XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:05:47 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_6.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7951.19 COOR>REMARK E-NOE_restraints: 22.4019 COOR>REMARK E-CDIH_restraints: 2.87239 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.860761E-02 COOR>REMARK RMS-CDIH_restraints: 0.572201 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 3 10 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:56:48 created by user: COOR>ATOM 1 HA MET 1 1.869 -0.922 -1.769 1.00 0.00 COOR>ATOM 2 CB MET 1 1.626 1.180 -2.110 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.999000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.902000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.829000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.389000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.527000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.322000 X-PLOR>evaluate ($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= 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= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1749(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2397(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2001(MAXA= 36000) NBOND= 1917(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2001(MAXA= 36000) NBOND= 1917(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2001(MAXA= 36000) NBOND= 1917(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2001(MAXA= 36000) NBOND= 1917(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2016(MAXA= 36000) NBOND= 1927(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2016(MAXA= 36000) NBOND= 1927(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2016(MAXA= 36000) NBOND= 1927(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2016(MAXA= 36000) NBOND= 1927(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2016(MAXA= 36000) NBOND= 1927(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2016(MAXA= 36000) NBOND= 1927(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2067(MAXA= 36000) NBOND= 1961(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 234(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2715(MAXA= 36000) NBOND= 2393(MAXB= 36000) NTHETA= 3410(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2262(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 299(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2910(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2262(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 299(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2910(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2382(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 3299(MAXT= 36000) NGRP= 339(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3030(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 3515(MAXT= 36000) NGRP= 555(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2571(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3362(MAXT= 36000) NGRP= 402(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2790(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3438(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2796(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3437(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3444(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3474(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 703(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2955(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3490(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3603(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3759(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3237(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3885(MAXA= 36000) NBOND= 3173(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3486(MAXA= 36000) NBOND= 2907(MAXB= 36000) NTHETA= 3667(MAXT= 36000) NGRP= 707(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4134(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 923(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3600(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3600(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3807(MAXA= 36000) NBOND= 3121(MAXB= 36000) NTHETA= 3774(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4455(MAXA= 36000) NBOND= 3553(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3864(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4512(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4074(MAXA= 36000) NBOND= 3299(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4116(MAXA= 36000) NBOND= 3327(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4170(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4359(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5007(MAXA= 36000) NBOND= 3921(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4545(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5193(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5196(MAXA= 36000) NBOND= 4047(MAXB= 36000) NTHETA= 4237(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5196(MAXA= 36000) NBOND= 4047(MAXB= 36000) NTHETA= 4237(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5196(MAXA= 36000) NBOND= 4047(MAXB= 36000) NTHETA= 4237(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5202(MAXA= 36000) NBOND= 4051(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 1279(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4752(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5400(MAXA= 36000) NBOND= 4183(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4752(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5400(MAXA= 36000) NBOND= 4183(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4752(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5400(MAXA= 36000) NBOND= 4183(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5463(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4326(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4815 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 3 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 1 atoms have been selected out of 4815 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4815 SELRPN: 2 atoms have been selected out of 4815 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4815 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 4815 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4815 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4815 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4815 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3138 atoms have been selected out of 4815 SELRPN: 3138 atoms have been selected out of 4815 SELRPN: 3138 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4815 SELRPN: 1677 atoms have been selected out