etotal =67.408 grad(E)=0.243 E(BOND)=35.200 E(ANGL)=28.011 | | E(DIHE)=8.991 E(IMPR)=11.046 E(VDW )=17.174 E(ELEC)=40.325 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=3.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6872.946 E(kin)=4755.537 temperature=327.664 | | Etotal =-11628.483 grad(E)=28.139 E(BOND)=1682.334 E(ANGL)=1317.765 | | E(DIHE)=2257.728 E(IMPR)=322.125 E(VDW )=582.012 E(ELEC)=-17833.132 | | E(HARM)=0.000 E(CDIH)=12.153 E(NCS )=0.000 E(NOE )=30.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.764 E(kin)=45.689 temperature=3.148 | | Etotal =147.030 grad(E)=0.361 E(BOND)=38.345 E(ANGL)=36.834 | | E(DIHE)=9.298 E(IMPR)=30.202 E(VDW )=22.518 E(ELEC)=91.802 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7081.995 E(kin)=4673.317 temperature=321.999 | | Etotal =-11755.312 grad(E)=28.081 E(BOND)=1669.127 E(ANGL)=1307.175 | | E(DIHE)=2259.004 E(IMPR)=331.886 E(VDW )=688.113 E(ELEC)=-18047.849 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=26.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7096.216 E(kin)=4713.642 temperature=324.778 | | Etotal =-11809.858 grad(E)=27.856 E(BOND)=1659.579 E(ANGL)=1303.788 | | E(DIHE)=2255.091 E(IMPR)=305.007 E(VDW )=672.666 E(ELEC)=-18053.353 | | E(HARM)=0.000 E(CDIH)=15.690 E(NCS )=0.000 E(NOE )=31.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.400 E(kin)=26.053 temperature=1.795 | | Etotal =29.126 grad(E)=0.190 E(BOND)=31.024 E(ANGL)=20.447 | | E(DIHE)=7.467 E(IMPR)=11.236 E(VDW )=42.747 E(ELEC)=44.540 | | E(HARM)=0.000 E(CDIH)=3.256 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6947.370 E(kin)=4741.572 temperature=326.702 | | Etotal =-11688.942 grad(E)=28.045 E(BOND)=1674.749 E(ANGL)=1313.106 | | E(DIHE)=2256.849 E(IMPR)=316.419 E(VDW )=612.230 E(ELEC)=-17906.539 | | E(HARM)=0.000 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=30.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.370 E(kin)=44.810 temperature=3.088 | | Etotal =148.341 grad(E)=0.342 E(BOND)=37.632 E(ANGL)=32.973 | | E(DIHE)=8.818 E(IMPR)=26.745 E(VDW )=52.663 E(ELEC)=130.602 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=3.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7192.089 E(kin)=4655.314 temperature=320.759 | | Etotal =-11847.403 grad(E)=27.857 E(BOND)=1693.723 E(ANGL)=1281.410 | | E(DIHE)=2264.031 E(IMPR)=303.728 E(VDW )=754.921 E(ELEC)=-18189.788 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=30.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7089.054 E(kin)=4730.164 temperature=325.916 | | Etotal =-11819.218 grad(E)=27.849 E(BOND)=1671.215 E(ANGL)=1313.930 | | E(DIHE)=2258.519 E(IMPR)=302.417 E(VDW )=726.868 E(ELEC)=-18131.694 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=28.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.096 E(kin)=39.054 temperature=2.691 | | Etotal =65.130 grad(E)=0.258 E(BOND)=36.537 E(ANGL)=29.989 | | E(DIHE)=4.806 E(IMPR)=10.002 E(VDW )=20.316 E(ELEC)=56.178 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=6.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6982.791 E(kin)=4738.720 temperature=326.505 | | Etotal =-11721.511 grad(E)=27.996 E(BOND)=1673.866 E(ANGL)=1313.312 | | E(DIHE)=2257.266 E(IMPR)=312.918 E(VDW )=640.889 E(ELEC)=-17962.828 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=30.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.306 E(kin)=43.723 temperature=3.013 | | Etotal =144.037 grad(E)=0.334 E(BOND)=37.392 E(ANGL)=32.255 | | E(DIHE)=8.039 E(IMPR)=24.459 E(VDW )=68.171 E(ELEC)=151.944 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.03163 -0.07066 0.03386 ang. mom. [amu A/ps] : 24393.65278 26567.54842 -50652.20149 kin. ener. [Kcal/mol] : 2.07723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7286.839 E(kin)=4428.660 temperature=305.142 | | Etotal =-11715.500 grad(E)=28.062 E(BOND)=1666.677 E(ANGL)=1321.875 | | E(DIHE)=2264.031 E(IMPR)=422.212 E(VDW )=754.921 E(ELEC)=-18189.788 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=30.757 | | 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 639672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7815.229 E(kin)=4394.817 temperature=302.810 | | Etotal =-12210.046 grad(E)=27.234 E(BOND)=1659.091 E(ANGL)=1212.888 | | E(DIHE)=2261.921 E(IMPR)=286.641 E(VDW )=685.236 E(ELEC)=-18358.825 | | E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=29.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7635.342 E(kin)=4418.243 temperature=304.424 | | Etotal =-12053.586 grad(E)=27.427 E(BOND)=1635.686 E(ANGL)=1277.037 | | E(DIHE)=2259.666 E(IMPR)=307.024 E(VDW )=695.148 E(ELEC)=-18269.375 | | E(HARM)=0.000 E(CDIH)=12.833 E(NCS )=0.000 E(NOE )=28.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.407 E(kin)=46.627 temperature=3.213 | | Etotal =124.056 grad(E)=0.285 E(BOND)=38.031 E(ANGL)=25.130 | | E(DIHE)=7.832 E(IMPR)=25.798 E(VDW )=22.129 E(ELEC)=51.848 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=4.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7918.242 E(kin)=4351.336 temperature=299.814 | | Etotal =-12269.578 grad(E)=26.872 E(BOND)=1615.335 E(ANGL)=1237.969 | | E(DIHE)=2251.788 E(IMPR)=274.573 E(VDW )=763.215 E(ELEC)=-18458.492 | | E(HARM)=0.000 E(CDIH)=17.422 E(NCS )=0.000 E(NOE )=28.611 | | 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)=-7870.748 E(kin)=4365.143 temperature=300.765 | | Etotal =-12235.891 grad(E)=27.070 E(BOND)=1603.360 E(ANGL)=1229.530 | | E(DIHE)=2257.755 E(IMPR)=291.945 E(VDW )=728.728 E(ELEC)=-18391.993 | | E(HARM)=0.000 E(CDIH)=14.279 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)=35.659 E(kin)=37.128 temperature=2.558 | | Etotal =47.648 grad(E)=0.151 E(BOND)=39.580 E(ANGL)=25.450 | | E(DIHE)=9.197 E(IMPR)=11.329 E(VDW )=24.455 E(ELEC)=38.064 | | E(HARM)=0.000 E(CDIH)=2.917 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)=-7753.045 E(kin)=4391.693 temperature=302.595 | | Etotal =-12144.739 grad(E)=27.249 E(BOND)=1619.523 E(ANGL)=1253.284 | | E(DIHE)=2258.710 E(IMPR)=299.485 E(VDW )=711.938 E(ELEC)=-18330.684 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=29.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.467 E(kin)=49.811 temperature=3.432 | | Etotal =130.916 grad(E)=0.289 E(BOND)=42.044 E(ANGL)=34.696 | | E(DIHE)=8.595 E(IMPR)=21.302 E(VDW )=28.737 E(ELEC)=76.337 | | E(HARM)=0.000 E(CDIH)=2.522 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 | ------------------------------------------------------------------------------- NBONDS: found 639476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7867.615 E(kin)=4384.399 temperature=302.092 | | Etotal =-12252.014 grad(E)=27.240 E(BOND)=1629.821 E(ANGL)=1193.472 | | E(DIHE)=2269.899 E(IMPR)=287.393 E(VDW )=694.258 E(ELEC)=-18378.457 | | E(HARM)=0.000 E(CDIH)=14.698 E(NCS )=0.000 E(NOE )=36.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7894.232 E(kin)=4349.258 temperature=299.671 | | Etotal =-12243.490 grad(E)=27.063 E(BOND)=1608.074 E(ANGL)=1212.694 | | E(DIHE)=2257.321 E(IMPR)=282.174 E(VDW )=775.859 E(ELEC)=-18422.069 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=29.496 | | 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)=13.285 E(kin)=27.635 temperature=1.904 | | Etotal =29.363 grad(E)=0.207 E(BOND)=34.792 E(ANGL)=22.725 | | E(DIHE)=7.765 E(IMPR)=10.263 E(VDW )=23.485 E(ELEC)=35.406 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7800.108 E(kin)=4377.548 temperature=301.620 | | Etotal =-12177.656 grad(E)=27.187 E(BOND)=1615.706 E(ANGL)=1239.754 | | E(DIHE)=2258.247 E(IMPR)=293.714 E(VDW )=733.245 E(ELEC)=-18361.146 | | E(HARM)=0.000 E(CDIH)=13.358 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.341 E(kin)=48.050 temperature=3.311 | | Etotal =117.815 grad(E)=0.279 E(BOND)=40.139 E(ANGL)=36.617 | | E(DIHE)=8.353 E(IMPR)=20.105 E(VDW )=40.526 E(ELEC)=78.477 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8029.259 E(kin)=4353.920 temperature=299.992 | | Etotal =-12383.179 grad(E)=26.892 E(BOND)=1621.276 E(ANGL)=1230.313 | | E(DIHE)=2253.509 E(IMPR)=271.960 E(VDW )=699.350 E(ELEC)=-18499.617 | | E(HARM)=0.000 E(CDIH)=11.658 E(NCS )=0.000 E(NOE )=28.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7971.656 E(kin)=4373.695 temperature=301.355 | | Etotal =-12345.351 grad(E)=26.903 E(BOND)=1589.178 E(ANGL)=1212.720 | | E(DIHE)=2249.929 E(IMPR)=295.282 E(VDW )=708.313 E(ELEC)=-18448.705 | | E(HARM)=0.000 E(CDIH)=14.981 E(NCS )=0.000 E(NOE )=32.952 | | 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)=50.119 E(kin)=31.269 temperature=2.154 | | Etotal =50.513 grad(E)=0.191 E(BOND)=28.788 E(ANGL)=22.393 | | E(DIHE)=7.484 E(IMPR)=11.068 E(VDW )=31.719 E(ELEC)=59.828 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=3.966 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7842.995 E(kin)=4376.585 temperature=301.554 | | Etotal =-12219.579 grad(E)=27.116 E(BOND)=1609.074 E(ANGL)=1232.996 | | E(DIHE)=2256.167 E(IMPR)=294.106 E(VDW )=727.012 E(ELEC)=-18383.036 | | E(HARM)=0.000 E(CDIH)=13.764 E(NCS )=0.000 E(NOE )=30.337 | | 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)=151.238 E(kin)=44.484 temperature=3.065 | | Etotal =127.754 grad(E)=0.287 E(BOND)=39.338 E(ANGL)=35.609 | | E(DIHE)=8.906 E(IMPR)=18.283 E(VDW )=39.998 E(ELEC)=83.375 | | E(HARM)=0.000 E(CDIH)=3.166 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] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.02831 0.02812 -0.01272 ang. mom. [amu A/ps] : 99965.33835 165335.95983 -22952.72116 kin. ener. [Kcal/mol] : 0.51032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8260.147 E(kin)=4020.660 temperature=277.030 | | Etotal =-12280.808 grad(E)=27.179 E(BOND)=1594.595 E(ANGL)=1269.312 | | E(DIHE)=2253.509 E(IMPR)=362.013 E(VDW )=699.350 E(ELEC)=-18499.617 | | E(HARM)=0.000 E(CDIH)=11.658 E(NCS )=0.000 E(NOE )=28.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8656.801 E(kin)=4015.855 temperature=276.699 | | Etotal =-12672.656 grad(E)=26.358 E(BOND)=1587.413 E(ANGL)=1124.337 | | E(DIHE)=2261.881 E(IMPR)=281.909 E(VDW )=755.487 E(ELEC)=-18730.299 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=36.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8526.066 E(kin)=4039.657 temperature=278.339 | | Etotal =-12565.724 grad(E)=26.568 E(BOND)=1551.369 E(ANGL)=1160.630 | | E(DIHE)=2246.153 E(IMPR)=285.331 E(VDW )=733.708 E(ELEC)=-18588.658 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=34.502 | | 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)=116.530 E(kin)=40.992 temperature=2.824 | | Etotal =90.502 grad(E)=0.229 E(BOND)=41.572 E(ANGL)=24.504 | | E(DIHE)=9.264 E(IMPR)=17.393 E(VDW )=13.422 E(ELEC)=60.788 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=4.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8791.621 E(kin)=4027.139 temperature=277.476 | | Etotal =-12818.761 grad(E)=25.900 E(BOND)=1547.521 E(ANGL)=1113.892 | | E(DIHE)=2247.469 E(IMPR)=276.983 E(VDW )=798.734 E(ELEC)=-18859.865 | | E(HARM)=0.000 E(CDIH)=16.949 E(NCS )=0.000 E(NOE )=39.556 | | 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)=-8740.996 E(kin)=4007.740 temperature=276.140 | | Etotal =-12748.736 grad(E)=26.230 E(BOND)=1529.240 E(ANGL)=1137.448 | | E(DIHE)=2247.655 E(IMPR)=270.254 E(VDW )=768.962 E(ELEC)=-18747.432 | | E(HARM)=0.000 E(CDIH)=12.876 E(NCS )=0.000 E(NOE )=32.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.482 E(kin)=20.472 temperature=1.411 | | Etotal =31.238 grad(E)=0.147 E(BOND)=34.643 E(ANGL)=21.009 | | E(DIHE)=7.150 E(IMPR)=11.729 E(VDW )=24.134 E(ELEC)=46.934 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=4.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8633.531 E(kin)=4023.699 temperature=277.239 | | Etotal =-12657.230 grad(E)=26.399 E(BOND)=1540.305 E(ANGL)=1149.039 | | E(DIHE)=2246.904 E(IMPR)=277.793 E(VDW )=751.335 E(ELEC)=-18668.045 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=33.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.353 E(kin)=36.116 temperature=2.488 | | Etotal =113.827 grad(E)=0.256 E(BOND)=39.832 E(ANGL)=25.598 | | E(DIHE)=8.309 E(IMPR)=16.640 E(VDW )=26.306 E(ELEC)=96.184 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8889.984 E(kin)=3977.455 temperature=274.053 | | Etotal =-12867.438 grad(E)=26.141 E(BOND)=1539.786 E(ANGL)=1139.205 | | E(DIHE)=2256.984 E(IMPR)=263.361 E(VDW )=790.414 E(ELEC)=-18898.389 | | E(HARM)=0.000 E(CDIH)=10.227 E(NCS )=0.000 E(NOE )=30.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8837.267 E(kin)=4002.529 temperature=275.781 | | Etotal =-12839.795 grad(E)=26.058 E(BOND)=1517.912 E(ANGL)=1140.895 | | E(DIHE)=2247.498 E(IMPR)=271.448 E(VDW )=819.003 E(ELEC)=-18879.880 | | E(HARM)=0.000 E(CDIH)=12.486 E(NCS )=0.000 E(NOE )=30.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.856 E(kin)=16.497 temperature=1.137 | | Etotal =36.157 grad(E)=0.131 E(BOND)=32.737 E(ANGL)=13.922 | | E(DIHE)=4.761 E(IMPR)=9.616 E(VDW )=13.508 E(ELEC)=41.086 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8701.443 E(kin)=4016.642 temperature=276.753 | | Etotal =-12718.085 grad(E)=26.285 E(BOND)=1532.840 E(ANGL)=1146.324 | | E(DIHE)=2247.102 E(IMPR)=275.678 E(VDW )=773.891 E(ELEC)=-18738.657 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=32.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.723 E(kin)=32.556 temperature=2.243 | | Etotal =128.375 grad(E)=0.274 E(BOND)=39.069 E(ANGL)=22.720 | | E(DIHE)=7.325 E(IMPR)=14.978 E(VDW )=39.239 E(ELEC)=129.237 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8868.167 E(kin)=4019.542 temperature=276.953 | | Etotal =-12887.709 grad(E)=25.952 E(BOND)=1541.299 E(ANGL)=1072.238 | | E(DIHE)=2269.303 E(IMPR)=268.728 E(VDW )=832.071 E(ELEC)=-18913.661 | | E(HARM)=0.000 E(CDIH)=10.794 E(NCS )=0.000 E(NOE )=31.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8872.722 E(kin)=3989.090 temperature=274.855 | | Etotal =-12861.812 grad(E)=26.019 E(BOND)=1512.799 E(ANGL)=1126.390 | | E(DIHE)=2259.357 E(IMPR)=276.070 E(VDW )=810.897 E(ELEC)=-18889.659 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=29.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.533 E(kin)=19.436 temperature=1.339 | | Etotal =19.908 grad(E)=0.132 E(BOND)=33.633 E(ANGL)=22.916 | | E(DIHE)=7.559 E(IMPR)=11.364 E(VDW )=22.811 E(ELEC)=37.214 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=2.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8744.263 E(kin)=4009.754 temperature=276.278 | | Etotal =-12754.017 grad(E)=26.219 E(BOND)=1527.830 E(ANGL)=1141.341 | | E(DIHE)=2250.165 E(IMPR)=275.776 E(VDW )=783.142 E(ELEC)=-18776.407 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=31.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.719 E(kin)=32.120 temperature=2.213 | | Etotal =127.799 grad(E)=0.272 E(BOND)=38.767 E(ANGL)=24.350 | | E(DIHE)=9.093 E(IMPR)=14.163 E(VDW )=39.264 E(ELEC)=130.951 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=4.809 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.02578 -0.00126 -0.02109 ang. mom. [amu A/ps] : 190538.02432 211331.34459 109755.23089 kin. ener. [Kcal/mol] : 0.32314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9206.159 E(kin)=3585.243 temperature=247.029 | | Etotal =-12791.402 grad(E)=26.507 E(BOND)=1517.222 E(ANGL)=1106.473 | | E(DIHE)=2269.303 E(IMPR)=354.877 E(VDW )=832.071 E(ELEC)=-18913.661 | | E(HARM)=0.000 E(CDIH)=10.794 E(NCS )=0.000 E(NOE )=31.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9516.522 E(kin)=3647.815 temperature=251.340 | | Etotal =-13164.336 grad(E)=25.316 E(BOND)=1470.789 E(ANGL)=1089.866 | | E(DIHE)=2254.853 E(IMPR)=253.711 E(VDW )=835.338 E(ELEC)=-19115.284 | | E(HARM)=0.000 E(CDIH)=13.967 E(NCS )=0.000 E(NOE )=32.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9419.992 E(kin)=3666.890 temperature=252.655 | | Etotal =-13086.882 grad(E)=25.411 E(BOND)=1462.242 E(ANGL)=1064.544 | | E(DIHE)=2266.605 E(IMPR)=267.316 E(VDW )=822.768 E(ELEC)=-19011.151 | | E(HARM)=0.000 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=29.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.511 E(kin)=34.625 temperature=2.386 | | Etotal =84.221 grad(E)=0.236 E(BOND)=39.067 E(ANGL)=23.971 | | E(DIHE)=7.345 E(IMPR)=17.421 E(VDW )=15.412 E(ELEC)=56.350 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=1.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9685.970 E(kin)=3631.156 temperature=250.193 | | Etotal =-13317.126 grad(E)=24.864 E(BOND)=1466.157 E(ANGL)=1035.277 | | E(DIHE)=2262.694 E(IMPR)=260.021 E(VDW )=934.287 E(ELEC)=-19313.653 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=28.039 | | 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)=-9599.911 E(kin)=3648.525 temperature=251.389 | | Etotal =-13248.436 grad(E)=25.082 E(BOND)=1445.569 E(ANGL)=1038.442 | | E(DIHE)=2254.991 E(IMPR)=252.692 E(VDW )=885.922 E(ELEC)=-19164.665 | | E(HARM)=0.000 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=28.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.460 E(kin)=24.161 temperature=1.665 | | Etotal =65.213 grad(E)=0.153 E(BOND)=31.766 E(ANGL)=26.556 | | E(DIHE)=4.649 E(IMPR)=9.135 E(VDW )=36.819 E(ELEC)=79.182 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=4.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9509.952 E(kin)=3657.708 temperature=252.022 | | Etotal =-13167.659 grad(E)=25.247 E(BOND)=1453.906 E(ANGL)=1051.493 | | E(DIHE)=2260.798 E(IMPR)=260.004 E(VDW )=854.345 E(ELEC)=-19087.908 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=28.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.268 E(kin)=31.235 temperature=2.152 | | Etotal =110.444 grad(E)=0.258 E(BOND)=36.567 E(ANGL)=28.465 | | E(DIHE)=8.456 E(IMPR)=15.714 E(VDW )=42.352 E(ELEC)=103.025 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=3.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9762.124 E(kin)=3609.129 temperature=248.675 | | Etotal =-13371.252 grad(E)=24.818 E(BOND)=1465.844 E(ANGL)=1023.687 | | E(DIHE)=2248.055 E(IMPR)=234.059 E(VDW )=900.935 E(ELEC)=-19297.311 | | E(HARM)=0.000 E(CDIH)=10.401 E(NCS )=0.000 E(NOE )=43.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9707.721 E(kin)=3637.354 temperature=250.620 | | Etotal =-13345.076 grad(E)=24.919 E(BOND)=1426.612 E(ANGL)=1034.964 | | E(DIHE)=2254.282 E(IMPR)=245.283 E(VDW )=949.590 E(ELEC)=-19301.059 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=34.186 | | 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)=30.583 E(kin)=27.968 temperature=1.927 | | Etotal =42.293 grad(E)=0.151 E(BOND)=37.726 E(ANGL)=17.524 | | E(DIHE)=6.897 E(IMPR)=9.276 E(VDW )=28.921 E(ELEC)=38.555 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=6.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9575.875 E(kin)=3650.923 temperature=251.554 | | Etotal =-13226.798 grad(E)=25.138 E(BOND)=1444.808 E(ANGL)=1045.983 | | E(DIHE)=2258.626 E(IMPR)=255.097 E(VDW )=886.093 E(ELEC)=-19158.959 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=30.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.919 E(kin)=31.673 temperature=2.182 | | Etotal =125.391 grad(E)=0.276 E(BOND)=39.133 E(ANGL)=26.518 | | E(DIHE)=8.542 E(IMPR)=15.539 E(VDW )=59.081 E(ELEC)=132.921 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=5.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9771.908 E(kin)=3587.226 temperature=247.166 | | Etotal =-13359.134 grad(E)=25.229 E(BOND)=1530.488 E(ANGL)=1043.879 | | E(DIHE)=2257.467 E(IMPR)=242.779 E(VDW )=953.056 E(ELEC)=-19438.516 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=37.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9751.463 E(kin)=3629.510 temperature=250.079 | | Etotal =-13380.973 grad(E)=24.848 E(BOND)=1433.202 E(ANGL)=1021.573 | | E(DIHE)=2245.858 E(IMPR)=251.382 E(VDW )=951.501 E(ELEC)=-19329.391 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=34.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.826 E(kin)=22.152 temperature=1.526 | | Etotal =24.357 grad(E)=0.158 E(BOND)=42.183 E(ANGL)=12.793 | | E(DIHE)=6.813 E(IMPR)=9.731 E(VDW )=33.791 E(ELEC)=64.386 | | E(HARM)=0.000 E(CDIH)=1.943 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9619.772 E(kin)=3645.570 temperature=251.186 | | Etotal =-13265.342 grad(E)=25.065 E(BOND)=1441.906 E(ANGL)=1039.881 | | E(DIHE)=2255.434 E(IMPR)=254.168 E(VDW )=902.445 E(ELEC)=-19201.567 | | E(HARM)=0.000 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=31.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.442 E(kin)=31.001 temperature=2.136 | | Etotal =128.052 grad(E)=0.281 E(BOND)=40.233 E(ANGL)=26.078 | | E(DIHE)=9.843 E(IMPR)=14.400 E(VDW )=60.873 E(ELEC)=140.477 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=5.141 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.04744 0.02612 0.01354 ang. mom. [amu A/ps] : -694.93646 -18705.78466 38358.53784 kin. ener. [Kcal/mol] : 0.90663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9959.448 E(kin)=3311.954 temperature=228.199 | | Etotal =-13271.402 grad(E)=26.064 E(BOND)=1507.928 E(ANGL)=1078.417 | | E(DIHE)=2257.467 E(IMPR)=318.533 E(VDW )=953.056 E(ELEC)=-19438.516 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=37.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10429.995 E(kin)=3282.206 temperature=226.149 | | Etotal =-13712.200 grad(E)=24.710 E(BOND)=1433.315 E(ANGL)=947.459 | | E(DIHE)=2258.701 E(IMPR)=235.447 E(VDW )=913.877 E(ELEC)=-19543.759 | | E(HARM)=0.000 E(CDIH)=9.466 E(NCS )=0.000 E(NOE )=33.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10279.526 E(kin)=3322.352 temperature=228.915 | | Etotal =-13601.878 grad(E)=24.714 E(BOND)=1381.650 E(ANGL)=960.601 | | E(DIHE)=2259.561 E(IMPR)=256.140 E(VDW )=946.249 E(ELEC)=-19451.355 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=35.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.321 E(kin)=41.925 temperature=2.889 | | Etotal =98.657 grad(E)=0.342 E(BOND)=40.585 E(ANGL)=34.459 | | E(DIHE)=5.065 E(IMPR)=12.400 E(VDW )=24.877 E(ELEC)=65.191 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=5.790 | | 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 648569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10530.794 E(kin)=3303.293 temperature=227.602 | | Etotal =-13834.087 grad(E)=24.041 E(BOND)=1362.890 E(ANGL)=912.676 | | E(DIHE)=2248.989 E(IMPR)=250.049 E(VDW )=1036.132 E(ELEC)=-19692.844 | | E(HARM)=0.000 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=33.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10474.822 E(kin)=3277.565 temperature=225.829 | | Etotal =-13752.387 grad(E)=24.367 E(BOND)=1355.640 E(ANGL)=950.368 | | E(DIHE)=2253.937 E(IMPR)=244.455 E(VDW )=971.372 E(ELEC)=-19570.565 | | E(HARM)=0.000 E(CDIH)=10.412 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 50 steps ----------------------- | E(kin)+E(total)=20.271 E(kin)=29.061 temperature=2.002 | | Etotal =38.322 grad(E)=0.293 E(BOND)=34.382 E(ANGL)=20.414 | | E(DIHE)=4.983 E(IMPR)=9.233 E(VDW )=34.879 E(ELEC)=60.598 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=2.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10377.174 E(kin)=3299.958 temperature=227.372 | | Etotal =-13677.132 grad(E)=24.540 E(BOND)=1368.645 E(ANGL)=955.484 | | E(DIHE)=2256.749 E(IMPR)=250.297 E(VDW )=958.810 E(ELEC)=-19510.960 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=33.540 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.996 E(kin)=42.457 temperature=2.925 | | Etotal =106.132 grad(E)=0.362 E(BOND)=39.796 E(ANGL)=28.780 | | E(DIHE)=5.758 E(IMPR)=12.395 E(VDW )=32.795 E(ELEC)=86.682 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10542.677 E(kin)=3301.074 temperature=227.449 | | Etotal =-13843.751 grad(E)=23.919 E(BOND)=1334.477 E(ANGL)=928.543 | | E(DIHE)=2243.761 E(IMPR)=236.659 E(VDW )=944.292 E(ELEC)=-19572.635 | | E(HARM)=0.000 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=28.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10549.981 E(kin)=3266.614 temperature=225.075 | | Etotal =-13816.595 grad(E)=24.185 E(BOND)=1347.369 E(ANGL)=932.841 | | E(DIHE)=2248.344 E(IMPR)=244.210 E(VDW )=1002.823 E(ELEC)=-19631.748 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=29.733 | | 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)=12.864 E(kin)=21.277 temperature=1.466 | | Etotal =23.381 grad(E)=0.209 E(BOND)=30.239 E(ANGL)=16.730 | | E(DIHE)=3.334 E(IMPR)=9.839 E(VDW )=29.228 E(ELEC)=39.057 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=2.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10434.776 E(kin)=3288.843 temperature=226.607 | | Etotal =-13723.620 grad(E)=24.422 E(BOND)=1361.553 E(ANGL)=947.936 | | E(DIHE)=2253.947 E(IMPR)=248.268 E(VDW )=973.481 E(ELEC)=-19551.223 | | E(HARM)=0.000 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=32.271 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.917 E(kin)=39.996 temperature=2.756 | | Etotal =109.608 grad(E)=0.361 E(BOND)=38.226 E(ANGL)=27.558 | | E(DIHE)=6.442 E(IMPR)=11.955 E(VDW )=37.845 E(ELEC)=93.594 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=4.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10552.285 E(kin)=3266.378 temperature=225.059 | | Etotal =-13818.663 grad(E)=24.177 E(BOND)=1370.487 E(ANGL)=938.434 | | E(DIHE)=2254.419 E(IMPR)=239.375 E(VDW )=981.556 E(ELEC)=-19648.666 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=32.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10571.174 E(kin)=3266.330 temperature=225.055 | | Etotal =-13837.505 grad(E)=24.168 E(BOND)=1350.922 E(ANGL)=929.681 | | E(DIHE)=2252.092 E(IMPR)=241.665 E(VDW )=958.394 E(ELEC)=-19610.685 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.975 E(kin)=27.175 temperature=1.872 | | Etotal =32.178 grad(E)=0.176 E(BOND)=39.469 E(ANGL)=19.476 | | E(DIHE)=6.016 E(IMPR)=13.575 E(VDW )=29.437 E(ELEC)=43.157 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=2.607 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10468.876 E(kin)=3283.215 temperature=226.219 | | Etotal =-13752.091 grad(E)=24.358 E(BOND)=1358.895 E(ANGL)=943.373 | | E(DIHE)=2253.484 E(IMPR)=246.617 E(VDW )=969.710 E(ELEC)=-19566.088 | | E(HARM)=0.000 E(CDIH)=10.257 E(NCS )=0.000 E(NOE )=31.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.697 E(kin)=38.463 temperature=2.650 | | Etotal =108.171 grad(E)=0.343 E(BOND)=38.814 E(ANGL)=26.961 | | E(DIHE)=6.389 E(IMPR)=12.706 E(VDW )=36.517 E(ELEC)=87.741 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.01532 -0.05922 0.01448 ang. mom. [amu A/ps] : 95615.78013 -68797.31454-114368.26475 kin. ener. [Kcal/mol] : 1.14945 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10855.676 E(kin)=2934.023 temperature=202.159 | | Etotal =-13789.700 grad(E)=24.358 E(BOND)=1349.371 E(ANGL)=971.720 | | E(DIHE)=2254.419 E(IMPR)=256.169 E(VDW )=981.556 E(ELEC)=-19648.666 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=32.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11340.644 E(kin)=2889.664 temperature=199.103 | | Etotal =-14230.309 grad(E)=23.223 E(BOND)=1262.420 E(ANGL)=875.599 | | E(DIHE)=2242.492 E(IMPR)=241.552 E(VDW )=1016.681 E(ELEC)=-19910.085 | | E(HARM)=0.000 E(CDIH)=14.769 E(NCS )=0.000 E(NOE )=26.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11164.149 E(kin)=2960.958 temperature=204.015 | | Etotal =-14125.107 grad(E)=23.311 E(BOND)=1274.258 E(ANGL)=884.689 | | E(DIHE)=2256.280 E(IMPR)=229.050 E(VDW )=953.101 E(ELEC)=-19762.286 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=29.432 | | 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)=149.538 E(kin)=35.925 temperature=2.475 | | Etotal =123.652 grad(E)=0.333 E(BOND)=33.518 E(ANGL)=33.822 | | E(DIHE)=5.247 E(IMPR)=7.845 E(VDW )=20.671 E(ELEC)=81.343 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=3.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11422.761 E(kin)=2897.703 temperature=199.656 | | Etotal =-14320.464 grad(E)=22.985 E(BOND)=1273.785 E(ANGL)=832.161 | | E(DIHE)=2250.689 E(IMPR)=233.689 E(VDW )=1005.787 E(ELEC)=-19958.082 | | E(HARM)=0.000 E(CDIH)=10.220 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11354.650 E(kin)=2912.883 temperature=200.702 | | Etotal =-14267.533 grad(E)=22.946 E(BOND)=1261.466 E(ANGL)=856.796 | | E(DIHE)=2248.033 E(IMPR)=220.964 E(VDW )=1039.391 E(ELEC)=-19934.896 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=30.163 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.329 E(kin)=23.039 temperature=1.587 | | Etotal =50.896 grad(E)=0.161 E(BOND)=27.310 E(ANGL)=19.297 | | E(DIHE)=7.117 E(IMPR)=8.311 E(VDW )=21.264 E(ELEC)=27.539 | | E(HARM)=0.000 E(CDIH)=2.693 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 100 steps ----------------------------- | E(kin)+E(total)=-11259.400 E(kin)=2936.920 temperature=202.359 | | Etotal =-14196.320 grad(E)=23.128 E(BOND)=1267.862 E(ANGL)=870.743 | | E(DIHE)=2252.157 E(IMPR)=225.007 E(VDW )=996.246 E(ELEC)=-19848.591 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=29.797 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.144 E(kin)=38.581 temperature=2.658 | | Etotal =118.370 grad(E)=0.319 E(BOND)=31.234 E(ANGL)=30.865 | | E(DIHE)=7.490 E(IMPR)=9.036 E(VDW )=47.971 E(ELEC)=105.528 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=3.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11405.571 E(kin)=2924.342 temperature=201.492 | | Etotal =-14329.913 grad(E)=22.995 E(BOND)=1293.337 E(ANGL)=833.853 | | E(DIHE)=2256.078 E(IMPR)=221.401 E(VDW )=948.234 E(ELEC)=-19930.519 | | E(HARM)=0.000 E(CDIH)=9.017 E(NCS )=0.000 E(NOE )=38.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11408.780 E(kin)=2901.462 temperature=199.915 | | Etotal =-14310.241 grad(E)=22.807 E(BOND)=1245.124 E(ANGL)=852.974 | | E(DIHE)=2254.815 E(IMPR)=215.400 E(VDW )=987.722 E(ELEC)=-19907.051 | | E(HARM)=0.000 E(CDIH)=8.324 E(NCS )=0.000 E(NOE )=32.450 | | 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)=12.402 E(kin)=21.316 temperature=1.469 | | Etotal =22.182 grad(E)=0.151 E(BOND)=24.093 E(ANGL)=17.639 | | E(DIHE)=5.268 E(IMPR)=8.565 E(VDW )=21.179 E(ELEC)=25.978 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=3.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11309.193 E(kin)=2925.101 temperature=201.544 | | Etotal =-14234.294 grad(E)=23.021 E(BOND)=1260.283 E(ANGL)=864.820 | | E(DIHE)=2253.043 E(IMPR)=221.804 E(VDW )=993.405 E(ELEC)=-19868.078 | | E(HARM)=0.000 E(CDIH)=9.748 E(NCS )=0.000 E(NOE )=30.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.038 E(kin)=37.725 temperature=2.599 | | Etotal =111.306 grad(E)=0.314 E(BOND)=30.964 E(ANGL)=28.442 | | E(DIHE)=6.944 E(IMPR)=9.970 E(VDW )=41.229 E(ELEC)=91.698 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11410.288 E(kin)=2946.610 temperature=203.026 | | Etotal =-14356.898 grad(E)=22.604 E(BOND)=1252.974 E(ANGL)=854.354 | | E(DIHE)=2236.549 E(IMPR)=209.905 E(VDW )=990.605 E(ELEC)=-19944.688 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=35.701 | | 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)=-11402.471 E(kin)=2903.167 temperature=200.033 | | Etotal =-14305.638 grad(E)=22.787 E(BOND)=1249.306 E(ANGL)=867.968 | | E(DIHE)=2252.977 E(IMPR)=209.214 E(VDW )=1016.087 E(ELEC)=-19939.961 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=28.064 | | 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)=24.504 E(kin)=24.813 temperature=1.710 | | Etotal =32.999 grad(E)=0.172 E(BOND)=23.888 E(ANGL)=15.734 | | E(DIHE)=7.806 E(IMPR)=8.171 E(VDW )=42.112 E(ELEC)=23.486 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11332.513 E(kin)=2919.617 temperature=201.166 | | Etotal =-14252.130 grad(E)=22.963 E(BOND)=1257.539 E(ANGL)=865.607 | | E(DIHE)=2253.026 E(IMPR)=218.657 E(VDW )=999.075 E(ELEC)=-19886.048 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=30.027 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.777 E(kin)=36.215 temperature=2.495 | | Etotal =102.559 grad(E)=0.303 E(BOND)=29.737 E(ANGL)=25.894 | | E(DIHE)=7.169 E(IMPR)=10.998 E(VDW )=42.599 E(ELEC)=86.100 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=3.905 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.01885 0.01744 0.00076 ang. mom. [amu A/ps] : -48628.53398 186808.22938 65605.97401 kin. ener. [Kcal/mol] : 0.19196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11804.155 E(kin)=2530.575 temperature=174.361 | | Etotal =-14334.730 grad(E)=22.684 E(BOND)=1235.333 E(ANGL)=885.968 | | E(DIHE)=2236.549 E(IMPR)=218.099 E(VDW )=990.605 E(ELEC)=-19944.688 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=35.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12113.305 E(kin)=2537.337 temperature=174.827 | | Etotal =-14650.642 grad(E)=21.971 E(BOND)=1179.718 E(ANGL)=772.879 | | E(DIHE)=2245.598 E(IMPR)=210.925 E(VDW )=958.058 E(ELEC)=-20059.774 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=31.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12003.113 E(kin)=2577.963 temperature=177.626 | | Etotal =-14581.076 grad(E)=21.868 E(BOND)=1180.636 E(ANGL)=803.640 | | E(DIHE)=2246.508 E(IMPR)=200.204 E(VDW )=991.669 E(ELEC)=-20042.306 | | E(HARM)=0.000 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=29.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.504 E(kin)=30.433 temperature=2.097 | | Etotal =92.507 grad(E)=0.362 E(BOND)=23.968 E(ANGL)=28.155 | | E(DIHE)=5.038 E(IMPR)=9.017 E(VDW )=16.397 E(ELEC)=64.470 | | E(HARM)=0.000 E(CDIH)=1.616 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 | ------------------------------------------------------------------------------- NBONDS: found 653398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12232.403 E(kin)=2567.381 temperature=176.897 | | Etotal =-14799.785 grad(E)=21.349 E(BOND)=1184.694 E(ANGL)=744.651 | | E(DIHE)=2239.401 E(IMPR)=201.634 E(VDW )=1059.428 E(ELEC)=-20273.818 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=37.767 | | 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)=-12173.701 E(kin)=2554.556 temperature=176.013 | | Etotal =-14728.258 grad(E)=21.515 E(BOND)=1164.952 E(ANGL)=768.019 | | E(DIHE)=2241.041 E(IMPR)=198.907 E(VDW )=1015.222 E(ELEC)=-20157.525 | | E(HARM)=0.000 E(CDIH)=8.804 E(NCS )=0.000 E(NOE )=32.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.452 E(kin)=22.169 temperature=1.527 | | Etotal =47.775 grad(E)=0.250 E(BOND)=23.159 E(ANGL)=13.208 | | E(DIHE)=4.227 E(IMPR)=7.750 E(VDW )=33.721 E(ELEC)=76.344 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=2.911 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12088.407 E(kin)=2566.260 temperature=176.819 | | Etotal =-14654.667 grad(E)=21.692 E(BOND)=1172.794 E(ANGL)=785.830 | | E(DIHE)=2243.774 E(IMPR)=199.555 E(VDW )=1003.445 E(ELEC)=-20099.916 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=30.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.677 E(kin)=29.083 temperature=2.004 | | Etotal =104.094 grad(E)=0.358 E(BOND)=24.837 E(ANGL)=28.298 | | E(DIHE)=5.394 E(IMPR)=8.433 E(VDW )=29.012 E(ELEC)=91.166 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12222.987 E(kin)=2578.753 temperature=177.680 | | Etotal =-14801.740 grad(E)=21.192 E(BOND)=1171.311 E(ANGL)=767.235 | | E(DIHE)=2244.120 E(IMPR)=199.872 E(VDW )=1103.396 E(ELEC)=-20327.354 | | E(HARM)=0.000 E(CDIH)=12.709 E(NCS )=0.000 E(NOE )=26.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12235.138 E(kin)=2538.910 temperature=174.935 | | Etotal =-14774.048 grad(E)=21.385 E(BOND)=1166.101 E(ANGL)=771.597 | | E(DIHE)=2240.776 E(IMPR)=199.486 E(VDW )=1096.007 E(ELEC)=-20288.381 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=29.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.018 E(kin)=18.462 temperature=1.272 | | Etotal =19.393 grad(E)=0.164 E(BOND)=23.436 E(ANGL)=13.669 | | E(DIHE)=3.781 E(IMPR)=6.657 E(VDW )=11.968 E(ELEC)=25.233 | | E(HARM)=0.000 E(CDIH)=1.721 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12137.317 E(kin)=2557.143 temperature=176.191 | | Etotal =-14694.460 grad(E)=21.590 E(BOND)=1170.563 E(ANGL)=781.085 | | E(DIHE)=2242.775 E(IMPR)=199.532 E(VDW )=1034.299 E(ELEC)=-20162.738 | | E(HARM)=0.000 E(CDIH)=9.675 E(NCS )=0.000 E(NOE )=30.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.505 E(kin)=29.047 temperature=2.001 | | Etotal =102.549 grad(E)=0.339 E(BOND)=24.582 E(ANGL)=25.321 | | E(DIHE)=5.115 E(IMPR)=7.885 E(VDW )=50.128 E(ELEC)=116.817 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=2.874 | | 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 657089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12217.646 E(kin)=2548.903 temperature=175.624 | | Etotal =-14766.550 grad(E)=21.472 E(BOND)=1181.158 E(ANGL)=772.464 | | E(DIHE)=2254.145 E(IMPR)=213.977 E(VDW )=1106.539 E(ELEC)=-20337.241 | | E(HARM)=0.000 E(CDIH)=12.339 E(NCS )=0.000 E(NOE )=30.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12223.538 E(kin)=2538.743 temperature=174.923 | | Etotal =-14762.281 grad(E)=21.410 E(BOND)=1167.955 E(ANGL)=777.451 | | E(DIHE)=2245.898 E(IMPR)=197.896 E(VDW )=1095.798 E(ELEC)=-20287.138 | | E(HARM)=0.000 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=29.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.340 E(kin)=16.316 temperature=1.124 | | Etotal =18.390 grad(E)=0.144 E(BOND)=22.786 E(ANGL)=11.985 | | E(DIHE)=4.908 E(IMPR)=7.792 E(VDW )=8.905 E(ELEC)=24.197 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=1.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12158.873 E(kin)=2552.543 temperature=175.874 | | Etotal =-14711.416 grad(E)=21.545 E(BOND)=1169.911 E(ANGL)=780.177 | | E(DIHE)=2243.556 E(IMPR)=199.123 E(VDW )=1049.674 E(ELEC)=-20193.838 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=30.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.355 E(kin)=27.619 temperature=1.903 | | Etotal =93.990 grad(E)=0.312 E(BOND)=24.172 E(ANGL)=22.787 | | E(DIHE)=5.241 E(IMPR)=7.894 E(VDW )=51.123 E(ELEC)=115.251 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=2.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.03408 -0.05049 -0.00407 ang. mom. [amu A/ps] : -46063.06716 167230.19992 96836.56255 kin. ener. [Kcal/mol] : 1.08436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12539.711 E(kin)=2200.960 temperature=151.650 | | Etotal =-14740.670 grad(E)=21.630 E(BOND)=1172.265 E(ANGL)=799.532 | | E(DIHE)=2254.145 E(IMPR)=221.683 E(VDW )=1106.539 E(ELEC)=-20337.241 | | E(HARM)=0.000 E(CDIH)=12.339 E(NCS )=0.000 E(NOE )=30.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12988.876 E(kin)=2238.059 temperature=154.206 | | Etotal =-15226.934 grad(E)=19.766 E(BOND)=1074.798 E(ANGL)=688.152 | | E(DIHE)=2239.062 E(IMPR)=167.992 E(VDW )=1085.878 E(ELEC)=-20525.264 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=34.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12815.811 E(kin)=2232.057 temperature=153.792 | | Etotal =-15047.867 grad(E)=20.465 E(BOND)=1104.302 E(ANGL)=715.873 | | E(DIHE)=2245.489 E(IMPR)=179.984 E(VDW )=1067.053 E(ELEC)=-20400.029 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=27.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.303 E(kin)=28.565 temperature=1.968 | | Etotal =110.158 grad(E)=0.385 E(BOND)=28.084 E(ANGL)=25.088 | | E(DIHE)=5.044 E(IMPR)=12.053 E(VDW )=17.009 E(ELEC)=64.099 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13075.891 E(kin)=2197.459 temperature=151.408 | | Etotal =-15273.350 grad(E)=19.653 E(BOND)=1077.053 E(ANGL)=679.691 | | E(DIHE)=2240.640 E(IMPR)=172.590 E(VDW )=1247.211 E(ELEC)=-20735.260 | | E(HARM)=0.000 E(CDIH)=12.013 E(NCS )=0.000 E(NOE )=32.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13035.369 E(kin)=2186.729 temperature=150.669 | | Etotal =-15222.099 grad(E)=19.950 E(BOND)=1086.869 E(ANGL)=690.258 | | E(DIHE)=2241.157 E(IMPR)=172.259 E(VDW )=1190.061 E(ELEC)=-20643.848 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=30.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.224 E(kin)=13.327 temperature=0.918 | | Etotal =26.155 grad(E)=0.195 E(BOND)=26.281 E(ANGL)=15.448 | | E(DIHE)=3.204 E(IMPR)=6.226 E(VDW )=59.285 E(ELEC)=84.557 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=2.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12925.590 E(kin)=2209.393 temperature=152.231 | | Etotal =-15134.983 grad(E)=20.208 E(BOND)=1095.586 E(ANGL)=703.065 | | E(DIHE)=2243.323 E(IMPR)=176.122 E(VDW )=1128.557 E(ELEC)=-20521.939 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=29.109 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.180 E(kin)=31.787 temperature=2.190 | | Etotal =118.316 grad(E)=0.399 E(BOND)=28.560 E(ANGL)=24.455 | | E(DIHE)=4.748 E(IMPR)=10.341 E(VDW )=75.397 E(ELEC)=143.147 | | E(HARM)=0.000 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13075.542 E(kin)=2157.448 temperature=148.652 | | Etotal =-15232.991 grad(E)=20.114 E(BOND)=1075.000 E(ANGL)=701.778 | | E(DIHE)=2254.358 E(IMPR)=174.898 E(VDW )=1110.669 E(ELEC)=-20584.447 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=26.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13091.728 E(kin)=2176.598 temperature=149.971 | | Etotal =-15268.326 grad(E)=19.786 E(BOND)=1072.550 E(ANGL)=690.151 | | E(DIHE)=2247.165 E(IMPR)=173.387 E(VDW )=1156.235 E(ELEC)=-20645.453 | | E(HARM)=0.000 E(CDIH)=8.177 E(NCS )=0.000 E(NOE )=29.462 | | 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)=10.645 E(kin)=16.548 temperature=1.140 | | Etotal =19.322 grad(E)=0.206 E(BOND)=20.832 E(ANGL)=13.468 | | E(DIHE)=5.992 E(IMPR)=5.178 E(VDW )=56.717 E(ELEC)=59.241 | | E(HARM)=0.000 E(CDIH)=1.747 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)=-12980.969 E(kin)=2198.461 temperature=151.478 | | Etotal =-15179.431 grad(E)=20.067 E(BOND)=1087.907 E(ANGL)=698.761 | | E(DIHE)=2244.604 E(IMPR)=175.210 E(VDW )=1137.783 E(ELEC)=-20563.110 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=29.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.528 E(kin)=31.685 temperature=2.183 | | Etotal =115.793 grad(E)=0.400 E(BOND)=28.396 E(ANGL)=22.276 | | E(DIHE)=5.503 E(IMPR)=9.049 E(VDW )=70.939 E(ELEC)=134.984 | | E(HARM)=0.000 E(CDIH)=2.413 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 | ------------------------------------------------------------------------------- NBONDS: found 661820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13063.048 E(kin)=2191.846 temperature=151.022 | | Etotal =-15254.894 grad(E)=19.835 E(BOND)=1095.439 E(ANGL)=698.155 | | E(DIHE)=2245.360 E(IMPR)=174.201 E(VDW )=1116.838 E(ELEC)=-20620.017 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=25.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13044.025 E(kin)=2176.417 temperature=149.959 | | Etotal =-15220.442 grad(E)=19.894 E(BOND)=1078.123 E(ANGL)=697.147 | | E(DIHE)=2252.629 E(IMPR)=171.315 E(VDW )=1124.051 E(ELEC)=-20580.494 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=28.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.487 E(kin)=21.547 temperature=1.485 | | Etotal =23.552 grad(E)=0.190 E(BOND)=27.731 E(ANGL)=12.873 | | E(DIHE)=5.699 E(IMPR)=5.046 E(VDW )=11.782 E(ELEC)=26.663 | | E(HARM)=0.000 E(CDIH)=1.558 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 200 steps ----------------------------- | E(kin)+E(total)=-12996.733 E(kin)=2192.950 temperature=151.098 | | Etotal =-15189.684 grad(E)=20.024 E(BOND)=1085.461 E(ANGL)=698.357 | | E(DIHE)=2246.610 E(IMPR)=174.236 E(VDW )=1134.350 E(ELEC)=-20567.456 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=28.982 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.780 E(kin)=30.986 temperature=2.135 | | Etotal =102.519 grad(E)=0.367 E(BOND)=28.548 E(ANGL)=20.349 | | E(DIHE)=6.550 E(IMPR)=8.404 E(VDW )=62.003 E(ELEC)=117.898 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=3.281 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00244 0.00412 0.02982 ang. mom. [amu A/ps] :-102539.31402 61453.15070 92634.11648 kin. ener. [Kcal/mol] : 0.26533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13395.005 E(kin)=1827.326 temperature=125.906 | | Etotal =-15222.331 grad(E)=20.047 E(BOND)=1095.439 E(ANGL)=725.679 | | E(DIHE)=2245.360 E(IMPR)=179.241 E(VDW )=1116.838 E(ELEC)=-20620.017 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=25.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13828.720 E(kin)=1818.539 temperature=125.300 | | Etotal =-15647.259 grad(E)=18.103 E(BOND)=1023.998 E(ANGL)=622.664 | | E(DIHE)=2249.343 E(IMPR)=150.635 E(VDW )=1208.914 E(ELEC)=-20937.334 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=28.092 | | 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)=-13658.498 E(kin)=1866.474 temperature=128.603 | | Etotal =-15524.972 grad(E)=18.432 E(BOND)=1018.170 E(ANGL)=629.173 | | E(DIHE)=2244.333 E(IMPR)=158.402 E(VDW )=1151.768 E(ELEC)=-20762.149 | | E(HARM)=0.000 E(CDIH)=9.302 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 50 steps ----------------------- | E(kin)+E(total)=129.213 E(kin)=27.477 temperature=1.893 | | Etotal =111.385 grad(E)=0.411 E(BOND)=24.320 E(ANGL)=26.917 | | E(DIHE)=4.018 E(IMPR)=5.683 E(VDW )=38.224 E(ELEC)=110.812 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=2.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13879.117 E(kin)=1808.430 temperature=124.604 | | Etotal =-15687.547 grad(E)=18.055 E(BOND)=1024.256 E(ANGL)=604.684 | | E(DIHE)=2239.131 E(IMPR)=164.243 E(VDW )=1322.246 E(ELEC)=-21080.525 | | E(HARM)=0.000 E(CDIH)=10.622 E(NCS )=0.000 E(NOE )=27.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13852.481 E(kin)=1819.994 temperature=125.400 | | Etotal =-15672.475 grad(E)=17.983 E(BOND)=992.589 E(ANGL)=603.788 | | E(DIHE)=2244.869 E(IMPR)=157.269 E(VDW )=1269.956 E(ELEC)=-20976.973 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=27.432 | | 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)=13.049 E(kin)=18.651 temperature=1.285 | | Etotal =22.669 grad(E)=0.225 E(BOND)=17.293 E(ANGL)=10.418 | | E(DIHE)=4.415 E(IMPR)=6.250 E(VDW )=38.782 E(ELEC)=50.668 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=2.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13755.490 E(kin)=1843.234 temperature=127.002 | | Etotal =-15598.723 grad(E)=18.207 E(BOND)=1005.380 E(ANGL)=616.481 | | E(DIHE)=2244.601 E(IMPR)=157.836 E(VDW )=1210.862 E(ELEC)=-20869.561 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=26.731 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.568 E(kin)=33.038 temperature=2.276 | | Etotal =109.085 grad(E)=0.400 E(BOND)=24.675 E(ANGL)=24.034 | | E(DIHE)=4.230 E(IMPR)=6.000 E(VDW )=70.531 E(ELEC)=137.697 | | E(HARM)=0.000 E(CDIH)=1.838 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 664993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13870.823 E(kin)=1798.180 temperature=123.897 | | Etotal =-15669.003 grad(E)=18.144 E(BOND)=1028.854 E(ANGL)=581.151 | | E(DIHE)=2252.870 E(IMPR)=164.179 E(VDW )=1244.103 E(ELEC)=-20976.352 | | E(HARM)=0.000 E(CDIH)=9.932 E(NCS )=0.000 E(NOE )=26.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13891.359 E(kin)=1812.989 temperature=124.918 | | Etotal =-15704.349 grad(E)=17.889 E(BOND)=996.145 E(ANGL)=598.803 | | E(DIHE)=2245.732 E(IMPR)=152.385 E(VDW )=1298.017 E(ELEC)=-21034.423 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=29.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.783 E(kin)=12.750 temperature=0.878 | | Etotal =16.697 grad(E)=0.150 E(BOND)=13.954 E(ANGL)=12.333 | | E(DIHE)=4.715 E(IMPR)=6.192 E(VDW )=33.477 E(ELEC)=44.224 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=2.512 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13800.780 E(kin)=1833.152 temperature=126.307 | | Etotal =-15633.932 grad(E)=18.101 E(BOND)=1002.301 E(ANGL)=610.588 | | E(DIHE)=2244.978 E(IMPR)=156.019 E(VDW )=1239.914 E(ELEC)=-20924.515 | | E(HARM)=0.000 E(CDIH)=9.282 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 150 steps ----------------------- | E(kin)+E(total)=126.601 E(kin)=31.387 temperature=2.163 | | Etotal =102.495 grad(E)=0.370 E(BOND)=22.131 E(ANGL)=22.477 | | E(DIHE)=4.429 E(IMPR)=6.587 E(VDW )=73.335 E(ELEC)=139.040 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=2.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13820.344 E(kin)=1823.913 temperature=125.671 | | Etotal =-15644.257 grad(E)=18.075 E(BOND)=1007.082 E(ANGL)=613.680 | | E(DIHE)=2247.807 E(IMPR)=164.577 E(VDW )=1221.670 E(ELEC)=-20937.507 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13847.555 E(kin)=1808.515 temperature=124.610 | | Etotal =-15656.070 grad(E)=17.988 E(BOND)=995.694 E(ANGL)=605.693 | | E(DIHE)=2249.836 E(IMPR)=156.200 E(VDW )=1224.760 E(ELEC)=-20926.128 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=28.380 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.917 E(kin)=11.613 temperature=0.800 | | Etotal =23.517 grad(E)=0.127 E(BOND)=14.977 E(ANGL)=16.280 | | E(DIHE)=3.141 E(IMPR)=6.854 E(VDW )=15.720 E(ELEC)=25.900 | | E(HARM)=0.000 E(CDIH)=1.295 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 200 steps ----------------------------- | E(kin)+E(total)=-13812.473 E(kin)=1826.993 temperature=125.883 | | Etotal =-15639.466 grad(E)=18.073 E(BOND)=1000.650 E(ANGL)=609.364 | | E(DIHE)=2246.192 E(IMPR)=156.064 E(VDW )=1236.125 E(ELEC)=-20924.918 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=27.721 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.985 E(kin)=29.772 temperature=2.051 | | Etotal =90.050 grad(E)=0.330 E(BOND)=20.775 E(ANGL)=21.206 | | E(DIHE)=4.648 E(IMPR)=6.655 E(VDW )=64.330 E(ELEC)=121.109 | | E(HARM)=0.000 E(CDIH)=1.816 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.01648 -0.02053 -0.00190 ang. mom. [amu A/ps] : -19785.78870 28657.35499 -63428.89749 kin. ener. [Kcal/mol] : 0.20265 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14156.864 E(kin)=1465.840 temperature=100.999 | | Etotal =-15622.704 grad(E)=18.208 E(BOND)=1007.082 E(ANGL)=635.233 | | E(DIHE)=2247.807 E(IMPR)=164.577 E(VDW )=1221.670 E(ELEC)=-20937.507 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14582.320 E(kin)=1460.348 temperature=100.620 | | Etotal =-16042.668 grad(E)=16.288 E(BOND)=929.866 E(ANGL)=516.065 | | E(DIHE)=2236.230 E(IMPR)=149.044 E(VDW )=1260.670 E(ELEC)=-21168.788 | | E(HARM)=0.000 E(CDIH)=8.712 E(NCS )=0.000 E(NOE )=25.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14417.676 E(kin)=1502.544 temperature=103.528 | | Etotal =-15920.220 grad(E)=16.680 E(BOND)=938.387 E(ANGL)=547.675 | | E(DIHE)=2242.196 E(IMPR)=143.954 E(VDW )=1227.328 E(ELEC)=-21056.840 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=28.196 | | 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)=126.689 E(kin)=25.006 temperature=1.723 | | Etotal =106.734 grad(E)=0.375 E(BOND)=24.457 E(ANGL)=25.765 | | E(DIHE)=7.760 E(IMPR)=6.394 E(VDW )=10.621 E(ELEC)=68.637 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=2.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14667.932 E(kin)=1471.200 temperature=101.368 | | Etotal =-16139.132 grad(E)=15.775 E(BOND)=934.376 E(ANGL)=525.733 | | E(DIHE)=2231.724 E(IMPR)=137.030 E(VDW )=1364.664 E(ELEC)=-21369.639 | | E(HARM)=0.000 E(CDIH)=10.155 E(NCS )=0.000 E(NOE )=26.824 | | 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)=-14633.265 E(kin)=1461.866 temperature=100.725 | | Etotal =-16095.132 grad(E)=16.077 E(BOND)=918.807 E(ANGL)=520.896 | | E(DIHE)=2234.037 E(IMPR)=135.336 E(VDW )=1326.368 E(ELEC)=-21269.246 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=28.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.374 E(kin)=14.976 temperature=1.032 | | Etotal =25.882 grad(E)=0.151 E(BOND)=16.264 E(ANGL)=9.734 | | E(DIHE)=2.806 E(IMPR)=6.961 E(VDW )=30.776 E(ELEC)=54.139 | | E(HARM)=0.000 E(CDIH)=1.828 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14525.471 E(kin)=1482.205 temperature=102.126 | | Etotal =-16007.676 grad(E)=16.379 E(BOND)=928.597 E(ANGL)=534.286 | | E(DIHE)=2238.116 E(IMPR)=139.645 E(VDW )=1276.848 E(ELEC)=-21163.043 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=28.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.303 E(kin)=28.956 temperature=1.995 | | Etotal =116.960 grad(E)=0.415 E(BOND)=22.960 E(ANGL)=23.634 | | E(DIHE)=7.119 E(IMPR)=7.952 E(VDW )=54.610 E(ELEC)=122.883 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=1.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14643.239 E(kin)=1458.719 temperature=100.508 | | Etotal =-16101.958 grad(E)=16.001 E(BOND)=932.961 E(ANGL)=528.473 | | E(DIHE)=2238.429 E(IMPR)=134.687 E(VDW )=1286.039 E(ELEC)=-21255.801 | | E(HARM)=0.000 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=24.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14667.121 E(kin)=1448.215 temperature=99.784 | | Etotal =-16115.337 grad(E)=15.980 E(BOND)=913.325 E(ANGL)=519.985 | | E(DIHE)=2240.314 E(IMPR)=137.371 E(VDW )=1329.134 E(ELEC)=-21290.259 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=25.688 | | 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)=9.419 E(kin)=12.629 temperature=0.870 | | Etotal =16.685 grad(E)=0.129 E(BOND)=18.073 E(ANGL)=9.328 | | E(DIHE)=3.063 E(IMPR)=3.842 E(VDW )=26.273 E(ELEC)=38.796 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=1.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14572.688 E(kin)=1470.875 temperature=101.346 | | Etotal =-16043.563 grad(E)=16.246 E(BOND)=923.507 E(ANGL)=529.519 | | E(DIHE)=2238.849 E(IMPR)=138.887 E(VDW )=1294.277 E(ELEC)=-21205.449 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=27.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.415 E(kin)=29.476 temperature=2.031 | | Etotal =108.574 grad(E)=0.395 E(BOND)=22.631 E(ANGL)=21.138 | | E(DIHE)=6.163 E(IMPR)=6.944 E(VDW )=53.158 E(ELEC)=119.016 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14653.252 E(kin)=1452.595 temperature=100.086 | | Etotal =-16105.847 grad(E)=16.214 E(BOND)=930.107 E(ANGL)=525.522 | | E(DIHE)=2235.288 E(IMPR)=137.098 E(VDW )=1240.227 E(ELEC)=-21211.234 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=27.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14649.087 E(kin)=1452.721 temperature=100.095 | | Etotal =-16101.809 grad(E)=16.034 E(BOND)=914.499 E(ANGL)=520.996 | | E(DIHE)=2241.303 E(IMPR)=137.703 E(VDW )=1266.187 E(ELEC)=-21217.454 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=24.872 | | 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)=3.175 E(kin)=8.514 temperature=0.587 | | Etotal =8.453 grad(E)=0.097 E(BOND)=17.893 E(ANGL)=9.596 | | E(DIHE)=3.190 E(IMPR)=4.048 E(VDW )=12.354 E(ELEC)=20.733 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=1.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14591.788 E(kin)=1466.337 temperature=101.033 | | Etotal =-16058.124 grad(E)=16.193 E(BOND)=921.255 E(ANGL)=527.388 | | E(DIHE)=2239.463 E(IMPR)=138.591 E(VDW )=1287.254 E(ELEC)=-21208.450 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=26.874 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.194 E(kin)=27.047 temperature=1.864 | | Etotal =97.443 grad(E)=0.357 E(BOND)=21.894 E(ANGL)=19.281 | | E(DIHE)=5.671 E(IMPR)=6.366 E(VDW )=48.015 E(ELEC)=103.721 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=2.295 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : -0.02022 -0.00056 -0.00729 ang. mom. [amu A/ps] : -47377.00821 -92041.43938 -72289.09347 kin. ener. [Kcal/mol] : 0.13447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15024.287 E(kin)=1081.560 temperature=74.521 | | Etotal =-16105.847 grad(E)=16.214 E(BOND)=930.107 E(ANGL)=525.522 | | E(DIHE)=2235.288 E(IMPR)=137.098 E(VDW )=1240.227 E(ELEC)=-21211.234 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=27.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15400.989 E(kin)=1097.477 temperature=75.618 | | Etotal =-16498.466 grad(E)=14.342 E(BOND)=851.944 E(ANGL)=449.928 | | E(DIHE)=2227.987 E(IMPR)=121.958 E(VDW )=1298.613 E(ELEC)=-21485.163 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=26.924 | | 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)=-15266.904 E(kin)=1134.607 temperature=78.176 | | Etotal =-16401.511 grad(E)=14.539 E(BOND)=845.664 E(ANGL)=459.294 | | E(DIHE)=2232.117 E(IMPR)=125.734 E(VDW )=1249.177 E(ELEC)=-21348.613 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=26.470 | | 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)=116.800 E(kin)=28.434 temperature=1.959 | | Etotal =95.514 grad(E)=0.461 E(BOND)=21.575 E(ANGL)=21.016 | | E(DIHE)=2.236 E(IMPR)=4.625 E(VDW )=20.204 E(ELEC)=81.492 | | E(HARM)=0.000 E(CDIH)=1.419 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 668684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15447.358 E(kin)=1102.448 temperature=75.960 | | Etotal =-16549.806 grad(E)=13.660 E(BOND)=839.311 E(ANGL)=434.293 | | E(DIHE)=2224.238 E(IMPR)=119.773 E(VDW )=1444.700 E(ELEC)=-21640.719 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=21.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15439.844 E(kin)=1093.730 temperature=75.360 | | Etotal =-16533.574 grad(E)=14.013 E(BOND)=830.841 E(ANGL)=438.819 | | E(DIHE)=2226.956 E(IMPR)=119.105 E(VDW )=1391.816 E(ELEC)=-21575.058 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=26.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.760 E(kin)=13.414 temperature=0.924 | | Etotal =16.738 grad(E)=0.259 E(BOND)=15.669 E(ANGL)=9.415 | | E(DIHE)=2.350 E(IMPR)=3.046 E(VDW )=40.483 E(ELEC)=50.921 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=2.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15353.374 E(kin)=1114.169 temperature=76.768 | | Etotal =-16467.542 grad(E)=14.276 E(BOND)=838.252 E(ANGL)=449.056 | | E(DIHE)=2229.537 E(IMPR)=122.420 E(VDW )=1320.496 E(ELEC)=-21461.836 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=26.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.093 E(kin)=30.198 temperature=2.081 | | Etotal =95.193 grad(E)=0.457 E(BOND)=20.259 E(ANGL)=19.234 | | E(DIHE)=3.453 E(IMPR)=5.130 E(VDW )=78.167 E(ELEC)=132.046 | | E(HARM)=0.000 E(CDIH)=1.437 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 669202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15455.256 E(kin)=1102.734 temperature=75.980 | | Etotal =-16557.991 grad(E)=13.750 E(BOND)=828.965 E(ANGL)=436.259 | | E(DIHE)=2234.755 E(IMPR)=116.588 E(VDW )=1405.801 E(ELEC)=-21615.892 | | E(HARM)=0.000 E(CDIH)=9.025 E(NCS )=0.000 E(NOE )=26.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15459.454 E(kin)=1089.612 temperature=75.076 | | Etotal =-16549.066 grad(E)=13.963 E(BOND)=833.541 E(ANGL)=434.545 | | E(DIHE)=2231.512 E(IMPR)=116.445 E(VDW )=1422.803 E(ELEC)=-21623.315 | | E(HARM)=0.000 E(CDIH)=8.404 E(NCS )=0.000 E(NOE )=26.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.458 E(kin)=11.131 temperature=0.767 | | Etotal =12.613 grad(E)=0.266 E(BOND)=19.000 E(ANGL)=8.056 | | E(DIHE)=3.248 E(IMPR)=5.903 E(VDW )=13.149 E(ELEC)=16.609 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=2.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15388.734 E(kin)=1105.983 temperature=76.204 | | Etotal =-16494.717 grad(E)=14.172 E(BOND)=836.682 E(ANGL)=444.219 | | E(DIHE)=2230.195 E(IMPR)=120.428 E(VDW )=1354.598 E(ELEC)=-21515.662 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=26.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.134 E(kin)=27.987 temperature=1.928 | | Etotal =87.012 grad(E)=0.430 E(BOND)=19.972 E(ANGL)=17.750 | | E(DIHE)=3.512 E(IMPR)=6.090 E(VDW )=80.355 E(ELEC)=132.328 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=2.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15439.843 E(kin)=1080.021 temperature=74.415 | | Etotal =-16519.864 grad(E)=14.173 E(BOND)=829.852 E(ANGL)=440.743 | | E(DIHE)=2236.870 E(IMPR)=129.856 E(VDW )=1380.026 E(ELEC)=-21569.164 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=25.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15453.248 E(kin)=1086.482 temperature=74.860 | | Etotal =-16539.730 grad(E)=13.995 E(BOND)=831.614 E(ANGL)=439.187 | | E(DIHE)=2233.178 E(IMPR)=116.333 E(VDW )=1376.255 E(ELEC)=-21571.307 | | E(HARM)=0.000 E(CDIH)=8.236 E(NCS )=0.000 E(NOE )=26.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.785 E(kin)=7.684 temperature=0.529 | | Etotal =11.489 grad(E)=0.107 E(BOND)=15.154 E(ANGL)=6.506 | | E(DIHE)=3.960 E(IMPR)=4.368 E(VDW )=17.762 E(ELEC)=22.981 | | E(HARM)=0.000 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=1.408 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15404.862 E(kin)=1101.108 temperature=75.868 | | Etotal =-16505.970 grad(E)=14.128 E(BOND)=835.415 E(ANGL)=442.961 | | E(DIHE)=2230.941 E(IMPR)=119.404 E(VDW )=1360.012 E(ELEC)=-21529.573 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=26.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.462 E(kin)=25.952 temperature=1.788 | | Etotal =78.046 grad(E)=0.384 E(BOND)=19.011 E(ANGL)=15.863 | | E(DIHE)=3.852 E(IMPR)=5.978 E(VDW )=70.778 E(ELEC)=117.667 | | E(HARM)=0.000 E(CDIH)=1.308 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] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00780 -0.00091 0.01876 ang. mom. [amu A/ps] : -1984.06091 -11033.52176 -41151.53136 kin. ener. [Kcal/mol] : 0.12032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15804.245 E(kin)=715.619 temperature=49.307 | | Etotal =-16519.864 grad(E)=14.173 E(BOND)=829.852 E(ANGL)=440.743 | | E(DIHE)=2236.870 E(IMPR)=129.856 E(VDW )=1380.026 E(ELEC)=-21569.164 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=25.708 | | 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 670508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16202.191 E(kin)=741.592 temperature=51.097 | | Etotal =-16943.783 grad(E)=11.432 E(BOND)=732.360 E(ANGL)=339.744 | | E(DIHE)=2237.127 E(IMPR)=99.421 E(VDW )=1420.760 E(ELEC)=-21808.609 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=26.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16055.321 E(kin)=774.277 temperature=53.349 | | Etotal =-16829.598 grad(E)=12.018 E(BOND)=756.719 E(ANGL)=374.080 | | E(DIHE)=2234.238 E(IMPR)=103.258 E(VDW )=1374.504 E(ELEC)=-21706.022 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=26.184 | | 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)=122.299 E(kin)=28.216 temperature=1.944 | | Etotal =101.553 grad(E)=0.550 E(BOND)=21.351 E(ANGL)=19.258 | | E(DIHE)=1.968 E(IMPR)=7.346 E(VDW )=17.613 E(ELEC)=72.846 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=1.507 | | 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 670911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16241.446 E(kin)=734.095 temperature=50.580 | | Etotal =-16975.540 grad(E)=11.074 E(BOND)=748.506 E(ANGL)=341.659 | | E(DIHE)=2227.152 E(IMPR)=100.187 E(VDW )=1485.830 E(ELEC)=-21908.738 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=23.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16224.966 E(kin)=729.996 temperature=50.298 | | Etotal =-16954.961 grad(E)=11.391 E(BOND)=740.685 E(ANGL)=354.136 | | E(DIHE)=2231.808 E(IMPR)=100.867 E(VDW )=1464.557 E(ELEC)=-21881.100 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=26.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.238 E(kin)=9.647 temperature=0.665 | | Etotal =14.263 grad(E)=0.234 E(BOND)=12.679 E(ANGL)=7.675 | | E(DIHE)=2.562 E(IMPR)=3.268 E(VDW )=23.446 E(ELEC)=32.572 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=1.862 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16140.143 E(kin)=752.136 temperature=51.823 | | Etotal =-16892.280 grad(E)=11.704 E(BOND)=748.702 E(ANGL)=364.108 | | E(DIHE)=2233.023 E(IMPR)=102.062 E(VDW )=1419.530 E(ELEC)=-21793.561 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=26.304 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.394 E(kin)=30.575 temperature=2.107 | | Etotal =95.850 grad(E)=0.526 E(BOND)=19.302 E(ANGL)=17.729 | | E(DIHE)=2.587 E(IMPR)=5.809 E(VDW )=49.572 E(ELEC)=104.148 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16235.702 E(kin)=729.018 temperature=50.231 | | Etotal =-16964.720 grad(E)=11.268 E(BOND)=747.877 E(ANGL)=355.213 | | E(DIHE)=2226.565 E(IMPR)=101.113 E(VDW )=1426.358 E(ELEC)=-21852.522 | | E(HARM)=0.000 E(CDIH)=7.711 E(NCS )=0.000 E(NOE )=22.965 | | 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)=-16237.079 E(kin)=725.067 temperature=49.958 | | Etotal =-16962.146 grad(E)=11.344 E(BOND)=740.961 E(ANGL)=353.089 | | E(DIHE)=2226.189 E(IMPR)=98.743 E(VDW )=1465.738 E(ELEC)=-21878.327 | | E(HARM)=0.000 E(CDIH)=7.055 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)=4.109 E(kin)=8.656 temperature=0.596 | | Etotal =9.031 grad(E)=0.154 E(BOND)=11.612 E(ANGL)=5.315 | | E(DIHE)=1.644 E(IMPR)=2.697 E(VDW )=19.759 E(ELEC)=24.202 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16172.455 E(kin)=743.113 temperature=51.202 | | Etotal =-16915.569 grad(E)=11.584 E(BOND)=746.122 E(ANGL)=360.435 | | E(DIHE)=2230.745 E(IMPR)=100.956 E(VDW )=1434.933 E(ELEC)=-21821.816 | | E(HARM)=0.000 E(CDIH)=7.386 E(NCS )=0.000 E(NOE )=25.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.170 E(kin)=28.479 temperature=1.962 | | Etotal =85.069 grad(E)=0.470 E(BOND)=17.511 E(ANGL)=15.683 | | E(DIHE)=3.968 E(IMPR)=5.232 E(VDW )=47.359 E(ELEC)=94.990 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=1.950 | | 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 671913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16199.707 E(kin)=714.559 temperature=49.234 | | Etotal =-16914.266 grad(E)=11.730 E(BOND)=763.799 E(ANGL)=371.037 | | E(DIHE)=2226.849 E(IMPR)=99.789 E(VDW )=1365.764 E(ELEC)=-21776.603 | | E(HARM)=0.000 E(CDIH)=8.408 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16219.865 E(kin)=721.193 temperature=49.691 | | Etotal =-16941.058 grad(E)=11.417 E(BOND)=738.044 E(ANGL)=358.223 | | E(DIHE)=2228.508 E(IMPR)=98.933 E(VDW )=1386.737 E(ELEC)=-21784.440 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=25.558 | | 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)=11.243 E(kin)=5.547 temperature=0.382 | | Etotal =13.130 grad(E)=0.123 E(BOND)=11.970 E(ANGL)=6.821 | | E(DIHE)=2.188 E(IMPR)=3.402 E(VDW )=22.859 E(ELEC)=33.419 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=1.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16184.308 E(kin)=737.633 temperature=50.824 | | Etotal =-16921.941 grad(E)=11.542 E(BOND)=744.102 E(ANGL)=359.882 | | E(DIHE)=2230.186 E(IMPR)=100.450 E(VDW )=1422.884 E(ELEC)=-21812.472 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=25.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.910 E(kin)=26.572 temperature=1.831 | | Etotal =74.783 grad(E)=0.418 E(BOND)=16.675 E(ANGL)=14.036 | | E(DIHE)=3.734 E(IMPR)=4.918 E(VDW )=47.416 E(ELEC)=85.490 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 SELRPN: 849 atoms have been selected out of 4869 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 SELRPN: 4869 atoms have been selected out of 4869 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 SELRPN: 5 atoms have been selected out of 4869 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 SELRPN: 7 atoms have been selected out of 4869 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 SELRPN: 6 atoms have been selected out of 4869 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 95 atoms have been selected out of 4869 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 SELRPN: 102 atoms have been selected out of 4869 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4869 atoms have been selected out of 4869 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14607 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00430 0.01188 0.00160 ang. mom. [amu A/ps] : -33167.73472 -3068.25307 9262.78047 kin. ener. [Kcal/mol] : 0.04715 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16557.925 E(kin)=356.341 temperature=24.552 | | Etotal =-16914.266 grad(E)=11.730 E(BOND)=763.799 E(ANGL)=371.037 | | E(DIHE)=2226.849 E(IMPR)=99.789 E(VDW )=1365.764 E(ELEC)=-21776.603 | | E(HARM)=0.000 E(CDIH)=8.408 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 | ------------------------------------------------------------------------------- NBONDS: found 672627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16962.282 E(kin)=376.346 temperature=25.931 | | Etotal =-17338.628 grad(E)=8.073 E(BOND)=667.263 E(ANGL)=275.879 | | E(DIHE)=2223.953 E(IMPR)=79.542 E(VDW )=1438.652 E(ELEC)=-22053.385 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=22.721 | | 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)=-16814.372 E(kin)=412.111 temperature=28.395 | | Etotal =-17226.483 grad(E)=8.802 E(BOND)=666.090 E(ANGL)=293.288 | | E(DIHE)=2225.252 E(IMPR)=83.272 E(VDW )=1388.724 E(ELEC)=-21914.191 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=23.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.919 E(kin)=27.880 temperature=1.921 | | Etotal =103.475 grad(E)=0.758 E(BOND)=19.393 E(ANGL)=21.048 | | E(DIHE)=1.429 E(IMPR)=3.490 E(VDW )=29.977 E(ELEC)=92.647 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=1.043 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17012.651 E(kin)=369.339 temperature=25.448 | | Etotal =-17381.990 grad(E)=7.527 E(BOND)=662.555 E(ANGL)=260.152 | | E(DIHE)=2223.733 E(IMPR)=78.296 E(VDW )=1540.080 E(ELEC)=-22176.118 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=23.978 | | 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)=-16991.592 E(kin)=368.631 temperature=25.399 | | Etotal =-17360.223 grad(E)=7.907 E(BOND)=653.478 E(ANGL)=271.038 | | E(DIHE)=2225.026 E(IMPR)=77.769 E(VDW )=1509.380 E(ELEC)=-22126.910 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=23.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.379 E(kin)=7.398 temperature=0.510 | | Etotal =14.076 grad(E)=0.275 E(BOND)=11.902 E(ANGL)=6.229 | | E(DIHE)=1.081 E(IMPR)=1.885 E(VDW )=33.412 E(ELEC)=43.300 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=0.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16902.982 E(kin)=390.371 temperature=26.897 | | Etotal =-17293.353 grad(E)=8.355 E(BOND)=659.784 E(ANGL)=282.163 | | E(DIHE)=2225.139 E(IMPR)=80.521 E(VDW )=1449.052 E(ELEC)=-22020.550 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=23.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.474 E(kin)=29.810 temperature=2.054 | | Etotal =99.621 grad(E)=0.725 E(BOND)=17.281 E(ANGL)=19.096 | | E(DIHE)=1.272 E(IMPR)=3.929 E(VDW )=68.169 E(ELEC)=128.614 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=0.968 | | 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 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16994.761 E(kin)=368.957 temperature=25.422 | | Etotal =-17363.718 grad(E)=7.841 E(BOND)=656.527 E(ANGL)=266.362 | | E(DIHE)=2228.643 E(IMPR)=79.477 E(VDW )=1498.510 E(ELEC)=-22123.893 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=23.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17006.203 E(kin)=360.801 temperature=24.860 | | Etotal =-17367.005 grad(E)=7.838 E(BOND)=652.546 E(ANGL)=270.515 | | E(DIHE)=2225.188 E(IMPR)=79.161 E(VDW )=1527.623 E(ELEC)=-22152.634 | | E(HARM)=0.000 E(CDIH)=6.384 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 50 steps ----------------------- | E(kin)+E(total)=6.228 E(kin)=5.644 temperature=0.389 | | Etotal =8.750 grad(E)=0.171 E(BOND)=10.775 E(ANGL)=4.688 | | E(DIHE)=1.799 E(IMPR)=2.838 E(VDW )=17.550 E(ELEC)=23.688 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=0.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16937.389 E(kin)=380.515 temperature=26.218 | | Etotal =-17317.904 grad(E)=8.182 E(BOND)=657.371 E(ANGL)=278.280 | | E(DIHE)=2225.155 E(IMPR)=80.067 E(VDW )=1475.243 E(ELEC)=-22064.578 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=24.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.474 E(kin)=28.237 temperature=1.946 | | Etotal =88.584 grad(E)=0.648 E(BOND)=15.793 E(ANGL)=16.751 | | E(DIHE)=1.469 E(IMPR)=3.659 E(VDW )=67.620 E(ELEC)=122.848 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=0.943 | | 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 673935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16969.744 E(kin)=349.197 temperature=24.060 | | Etotal =-17318.941 grad(E)=8.332 E(BOND)=671.870 E(ANGL)=283.745 | | E(DIHE)=2228.786 E(IMPR)=84.187 E(VDW )=1458.504 E(ELEC)=-22076.875 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=25.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16990.041 E(kin)=359.489 temperature=24.769 | | Etotal =-17349.530 grad(E)=7.929 E(BOND)=652.890 E(ANGL)=275.565 | | E(DIHE)=2229.689 E(IMPR)=78.911 E(VDW )=1466.297 E(ELEC)=-22082.440 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=23.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.403 E(kin)=4.849 temperature=0.334 | | Etotal =11.937 grad(E)=0.120 E(BOND)=11.353 E(ANGL)=4.138 | | E(DIHE)=1.016 E(IMPR)=2.481 E(VDW )=13.304 E(ELEC)=24.227 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=0.785 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16950.552 E(kin)=375.258 temperature=25.856 | | Etotal =-17325.810 grad(E)=8.119 E(BOND)=656.251 E(ANGL)=277.602 | | E(DIHE)=2226.289 E(IMPR)=79.778 E(VDW )=1473.006 E(ELEC)=-22069.044 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=23.868 | | 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)=100.969 E(kin)=26.207 temperature=1.806 | | Etotal =78.157 grad(E)=0.575 E(BOND)=14.935 E(ANGL)=14.701 | | E(DIHE)=2.394 E(IMPR)=3.439 E(VDW )=59.065 E(ELEC)=107.356 | | E(HARM)=0.000 E(CDIH)=0.729 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.71650 18.73708 -8.86816 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14607 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17318.941 grad(E)=8.332 E(BOND)=671.870 E(ANGL)=283.745 | | E(DIHE)=2228.786 E(IMPR)=84.187 E(VDW )=1458.504 E(ELEC)=-22076.875 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=25.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17327.115 grad(E)=8.019 E(BOND)=667.989 E(ANGL)=280.296 | | E(DIHE)=2228.790 E(IMPR)=83.262 E(VDW )=1458.368 E(ELEC)=-22076.637 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=25.293 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17386.481 grad(E)=5.559 E(BOND)=638.084 E(ANGL)=255.226 | | E(DIHE)=2228.862 E(IMPR)=77.972 E(VDW )=1457.234 E(ELEC)=-22074.500 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=25.145 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.898 grad(E)=5.352 E(BOND)=606.832 E(ANGL)=237.197 | | E(DIHE)=2229.192 E(IMPR)=82.372 E(VDW )=1455.569 E(ELEC)=-22070.617 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=24.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.102 grad(E)=7.865 E(BOND)=584.605 E(ANGL)=234.188 | | E(DIHE)=2229.765 E(IMPR)=93.842 E(VDW )=1453.656 E(ELEC)=-22066.253 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=24.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17454.770 grad(E)=3.857 E(BOND)=591.314 E(ANGL)=234.066 | | E(DIHE)=2229.487 E(IMPR)=73.803 E(VDW )=1454.414 E(ELEC)=-22068.127 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=24.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17476.262 grad(E)=2.568 E(BOND)=579.244 E(ANGL)=228.356 | | E(DIHE)=2229.311 E(IMPR)=70.263 E(VDW )=1453.327 E(ELEC)=-22066.719 | | E(HARM)=0.000 E(CDIH)=5.451 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17488.298 grad(E)=2.793 E(BOND)=571.278 E(ANGL)=224.095 | | E(DIHE)=2229.139 E(IMPR)=70.246 E(VDW )=1451.921 E(ELEC)=-22064.619 | | E(HARM)=0.000 E(CDIH)=5.394 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17494.284 grad(E)=4.700 E(BOND)=566.362 E(ANGL)=221.042 | | E(DIHE)=2228.436 E(IMPR)=76.098 E(VDW )=1449.418 E(ELEC)=-22065.039 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=23.759 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17498.889 grad(E)=2.609 E(BOND)=567.274 E(ANGL)=221.543 | | E(DIHE)=2228.677 E(IMPR)=68.663 E(VDW )=1450.372 E(ELEC)=-22064.870 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=23.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.077 grad(E)=2.078 E(BOND)=563.582 E(ANGL)=219.274 | | E(DIHE)=2228.671 E(IMPR)=66.864 E(VDW )=1448.086 E(ELEC)=-22066.864 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=23.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17512.464 grad(E)=2.796 E(BOND)=563.078 E(ANGL)=218.949 | | E(DIHE)=2228.693 E(IMPR)=68.243 E(VDW )=1447.068 E(ELEC)=-22067.800 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=23.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17524.745 grad(E)=3.200 E(BOND)=560.906 E(ANGL)=216.930 | | E(DIHE)=2228.626 E(IMPR)=69.010 E(VDW )=1443.028 E(ELEC)=-22071.916 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=22.880 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17524.857 grad(E)=2.912 E(BOND)=560.853 E(ANGL)=216.946 | | E(DIHE)=2228.625 E(IMPR)=68.200 E(VDW )=1443.359 E(ELEC)=-22071.560 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=22.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.101 grad(E)=2.791 E(BOND)=560.587 E(ANGL)=215.796 | | E(DIHE)=2228.218 E(IMPR)=68.528 E(VDW )=1439.825 E(ELEC)=-22076.214 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=22.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.419 grad(E)=2.339 E(BOND)=560.251 E(ANGL)=215.707 | | E(DIHE)=2228.271 E(IMPR)=67.345 E(VDW )=1440.313 E(ELEC)=-22075.530 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=22.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.711 grad(E)=1.710 E(BOND)=560.006 E(ANGL)=214.018 | | E(DIHE)=2227.898 E(IMPR)=65.597 E(VDW )=1438.404 E(ELEC)=-22079.725 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=22.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.325 grad(E)=2.501 E(BOND)=561.757 E(ANGL)=213.522 | | E(DIHE)=2227.608 E(IMPR)=67.190 E(VDW )=1436.636 E(ELEC)=-22084.060 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=22.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17564.992 grad(E)=2.325 E(BOND)=564.535 E(ANGL)=212.485 | | E(DIHE)=2227.681 E(IMPR)=65.902 E(VDW )=1433.525 E(ELEC)=-22097.007 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=22.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17565.248 grad(E)=2.638 E(BOND)=565.473 E(ANGL)=212.811 | | E(DIHE)=2227.710 E(IMPR)=66.591 E(VDW )=1433.157 E(ELEC)=-22098.879 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=22.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17569.344 grad(E)=4.990 E(BOND)=571.771 E(ANGL)=213.621 | | E(DIHE)=2227.798 E(IMPR)=74.581 E(VDW )=1431.016 E(ELEC)=-22115.536 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=22.016 | | 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 =-17574.384 grad(E)=2.635 E(BOND)=567.863 E(ANGL)=212.658 | | E(DIHE)=2227.743 E(IMPR)=66.470 E(VDW )=1431.751 E(ELEC)=-22108.450 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=22.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.026 grad(E)=1.533 E(BOND)=570.974 E(ANGL)=211.860 | | E(DIHE)=2227.098 E(IMPR)=64.454 E(VDW )=1430.978 E(ELEC)=-22117.834 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=22.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17585.331 grad(E)=1.763 E(BOND)=572.215 E(ANGL)=211.988 | | E(DIHE)=2226.978 E(IMPR)=64.874 E(VDW )=1430.887 E(ELEC)=-22119.711 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=22.060 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17590.923 grad(E)=1.807 E(BOND)=571.956 E(ANGL)=210.364 | | E(DIHE)=2226.809 E(IMPR)=64.583 E(VDW )=1430.683 E(ELEC)=-22123.183 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=22.121 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17591.037 grad(E)=2.084 E(BOND)=572.098 E(ANGL)=210.218 | | E(DIHE)=2226.785 E(IMPR)=64.997 E(VDW )=1430.666 E(ELEC)=-22123.754 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=22.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.320 grad(E)=1.962 E(BOND)=571.581 E(ANGL)=209.005 | | E(DIHE)=2226.820 E(IMPR)=64.503 E(VDW )=1430.573 E(ELEC)=-22127.234 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=22.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.349 grad(E)=1.821 E(BOND)=571.543 E(ANGL)=209.041 | | E(DIHE)=2226.816 E(IMPR)=64.279 E(VDW )=1430.571 E(ELEC)=-22126.995 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=22.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17602.715 grad(E)=1.276 E(BOND)=569.602 E(ANGL)=208.412 | | E(DIHE)=2226.663 E(IMPR)=63.601 E(VDW )=1430.493 E(ELEC)=-22129.627 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=22.348 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.757 grad(E)=1.729 E(BOND)=568.704 E(ANGL)=208.891 | | E(DIHE)=2226.514 E(IMPR)=64.660 E(VDW )=1430.610 E(ELEC)=-22133.085 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=22.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-17612.037 grad(E)=2.132 E(BOND)=566.121 E(ANGL)=208.739 | | E(DIHE)=2226.596 E(IMPR)=65.512 E(VDW )=1431.104 E(ELEC)=-22138.616 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=22.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17612.488 grad(E)=1.656 E(BOND)=566.143 E(ANGL)=208.469 | | E(DIHE)=2226.555 E(IMPR)=64.507 E(VDW )=1430.946 E(ELEC)=-22137.482 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=22.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17614.997 grad(E)=2.579 E(BOND)=565.348 E(ANGL)=208.060 | | E(DIHE)=2226.434 E(IMPR)=65.551 E(VDW )=1431.845 E(ELEC)=-22141.282 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=23.103 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17616.368 grad(E)=1.494 E(BOND)=565.130 E(ANGL)=207.919 | | E(DIHE)=2226.470 E(IMPR)=63.747 E(VDW )=1431.465 E(ELEC)=-22139.868 | | E(HARM)=0.000 E(CDIH)=5.783 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.120 grad(E)=1.268 E(BOND)=564.242 E(ANGL)=207.165 | | E(DIHE)=2226.361 E(IMPR)=63.043 E(VDW )=1432.120 E(ELEC)=-22141.846 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=23.108 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17620.260 grad(E)=1.525 E(BOND)=564.184 E(ANGL)=207.091 | | E(DIHE)=2226.343 E(IMPR)=63.334 E(VDW )=1432.289 E(ELEC)=-22142.308 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=23.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.729 grad(E)=1.605 E(BOND)=563.429 E(ANGL)=206.475 | | E(DIHE)=2225.925 E(IMPR)=63.310 E(VDW )=1433.435 E(ELEC)=-22145.956 | | E(HARM)=0.000 E(CDIH)=5.417 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17624.829 grad(E)=1.865 E(BOND)=563.441 E(ANGL)=206.465 | | E(DIHE)=2225.857 E(IMPR)=63.708 E(VDW )=1433.652 E(ELEC)=-22146.589 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=23.255 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17629.895 grad(E)=1.371 E(BOND)=563.945 E(ANGL)=206.342 | | E(DIHE)=2225.559 E(IMPR)=62.821 E(VDW )=1435.238 E(ELEC)=-22152.522 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=23.354 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17629.955 grad(E)=1.521 E(BOND)=564.121 E(ANGL)=206.414 | | E(DIHE)=2225.527 E(IMPR)=63.039 E(VDW )=1435.449 E(ELEC)=-22153.241 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=23.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17634.273 grad(E)=1.379 E(BOND)=564.718 E(ANGL)=206.003 | | E(DIHE)=2225.779 E(IMPR)=62.483 E(VDW )=1436.795 E(ELEC)=-22159.150 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=23.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17634.603 grad(E)=1.796 E(BOND)=565.228 E(ANGL)=206.060 | | E(DIHE)=2225.882 E(IMPR)=62.929 E(VDW )=1437.322 E(ELEC)=-22161.287 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=23.427 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17638.376 grad(E)=1.732 E(BOND)=567.341 E(ANGL)=206.150 | | E(DIHE)=2225.927 E(IMPR)=62.749 E(VDW )=1439.306 E(ELEC)=-22169.293 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=23.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17638.514 grad(E)=1.430 E(BOND)=566.870 E(ANGL)=206.042 | | E(DIHE)=2225.916 E(IMPR)=62.303 E(VDW )=1438.971 E(ELEC)=-22168.029 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=23.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.220 grad(E)=0.976 E(BOND)=567.267 E(ANGL)=205.561 | | E(DIHE)=2225.508 E(IMPR)=62.226 E(VDW )=1440.033 E(ELEC)=-22171.742 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=23.404 | | 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= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-17643.428 grad(E)=1.331 E(BOND)=568.508 E(ANGL)=205.597 | | E(DIHE)=2225.146 E(IMPR)=62.957 E(VDW )=1441.166 E(ELEC)=-22175.376 | | E(HARM)=0.000 E(CDIH)=5.198 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17647.092 grad(E)=1.577 E(BOND)=569.800 E(ANGL)=204.182 | | E(DIHE)=2225.266 E(IMPR)=63.088 E(VDW )=1443.532 E(ELEC)=-22181.718 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=23.288 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17647.164 grad(E)=1.375 E(BOND)=569.503 E(ANGL)=204.275 | | E(DIHE)=2225.245 E(IMPR)=62.803 E(VDW )=1443.227 E(ELEC)=-22180.947 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=23.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17649.693 grad(E)=1.748 E(BOND)=570.595 E(ANGL)=203.498 | | E(DIHE)=2225.634 E(IMPR)=62.586 E(VDW )=1445.589 E(ELEC)=-22186.806 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=23.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17649.988 grad(E)=1.277 E(BOND)=570.125 E(ANGL)=203.563 | | E(DIHE)=2225.533 E(IMPR)=62.103 E(VDW )=1444.991 E(ELEC)=-22185.379 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=23.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17652.826 grad(E)=1.202 E(BOND)=570.231 E(ANGL)=203.620 | | E(DIHE)=2225.259 E(IMPR)=61.927 E(VDW )=1446.565 E(ELEC)=-22189.373 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=23.145 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17652.909 grad(E)=1.421 E(BOND)=570.356 E(ANGL)=203.705 | | E(DIHE)=2225.209 E(IMPR)=62.180 E(VDW )=1446.897 E(ELEC)=-22190.179 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=23.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17655.631 grad(E)=1.438 E(BOND)=570.062 E(ANGL)=204.267 | | E(DIHE)=2224.704 E(IMPR)=62.293 E(VDW )=1448.790 E(ELEC)=-22194.379 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=23.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17655.644 grad(E)=1.344 E(BOND)=570.047 E(ANGL)=204.206 | | E(DIHE)=2224.735 E(IMPR)=62.168 E(VDW )=1448.665 E(ELEC)=-22194.112 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=23.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17658.906 grad(E)=0.870 E(BOND)=568.662 E(ANGL)=203.957 | | E(DIHE)=2224.659 E(IMPR)=61.613 E(VDW )=1450.126 E(ELEC)=-22196.548 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=23.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17659.309 grad(E)=1.119 E(BOND)=568.315 E(ANGL)=204.083 | | E(DIHE)=2224.641 E(IMPR)=61.884 E(VDW )=1450.893 E(ELEC)=-22197.752 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=22.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17661.924 grad(E)=1.104 E(BOND)=566.587 E(ANGL)=203.097 | | E(DIHE)=2224.591 E(IMPR)=61.771 E(VDW )=1452.622 E(ELEC)=-22199.572 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=22.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17661.927 grad(E)=1.138 E(BOND)=566.555 E(ANGL)=203.081 | | E(DIHE)=2224.590 E(IMPR)=61.805 E(VDW )=1452.679 E(ELEC)=-22199.629 | | E(HARM)=0.000 E(CDIH)=6.057 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17662.825 grad(E)=1.837 E(BOND)=566.004 E(ANGL)=202.926 | | E(DIHE)=2224.384 E(IMPR)=62.842 E(VDW )=1454.590 E(ELEC)=-22202.436 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=22.885 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17663.507 grad(E)=1.012 E(BOND)=566.043 E(ANGL)=202.879 | | E(DIHE)=2224.461 E(IMPR)=61.709 E(VDW )=1453.815 E(ELEC)=-22201.324 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=22.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17665.296 grad(E)=0.700 E(BOND)=566.140 E(ANGL)=203.024 | | E(DIHE)=2224.377 E(IMPR)=61.476 E(VDW )=1454.696 E(ELEC)=-22203.602 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=22.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17665.710 grad(E)=0.962 E(BOND)=566.501 E(ANGL)=203.326 | | E(DIHE)=2224.327 E(IMPR)=61.692 E(VDW )=1455.394 E(ELEC)=-22205.343 | | E(HARM)=0.000 E(CDIH)=5.543 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17667.961 grad(E)=1.075 E(BOND)=567.084 E(ANGL)=203.276 | | E(DIHE)=2224.298 E(IMPR)=61.483 E(VDW )=1456.906 E(ELEC)=-22209.514 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=22.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17668.001 grad(E)=1.231 E(BOND)=567.250 E(ANGL)=203.319 | | E(DIHE)=2224.296 E(IMPR)=61.610 E(VDW )=1457.148 E(ELEC)=-22210.154 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=22.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17669.714 grad(E)=1.336 E(BOND)=567.937 E(ANGL)=203.175 | | E(DIHE)=2224.359 E(IMPR)=61.355 E(VDW )=1459.017 E(ELEC)=-22214.395 | | E(HARM)=0.000 E(CDIH)=6.068 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17669.830 grad(E)=1.037 E(BOND)=567.721 E(ANGL)=203.139 | | E(DIHE)=2224.343 E(IMPR)=61.109 E(VDW )=1458.629 E(ELEC)=-22213.540 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=22.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17671.604 grad(E)=0.767 E(BOND)=567.644 E(ANGL)=202.793 | | E(DIHE)=2224.322 E(IMPR)=60.914 E(VDW )=1459.796 E(ELEC)=-22215.753 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=22.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17671.887 grad(E)=1.055 E(BOND)=567.805 E(ANGL)=202.720 | | E(DIHE)=2224.320 E(IMPR)=61.176 E(VDW )=1460.506 E(ELEC)=-22217.057 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=22.763 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17673.237 grad(E)=1.394 E(BOND)=568.660 E(ANGL)=202.483 | | E(DIHE)=2224.262 E(IMPR)=61.710 E(VDW )=1462.562 E(ELEC)=-22221.413 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=22.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17673.418 grad(E)=1.002 E(BOND)=568.345 E(ANGL)=202.481 | | E(DIHE)=2224.274 E(IMPR)=61.229 E(VDW )=1462.024 E(ELEC)=-22220.299 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=22.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17675.243 grad(E)=0.705 E(BOND)=569.075 E(ANGL)=202.149 | | E(DIHE)=2224.370 E(IMPR)=61.018 E(VDW )=1463.457 E(ELEC)=-22223.903 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=22.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17675.448 grad(E)=0.922 E(BOND)=569.600 E(ANGL)=202.106 | | E(DIHE)=2224.422 E(IMPR)=61.231 E(VDW )=1464.144 E(ELEC)=-22225.580 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=22.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17677.173 grad(E)=0.961 E(BOND)=570.386 E(ANGL)=202.122 | | E(DIHE)=2224.268 E(IMPR)=61.351 E(VDW )=1465.896 E(ELEC)=-22230.055 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=22.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17677.173 grad(E)=0.967 E(BOND)=570.393 E(ANGL)=202.123 | | E(DIHE)=2224.268 E(IMPR)=61.357 E(VDW )=1465.906 E(ELEC)=-22230.081 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=22.862 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17678.607 grad(E)=1.073 E(BOND)=570.190 E(ANGL)=202.249 | | E(DIHE)=2223.962 E(IMPR)=61.749 E(VDW )=1467.705 E(ELEC)=-22233.312 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=22.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17678.649 grad(E)=0.908 E(BOND)=570.168 E(ANGL)=202.194 | | E(DIHE)=2224.004 E(IMPR)=61.543 E(VDW )=1467.440 E(ELEC)=-22232.847 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=22.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17680.184 grad(E)=0.747 E(BOND)=569.200 E(ANGL)=202.198 | | E(DIHE)=2223.971 E(IMPR)=61.430 E(VDW )=1468.849 E(ELEC)=-22234.571 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=23.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17680.236 grad(E)=0.890 E(BOND)=569.058 E(ANGL)=202.248 | | E(DIHE)=2223.966 E(IMPR)=61.551 E(VDW )=1469.169 E(ELEC)=-22234.952 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=23.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17681.234 grad(E)=1.349 E(BOND)=568.080 E(ANGL)=202.084 | | E(DIHE)=2223.974 E(IMPR)=61.824 E(VDW )=1471.011 E(ELEC)=-22237.064 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=23.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17681.370 grad(E)=0.975 E(BOND)=568.265 E(ANGL)=202.080 | | E(DIHE)=2223.970 E(IMPR)=61.487 E(VDW )=1470.528 E(ELEC)=-22236.522 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=23.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17682.756 grad(E)=0.615 E(BOND)=567.794 E(ANGL)=201.899 | | E(DIHE)=2223.906 E(IMPR)=61.096 E(VDW )=1471.915 E(ELEC)=-22238.387 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=23.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17682.829 grad(E)=0.739 E(BOND)=567.751 E(ANGL)=201.904 | | E(DIHE)=2223.891 E(IMPR)=61.139 E(VDW )=1472.322 E(ELEC)=-22238.920 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=23.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17684.021 grad(E)=0.577 E(BOND)=567.552 E(ANGL)=202.002 | | E(DIHE)=2223.810 E(IMPR)=61.138 E(VDW )=1473.325 E(ELEC)=-22240.849 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=23.249 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-17684.280 grad(E)=0.841 E(BOND)=567.598 E(ANGL)=202.203 | | E(DIHE)=2223.757 E(IMPR)=61.389 E(VDW )=1474.076 E(ELEC)=-22242.258 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=23.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17684.977 grad(E)=1.345 E(BOND)=567.532 E(ANGL)=202.217 | | E(DIHE)=2223.790 E(IMPR)=61.977 E(VDW )=1475.894 E(ELEC)=-22245.292 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=23.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17685.235 grad(E)=0.837 E(BOND)=567.475 E(ANGL)=202.165 | | E(DIHE)=2223.776 E(IMPR)=61.424 E(VDW )=1475.263 E(ELEC)=-22244.256 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=23.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17686.539 grad(E)=0.593 E(BOND)=567.210 E(ANGL)=201.648 | | E(DIHE)=2223.885 E(IMPR)=61.302 E(VDW )=1476.519 E(ELEC)=-22246.101 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=23.348 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17686.753 grad(E)=0.804 E(BOND)=567.222 E(ANGL)=201.457 | | E(DIHE)=2223.960 E(IMPR)=61.470 E(VDW )=1477.293 E(ELEC)=-22247.207 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=23.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17687.958 grad(E)=0.996 E(BOND)=567.681 E(ANGL)=200.830 | | E(DIHE)=2223.802 E(IMPR)=62.070 E(VDW )=1479.361 E(ELEC)=-22250.806 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=23.328 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17687.982 grad(E)=0.868 E(BOND)=567.587 E(ANGL)=200.884 | | E(DIHE)=2223.819 E(IMPR)=61.895 E(VDW )=1479.102 E(ELEC)=-22250.365 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=23.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17689.156 grad(E)=0.822 E(BOND)=568.520 E(ANGL)=200.636 | | E(DIHE)=2223.644 E(IMPR)=62.093 E(VDW )=1481.057 E(ELEC)=-22254.117 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=23.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17689.159 grad(E)=0.786 E(BOND)=568.468 E(ANGL)=200.639 | | E(DIHE)=2223.651 E(IMPR)=62.055 E(VDW )=1480.973 E(ELEC)=-22253.958 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=23.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17690.186 grad(E)=0.780 E(BOND)=569.171 E(ANGL)=200.691 | | E(DIHE)=2223.631 E(IMPR)=62.122 E(VDW )=1482.630 E(ELEC)=-22257.380 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=23.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17690.190 grad(E)=0.830 E(BOND)=569.232 E(ANGL)=200.704 | | E(DIHE)=2223.631 E(IMPR)=62.165 E(VDW )=1482.743 E(ELEC)=-22257.609 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=23.212 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17691.110 grad(E)=0.852 E(BOND)=569.848 E(ANGL)=200.817 | | E(DIHE)=2223.681 E(IMPR)=62.182 E(VDW )=1484.548 E(ELEC)=-22261.164 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=23.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17691.120 grad(E)=0.765 E(BOND)=569.767 E(ANGL)=200.794 | | E(DIHE)=2223.675 E(IMPR)=62.117 E(VDW )=1484.370 E(ELEC)=-22260.819 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=23.183 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17692.192 grad(E)=0.524 E(BOND)=569.967 E(ANGL)=200.700 | | E(DIHE)=2223.666 E(IMPR)=61.765 E(VDW )=1485.727 E(ELEC)=-22263.066 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=23.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17692.348 grad(E)=0.695 E(BOND)=570.205 E(ANGL)=200.722 | | E(DIHE)=2223.672 E(IMPR)=61.773 E(VDW )=1486.490 E(ELEC)=-22264.305 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=23.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17693.698 grad(E)=0.533 E(BOND)=570.222 E(ANGL)=200.635 | | E(DIHE)=2223.532 E(IMPR)=61.639 E(VDW )=1488.137 E(ELEC)=-22266.873 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=23.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17693.865 grad(E)=0.719 E(BOND)=570.408 E(ANGL)=200.710 | | E(DIHE)=2223.470 E(IMPR)=61.740 E(VDW )=1488.973 E(ELEC)=-22268.142 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=23.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-17694.422 grad(E)=1.485 E(BOND)=570.361 E(ANGL)=200.754 | | E(DIHE)=2223.426 E(IMPR)=62.471 E(VDW )=1491.897 E(ELEC)=-22272.281 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0002 ----------------------- | Etotal =-17694.794 grad(E)=0.866 E(BOND)=570.265 E(ANGL)=200.658 | | E(DIHE)=2223.440 E(IMPR)=61.819 E(VDW )=1490.751 E(ELEC)=-22270.681 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=23.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17695.769 grad(E)=0.613 E(BOND)=570.202 E(ANGL)=200.615 | | E(DIHE)=2223.426 E(IMPR)=61.724 E(VDW )=1492.630 E(ELEC)=-22273.337 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=23.072 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17695.771 grad(E)=0.643 E(BOND)=570.210 E(ANGL)=200.621 | | E(DIHE)=2223.425 E(IMPR)=61.744 E(VDW )=1492.726 E(ELEC)=-22273.472 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=23.071 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17696.554 grad(E)=0.513 E(BOND)=570.021 E(ANGL)=200.322 | | E(DIHE)=2223.427 E(IMPR)=61.849 E(VDW )=1493.832 E(ELEC)=-22274.922 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=23.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17696.758 grad(E)=0.772 E(BOND)=569.992 E(ANGL)=200.157 | | E(DIHE)=2223.432 E(IMPR)=62.147 E(VDW )=1494.765 E(ELEC)=-22276.128 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17697.322 grad(E)=1.014 E(BOND)=569.706 E(ANGL)=199.958 | | E(DIHE)=2223.287 E(IMPR)=62.528 E(VDW )=1496.885 E(ELEC)=-22278.472 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=23.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17697.449 grad(E)=0.670 E(BOND)=569.745 E(ANGL)=199.985 | | E(DIHE)=2223.329 E(IMPR)=62.208 E(VDW )=1496.243 E(ELEC)=-22277.769 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=23.025 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17698.216 grad(E)=0.496 E(BOND)=569.308 E(ANGL)=200.034 | | E(DIHE)=2223.156 E(IMPR)=62.068 E(VDW )=1497.467 E(ELEC)=-22279.043 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=23.025 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17698.440 grad(E)=0.725 E(BOND)=569.043 E(ANGL)=200.168 | | E(DIHE)=2223.004 E(IMPR)=62.169 E(VDW )=1498.583 E(ELEC)=-22280.190 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=23.025 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17699.172 grad(E)=0.877 E(BOND)=568.996 E(ANGL)=200.550 | | E(DIHE)=2222.937 E(IMPR)=61.982 E(VDW )=1501.026 E(ELEC)=-22283.509 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=23.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17699.225 grad(E)=0.679 E(BOND)=568.966 E(ANGL)=200.446 | | E(DIHE)=2222.949 E(IMPR)=61.888 E(VDW )=1500.516 E(ELEC)=-22282.823 | | E(HARM)=0.000 E(CDIH)=5.792 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17700.127 grad(E)=0.510 E(BOND)=569.440 E(ANGL)=200.508 | | E(DIHE)=2222.988 E(IMPR)=61.648 E(VDW )=1502.223 E(ELEC)=-22285.800 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=23.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17700.224 grad(E)=0.673 E(BOND)=569.737 E(ANGL)=200.590 | | E(DIHE)=2223.009 E(IMPR)=61.697 E(VDW )=1502.999 E(ELEC)=-22287.139 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=23.072 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17701.130 grad(E)=0.749 E(BOND)=570.768 E(ANGL)=200.471 | | E(DIHE)=2222.975 E(IMPR)=61.605 E(VDW )=1505.405 E(ELEC)=-22291.194 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=23.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17701.135 grad(E)=0.695 E(BOND)=570.679 E(ANGL)=200.469 | | E(DIHE)=2222.976 E(IMPR)=61.576 E(VDW )=1505.236 E(ELEC)=-22290.913 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=23.095 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17701.713 grad(E)=1.015 E(BOND)=571.021 E(ANGL)=200.156 | | E(DIHE)=2222.931 E(IMPR)=61.690 E(VDW )=1507.452 E(ELEC)=-22293.769 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=23.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17701.802 grad(E)=0.719 E(BOND)=570.889 E(ANGL)=200.211 | | E(DIHE)=2222.942 E(IMPR)=61.492 E(VDW )=1506.855 E(ELEC)=-22293.007 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=23.095 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17702.645 grad(E)=0.504 E(BOND)=570.917 E(ANGL)=199.992 | | E(DIHE)=2222.886 E(IMPR)=61.211 E(VDW )=1508.456 E(ELEC)=-22294.919 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=23.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17702.708 grad(E)=0.634 E(BOND)=570.997 E(ANGL)=199.955 | | E(DIHE)=2222.870 E(IMPR)=61.223 E(VDW )=1509.034 E(ELEC)=-22295.600 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=23.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17703.379 grad(E)=0.762 E(BOND)=571.394 E(ANGL)=200.060 | | E(DIHE)=2222.955 E(IMPR)=61.142 E(VDW )=1510.566 E(ELEC)=-22298.275 | | E(HARM)=0.000 E(CDIH)=5.721 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17703.380 grad(E)=0.729 E(BOND)=571.371 E(ANGL)=200.051 | | E(DIHE)=2222.951 E(IMPR)=61.126 E(VDW )=1510.499 E(ELEC)=-22298.158 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=23.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17704.241 grad(E)=0.484 E(BOND)=571.797 E(ANGL)=200.289 | | E(DIHE)=2223.099 E(IMPR)=60.806 E(VDW )=1511.851 E(ELEC)=-22300.793 | | E(HARM)=0.000 E(CDIH)=5.695 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17704.314 grad(E)=0.611 E(BOND)=572.038 E(ANGL)=200.434 | | E(DIHE)=2223.159 E(IMPR)=60.801 E(VDW )=1512.385 E(ELEC)=-22301.817 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=22.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17705.171 grad(E)=0.500 E(BOND)=571.986 E(ANGL)=200.567 | | E(DIHE)=2223.068 E(IMPR)=60.702 E(VDW )=1513.695 E(ELEC)=-22303.779 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=22.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17705.265 grad(E)=0.673 E(BOND)=572.041 E(ANGL)=200.680 | | E(DIHE)=2223.032 E(IMPR)=60.805 E(VDW )=1514.301 E(ELEC)=-22304.671 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=22.957 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17705.915 grad(E)=0.892 E(BOND)=571.623 E(ANGL)=200.367 | | E(DIHE)=2223.047 E(IMPR)=60.931 E(VDW )=1516.114 E(ELEC)=-22306.529 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=22.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17705.987 grad(E)=0.659 E(BOND)=571.676 E(ANGL)=200.409 | | E(DIHE)=2223.042 E(IMPR)=60.761 E(VDW )=1515.674 E(ELEC)=-22306.085 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=22.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17706.676 grad(E)=0.609 E(BOND)=571.193 E(ANGL)=199.800 | | E(DIHE)=2223.033 E(IMPR)=60.894 E(VDW )=1516.871 E(ELEC)=-22307.073 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=22.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17706.676 grad(E)=0.603 E(BOND)=571.197 E(ANGL)=199.805 | | E(DIHE)=2223.033 E(IMPR)=60.889 E(VDW )=1516.859 E(ELEC)=-22307.063 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=22.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17707.309 grad(E)=0.571 E(BOND)=571.021 E(ANGL)=199.566 | | E(DIHE)=2222.948 E(IMPR)=60.872 E(VDW )=1517.840 E(ELEC)=-22308.223 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=22.961 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17707.315 grad(E)=0.631 E(BOND)=571.017 E(ANGL)=199.548 | | E(DIHE)=2222.939 E(IMPR)=60.907 E(VDW )=1517.952 E(ELEC)=-22308.353 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=22.962 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17707.909 grad(E)=0.646 E(BOND)=571.006 E(ANGL)=199.851 | | E(DIHE)=2222.798 E(IMPR)=60.778 E(VDW )=1519.045 E(ELEC)=-22310.095 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=22.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17707.912 grad(E)=0.601 E(BOND)=570.999 E(ANGL)=199.825 | | E(DIHE)=2222.807 E(IMPR)=60.759 E(VDW )=1518.971 E(ELEC)=-22309.978 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=22.971 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17708.591 grad(E)=0.526 E(BOND)=570.934 E(ANGL)=200.263 | | E(DIHE)=2222.787 E(IMPR)=60.457 E(VDW )=1519.882 E(ELEC)=-22311.627 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=22.982 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17708.637 grad(E)=0.674 E(BOND)=570.960 E(ANGL)=200.442 | | E(DIHE)=2222.782 E(IMPR)=60.451 E(VDW )=1520.194 E(ELEC)=-22312.183 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17709.169 grad(E)=0.784 E(BOND)=571.070 E(ANGL)=200.671 | | E(DIHE)=2222.864 E(IMPR)=60.258 E(VDW )=1521.364 E(ELEC)=-22314.136 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=23.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17709.210 grad(E)=0.603 E(BOND)=571.021 E(ANGL)=200.607 | | E(DIHE)=2222.846 E(IMPR)=60.193 E(VDW )=1521.115 E(ELEC)=-22313.726 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=23.001 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17709.878 grad(E)=0.392 E(BOND)=571.117 E(ANGL)=200.261 | | E(DIHE)=2222.822 E(IMPR)=60.051 E(VDW )=1521.880 E(ELEC)=-22314.759 | | E(HARM)=0.000 E(CDIH)=5.734 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17710.055 grad(E)=0.514 E(BOND)=571.325 E(ANGL)=200.058 | | E(DIHE)=2222.805 E(IMPR)=60.079 E(VDW )=1522.537 E(ELEC)=-22315.627 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=23.028 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17710.840 grad(E)=0.454 E(BOND)=571.700 E(ANGL)=199.789 | | E(DIHE)=2222.807 E(IMPR)=60.078 E(VDW )=1523.692 E(ELEC)=-22317.644 | | E(HARM)=0.000 E(CDIH)=5.699 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17710.907 grad(E)=0.599 E(BOND)=571.928 E(ANGL)=199.736 | | E(DIHE)=2222.810 E(IMPR)=60.169 E(VDW )=1524.148 E(ELEC)=-22318.427 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=23.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17710.966 grad(E)=1.312 E(BOND)=572.865 E(ANGL)=199.963 | | E(DIHE)=2222.759 E(IMPR)=60.712 E(VDW )=1525.773 E(ELEC)=-22321.727 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=23.035 | | 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= 144 ------ stepsize= -0.0002 ----------------------- | Etotal =-17711.348 grad(E)=0.616 E(BOND)=572.358 E(ANGL)=199.816 | | E(DIHE)=2222.782 E(IMPR)=60.146 E(VDW )=1524.984 E(ELEC)=-22320.139 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=23.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17711.942 grad(E)=0.411 E(BOND)=572.759 E(ANGL)=199.985 | | E(DIHE)=2222.697 E(IMPR)=59.997 E(VDW )=1525.802 E(ELEC)=-22321.868 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=23.025 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17712.023 grad(E)=0.537 E(BOND)=573.039 E(ANGL)=200.116 | | E(DIHE)=2222.654 E(IMPR)=60.034 E(VDW )=1526.241 E(ELEC)=-22322.784 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=23.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17712.578 grad(E)=0.539 E(BOND)=573.125 E(ANGL)=200.083 | | E(DIHE)=2222.570 E(IMPR)=59.938 E(VDW )=1527.176 E(ELEC)=-22324.126 | | E(HARM)=0.000 E(CDIH)=5.663 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17712.581 grad(E)=0.583 E(BOND)=573.143 E(ANGL)=200.087 | | E(DIHE)=2222.564 E(IMPR)=59.955 E(VDW )=1527.257 E(ELEC)=-22324.241 | | E(HARM)=0.000 E(CDIH)=5.664 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.097 grad(E)=0.594 E(BOND)=572.842 E(ANGL)=199.900 | | E(DIHE)=2222.643 E(IMPR)=59.907 E(VDW )=1528.191 E(ELEC)=-22325.191 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=22.952 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17713.100 grad(E)=0.550 E(BOND)=572.855 E(ANGL)=199.907 | | E(DIHE)=2222.637 E(IMPR)=59.886 E(VDW )=1528.124 E(ELEC)=-22325.124 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=22.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.640 grad(E)=0.447 E(BOND)=572.466 E(ANGL)=199.803 | | E(DIHE)=2222.717 E(IMPR)=59.863 E(VDW )=1528.844 E(ELEC)=-22325.897 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=22.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17713.658 grad(E)=0.530 E(BOND)=572.406 E(ANGL)=199.796 | | E(DIHE)=2222.737 E(IMPR)=59.912 E(VDW )=1529.002 E(ELEC)=-22326.065 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=22.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17714.167 grad(E)=0.572 E(BOND)=572.121 E(ANGL)=199.816 | | E(DIHE)=2222.680 E(IMPR)=60.055 E(VDW )=1529.828 E(ELEC)=-22327.204 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=22.889 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17714.167 grad(E)=0.560 E(BOND)=572.125 E(ANGL)=199.815 | | E(DIHE)=2222.681 E(IMPR)=60.046 E(VDW )=1529.811 E(ELEC)=-22327.182 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=22.889 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17714.681 grad(E)=0.473 E(BOND)=571.947 E(ANGL)=199.858 | | E(DIHE)=2222.708 E(IMPR)=60.005 E(VDW )=1530.598 E(ELEC)=-22328.358 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=22.877 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17714.681 grad(E)=0.476 E(BOND)=571.947 E(ANGL)=199.859 | | E(DIHE)=2222.708 E(IMPR)=60.007 E(VDW )=1530.603 E(ELEC)=-22328.366 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=22.877 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.190 grad(E)=0.370 E(BOND)=571.745 E(ANGL)=199.729 | | E(DIHE)=2222.755 E(IMPR)=59.937 E(VDW )=1531.131 E(ELEC)=-22329.045 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=22.876 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17715.278 grad(E)=0.521 E(BOND)=571.693 E(ANGL)=199.696 | | E(DIHE)=2222.787 E(IMPR)=59.991 E(VDW )=1531.466 E(ELEC)=-22329.468 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=22.876 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17715.472 grad(E)=0.976 E(BOND)=571.584 E(ANGL)=199.476 | | E(DIHE)=2222.768 E(IMPR)=60.293 E(VDW )=1532.312 E(ELEC)=-22330.405 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=22.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17715.635 grad(E)=0.543 E(BOND)=571.593 E(ANGL)=199.541 | | E(DIHE)=2222.775 E(IMPR)=59.995 E(VDW )=1531.968 E(ELEC)=-22330.029 | | E(HARM)=0.000 E(CDIH)=5.652 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17716.118 grad(E)=0.376 E(BOND)=571.699 E(ANGL)=199.395 | | E(DIHE)=2222.755 E(IMPR)=59.880 E(VDW )=1532.504 E(ELEC)=-22330.834 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=22.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17716.187 grad(E)=0.500 E(BOND)=571.815 E(ANGL)=199.351 | | E(DIHE)=2222.746 E(IMPR)=59.909 E(VDW )=1532.801 E(ELEC)=-22331.273 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=22.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17716.582 grad(E)=0.634 E(BOND)=572.475 E(ANGL)=199.272 | | E(DIHE)=2222.740 E(IMPR)=59.983 E(VDW )=1533.499 E(ELEC)=-22333.066 | | E(HARM)=0.000 E(CDIH)=5.627 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17716.592 grad(E)=0.544 E(BOND)=572.374 E(ANGL)=199.275 | | E(DIHE)=2222.740 E(IMPR)=59.931 E(VDW )=1533.403 E(ELEC)=-22332.823 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=22.885 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17717.066 grad(E)=0.404 E(BOND)=572.967 E(ANGL)=199.204 | | E(DIHE)=2222.709 E(IMPR)=59.953 E(VDW )=1534.006 E(ELEC)=-22334.489 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=22.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17717.081 grad(E)=0.477 E(BOND)=573.113 E(ANGL)=199.204 | | E(DIHE)=2222.703 E(IMPR)=60.003 E(VDW )=1534.134 E(ELEC)=-22334.840 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=22.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17717.565 grad(E)=0.357 E(BOND)=573.330 E(ANGL)=199.164 | | E(DIHE)=2222.622 E(IMPR)=59.993 E(VDW )=1534.728 E(ELEC)=-22336.013 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=22.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17717.614 grad(E)=0.467 E(BOND)=573.469 E(ANGL)=199.175 | | E(DIHE)=2222.590 E(IMPR)=60.068 E(VDW )=1534.989 E(ELEC)=-22336.521 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=22.961 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17718.023 grad(E)=0.634 E(BOND)=573.245 E(ANGL)=199.010 | | E(DIHE)=2222.513 E(IMPR)=60.074 E(VDW )=1535.826 E(ELEC)=-22337.317 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=23.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17718.041 grad(E)=0.521 E(BOND)=573.262 E(ANGL)=199.025 | | E(DIHE)=2222.526 E(IMPR)=60.023 E(VDW )=1535.682 E(ELEC)=-22337.183 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=23.001 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17718.415 grad(E)=0.516 E(BOND)=573.080 E(ANGL)=198.917 | | E(DIHE)=2222.603 E(IMPR)=59.905 E(VDW )=1536.327 E(ELEC)=-22337.918 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17718.421 grad(E)=0.456 E(BOND)=573.091 E(ANGL)=198.923 | | E(DIHE)=2222.594 E(IMPR)=59.888 E(VDW )=1536.255 E(ELEC)=-22337.837 | | E(HARM)=0.000 E(CDIH)=5.627 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17718.805 grad(E)=0.380 E(BOND)=573.118 E(ANGL)=198.951 | | E(DIHE)=2222.580 E(IMPR)=59.844 E(VDW )=1536.642 E(ELEC)=-22338.649 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=23.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17718.851 grad(E)=0.519 E(BOND)=573.169 E(ANGL)=198.988 | | E(DIHE)=2222.575 E(IMPR)=59.897 E(VDW )=1536.832 E(ELEC)=-22339.042 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=23.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17719.170 grad(E)=0.579 E(BOND)=573.312 E(ANGL)=199.155 | | E(DIHE)=2222.560 E(IMPR)=59.898 E(VDW )=1537.347 E(ELEC)=-22340.190 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=23.104 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17719.193 grad(E)=0.448 E(BOND)=573.268 E(ANGL)=199.110 | | E(DIHE)=2222.563 E(IMPR)=59.837 E(VDW )=1537.240 E(ELEC)=-22339.955 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=23.098 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17719.555 grad(E)=0.342 E(BOND)=573.148 E(ANGL)=199.108 | | E(DIHE)=2222.574 E(IMPR)=59.854 E(VDW )=1537.521 E(ELEC)=-22340.474 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=23.109 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17719.635 grad(E)=0.493 E(BOND)=573.115 E(ANGL)=199.142 | | E(DIHE)=2222.584 E(IMPR)=59.954 E(VDW )=1537.733 E(ELEC)=-22340.856 | | E(HARM)=0.000 E(CDIH)=5.575 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17719.832 grad(E)=0.728 E(BOND)=572.838 E(ANGL)=198.926 | | E(DIHE)=2222.541 E(IMPR)=60.383 E(VDW )=1538.160 E(ELEC)=-22341.370 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=23.145 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17719.920 grad(E)=0.434 E(BOND)=572.913 E(ANGL)=198.988 | | E(DIHE)=2222.555 E(IMPR)=60.116 E(VDW )=1538.006 E(ELEC)=-22341.187 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=23.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17720.256 grad(E)=0.298 E(BOND)=572.667 E(ANGL)=198.734 | | E(DIHE)=2222.579 E(IMPR)=60.083 E(VDW )=1538.191 E(ELEC)=-22341.237 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=23.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-17720.387 grad(E)=0.402 E(BOND)=572.478 E(ANGL)=198.502 | | E(DIHE)=2222.608 E(IMPR)=60.141 E(VDW )=1538.403 E(ELEC)=-22341.289 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=23.173 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17720.812 grad(E)=0.422 E(BOND)=572.443 E(ANGL)=198.697 | | E(DIHE)=2222.570 E(IMPR)=59.990 E(VDW )=1538.692 E(ELEC)=-22341.981 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=23.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17720.814 grad(E)=0.452 E(BOND)=572.448 E(ANGL)=198.716 | | E(DIHE)=2222.568 E(IMPR)=59.993 E(VDW )=1538.714 E(ELEC)=-22342.031 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=23.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17721.148 grad(E)=0.616 E(BOND)=572.654 E(ANGL)=199.127 | | E(DIHE)=2222.520 E(IMPR)=59.877 E(VDW )=1538.937 E(ELEC)=-22343.049 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=23.212 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17721.165 grad(E)=0.498 E(BOND)=572.601 E(ANGL)=199.041 | | E(DIHE)=2222.528 E(IMPR)=59.851 E(VDW )=1538.895 E(ELEC)=-22342.866 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=23.210 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17721.487 grad(E)=0.467 E(BOND)=572.818 E(ANGL)=199.270 | | E(DIHE)=2222.501 E(IMPR)=59.762 E(VDW )=1538.995 E(ELEC)=-22343.639 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=23.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17721.489 grad(E)=0.431 E(BOND)=572.797 E(ANGL)=199.250 | | E(DIHE)=2222.502 E(IMPR)=59.752 E(VDW )=1538.987 E(ELEC)=-22343.582 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=23.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17721.809 grad(E)=0.339 E(BOND)=572.842 E(ANGL)=199.198 | | E(DIHE)=2222.476 E(IMPR)=59.740 E(VDW )=1538.972 E(ELEC)=-22343.845 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=23.201 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17721.842 grad(E)=0.450 E(BOND)=572.890 E(ANGL)=199.192 | | E(DIHE)=2222.465 E(IMPR)=59.795 E(VDW )=1538.967 E(ELEC)=-22343.961 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=23.197 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17722.136 grad(E)=0.492 E(BOND)=572.999 E(ANGL)=199.072 | | E(DIHE)=2222.433 E(IMPR)=59.847 E(VDW )=1538.896 E(ELEC)=-22344.143 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=23.173 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17722.144 grad(E)=0.416 E(BOND)=572.973 E(ANGL)=199.083 | | E(DIHE)=2222.437 E(IMPR)=59.806 E(VDW )=1538.906 E(ELEC)=-22344.117 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=23.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17722.486 grad(E)=0.311 E(BOND)=573.160 E(ANGL)=199.086 | | E(DIHE)=2222.431 E(IMPR)=59.776 E(VDW )=1538.807 E(ELEC)=-22344.454 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=23.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17722.530 grad(E)=0.419 E(BOND)=573.295 E(ANGL)=199.112 | | E(DIHE)=2222.429 E(IMPR)=59.823 E(VDW )=1538.758 E(ELEC)=-22344.625 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=23.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17722.754 grad(E)=0.657 E(BOND)=573.765 E(ANGL)=199.263 | | E(DIHE)=2222.450 E(IMPR)=59.854 E(VDW )=1538.513 E(ELEC)=-22345.277 | | E(HARM)=0.000 E(CDIH)=5.556 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17722.802 grad(E)=0.446 E(BOND)=573.605 E(ANGL)=199.205 | | E(DIHE)=2222.444 E(IMPR)=59.767 E(VDW )=1538.584 E(ELEC)=-22345.085 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17723.135 grad(E)=0.299 E(BOND)=573.807 E(ANGL)=199.270 | | E(DIHE)=2222.414 E(IMPR)=59.671 E(VDW )=1538.349 E(ELEC)=-22345.362 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=23.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17723.153 grad(E)=0.364 E(BOND)=573.888 E(ANGL)=199.303 | | E(DIHE)=2222.407 E(IMPR)=59.683 E(VDW )=1538.281 E(ELEC)=-22345.441 | | E(HARM)=0.000 E(CDIH)=5.605 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17723.463 grad(E)=0.306 E(BOND)=573.590 E(ANGL)=199.174 | | E(DIHE)=2222.405 E(IMPR)=59.714 E(VDW )=1538.040 E(ELEC)=-22345.096 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=23.126 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17723.500 grad(E)=0.419 E(BOND)=573.477 E(ANGL)=199.133 | | E(DIHE)=2222.406 E(IMPR)=59.782 E(VDW )=1537.924 E(ELEC)=-22344.926 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=23.128 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.437 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.207 E(NOE)= 2.145 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.738 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.288 E(NOE)= 4.140 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($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= 3.421 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 16 ========== set-i-atoms 14 ILE HA set-j-atoms 78 ASP HA R= 4.038 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.148 E(NOE)= 1.093 ========== spectrum 1 restraint 35 ========== set-i-atoms 23 GLU HA set-j-atoms 63 LEU HN R= 4.320 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.120 E(NOE)= 0.726 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.096 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 75 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.719 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.721 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.530 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.180 E(NOE)= 1.625 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 556 ========== set-i-atoms 46 SER HN set-j-atoms 48 ARG HN R= 3.994 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.805 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.175 E(NOE)= 1.529 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.437 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.207 E(NOE)= 2.145 ========== spectrum 1 restraint 607 ========== set-i-atoms 74 ASN HN set-j-atoms 76 LEU HN R= 4.635 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.155 E(NOE)= 1.194 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.337 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.738 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.288 E(NOE)= 4.140 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 14 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 14 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.192984E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.806 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.805683 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.258 1.329 -0.071 1.271 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188117E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 HA | 6 CA | 6 C ) 103.308 108.991 -5.683 0.492 50.000 ( 14 HN | 14 N | 14 CA ) 113.814 119.237 -5.422 0.448 50.000 ( 13 C | 14 N | 14 HN ) 126.764 119.249 7.515 0.860 50.000 ( 17 N | 17 CA | 17 HA ) 102.629 108.051 -5.421 0.448 50.000 ( 17 HA | 17 CA | 17 C ) 102.593 108.991 -6.398 0.624 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.083 120.002 -5.919 0.534 50.000 ( 50 HN | 50 N | 50 CA ) 113.996 119.237 -5.241 0.418 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.882 124.504 -5.622 0.481 50.000 ( 76 HN | 76 N | 76 CA ) 125.640 119.237 6.404 0.625 50.000 ( 76 N | 76 CA | 76 HA ) 102.898 108.051 -5.153 0.404 50.000 ( 76 HA | 76 CA | 76 C ) 103.907 108.991 -5.084 0.394 50.000 ( 76 CA | 76 CB | 76 HB2 ) 103.682 109.283 -5.601 0.478 50.000 ( 75 C | 76 N | 76 HN ) 110.795 119.249 -8.453 1.088 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.450 120.002 -5.551 0.469 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.030 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02987 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) -172.390 180.000 -7.610 1.764 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 169.649 180.000 10.351 3.263 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.622 180.000 -5.378 0.881 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 173.378 180.000 6.622 1.336 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.546 180.000 6.454 1.269 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -174.873 180.000 -5.127 0.801 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.899 180.000 5.101 0.793 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.478 180.000 -5.522 0.929 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.084 180.000 6.916 1.457 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 172.738 180.000 7.262 1.607 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.209 180.000 -5.791 1.021 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -171.989 180.000 -8.011 1.955 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.469 180.000 5.531 0.932 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.588 180.000 -5.412 0.892 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -171.924 180.000 -8.076 1.987 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -172.966 180.000 -7.034 1.507 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.485 180.000 7.515 1.720 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.353 180.000 -5.647 0.971 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.107 180.000 5.893 1.058 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.287 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.28688 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 4869 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4869 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 178097 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3481.150 grad(E)=2.639 E(BOND)=52.538 E(ANGL)=158.128 | | E(DIHE)=444.481 E(IMPR)=59.782 E(VDW )=-487.248 E(ELEC)=-3737.535 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=23.128 | | 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 | ------------------------------------------------------------------------------- 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 4869 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_15.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= 4869 current= 0 HEAP: maximum use= 2486331 current use= 822672 X-PLOR: total CPU time= 2819.5999 s X-PLOR: entry time at 00:05:39 27-Dec-04 X-PLOR: exit time at 00:52:39 27-Dec-04