of 4815 SELRPN: 1677 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 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 4815 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9414 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 469509 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7904.477 grad(E)=27.828 E(BOND)=1097.590 E(ANGL)=194.998 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=982.818 E(ELEC)=-10965.218 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7991.165 grad(E)=27.184 E(BOND)=1102.856 E(ANGL)=202.930 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=973.534 E(ELEC)=-11055.820 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8093.143 grad(E)=27.004 E(BOND)=1173.815 E(ANGL)=306.988 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=948.898 E(ELEC)=-11308.179 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8227.149 grad(E)=26.603 E(BOND)=1273.596 E(ANGL)=244.518 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=928.993 E(ELEC)=-11459.591 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8288.936 grad(E)=26.699 E(BOND)=1469.498 E(ANGL)=203.290 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=905.741 E(ELEC)=-11652.799 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8470.090 grad(E)=26.568 E(BOND)=1503.517 E(ANGL)=204.984 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=904.070 E(ELEC)=-11867.996 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-8584.396 grad(E)=27.160 E(BOND)=1739.500 E(ANGL)=219.927 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=912.290 E(ELEC)=-12241.449 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-8748.523 grad(E)=29.824 E(BOND)=2143.237 E(ANGL)=374.885 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=920.100 E(ELEC)=-12972.081 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-8806.249 grad(E)=28.118 E(BOND)=1969.780 E(ANGL)=270.971 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=910.109 E(ELEC)=-12742.444 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-9108.442 grad(E)=26.937 E(BOND)=1765.372 E(ANGL)=211.697 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=912.448 E(ELEC)=-12783.294 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-9219.005 grad(E)=27.207 E(BOND)=1661.378 E(ANGL)=219.805 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=929.461 E(ELEC)=-12814.984 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-9358.767 grad(E)=27.248 E(BOND)=1449.530 E(ANGL)=301.279 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=952.927 E(ELEC)=-12847.838 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9374.557 grad(E)=26.726 E(BOND)=1490.325 E(ANGL)=243.857 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=946.168 E(ELEC)=-12840.241 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9462.715 grad(E)=26.394 E(BOND)=1298.436 E(ANGL)=224.403 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=965.856 E(ELEC)=-12736.746 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-9466.107 grad(E)=26.435 E(BOND)=1264.357 E(ANGL)=225.510 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=970.865 E(ELEC)=-12712.175 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 0.0005 ----------------------- | Etotal =-9509.227 grad(E)=26.478 E(BOND)=1236.772 E(ANGL)=215.637 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=961.632 E(ELEC)=-12708.602 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-9517.753 grad(E)=26.761 E(BOND)=1223.046 E(ANGL)=223.965 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=955.967 E(ELEC)=-12706.066 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-9612.097 grad(E)=26.637 E(BOND)=1250.437 E(ANGL)=220.374 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=938.749 E(ELEC)=-12806.993 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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 469725 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9755.544 grad(E)=27.458 E(BOND)=1527.642 E(ANGL)=290.870 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=900.690 E(ELEC)=-13260.081 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 20 ------ stepsize= -0.0003 ----------------------- | Etotal =-9774.168 grad(E)=26.916 E(BOND)=1434.865 E(ANGL)=252.321 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=904.329 E(ELEC)=-13151.019 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 21 ------ stepsize= 0.0010 ----------------------- | Etotal =-9817.339 grad(E)=28.146 E(BOND)=1671.658 E(ANGL)=306.301 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=912.994 E(ELEC)=-13493.627 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 22 ------ stepsize= -0.0005 ----------------------- | Etotal =-9893.395 grad(E)=26.800 E(BOND)=1521.520 E(ANGL)=229.950 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=902.467 E(ELEC)=-13332.668 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-9975.592 grad(E)=26.555 E(BOND)=1520.441 E(ANGL)=209.219 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=913.248 E(ELEC)=-13403.836 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-9977.891 grad(E)=26.481 E(BOND)=1513.449 E(ANGL)=206.180 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=911.141 E(ELEC)=-13393.997 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10021.552 grad(E)=26.404 E(BOND)=1458.559 E(ANGL)=209.325 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=913.785 E(ELEC)=-13388.556 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-10027.985 grad(E)=26.508 E(BOND)=1436.414 E(ANGL)=219.942 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=915.694 E(ELEC)=-13385.369 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-10052.460 grad(E)=26.570 E(BOND)=1333.825 E(ANGL)=215.723 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=902.037 E(ELEC)=-13289.380 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-10061.085 grad(E)=26.402 E(BOND)=1359.553 E(ANGL)=209.815 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=906.194 E(ELEC)=-13321.982 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10087.487 grad(E)=26.385 E(BOND)=1334.566 E(ANGL)=227.414 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=901.505 E(ELEC)=-13336.307 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-10088.713 grad(E)=26.444 E(BOND)=1329.694 E(ANGL)=236.040 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=900.338 E(ELEC)=-13340.120 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-10131.310 grad(E)=26.367 E(BOND)=1298.512 E(ANGL)=231.566 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=899.062 E(ELEC)=-13345.786 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-10148.596 grad(E)=26.494 E(BOND)=1276.318 E(ANGL)=242.972 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=898.892 E(ELEC)=-13352.113 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-10220.499 grad(E)=26.435 E(BOND)=1299.332 E(ANGL)=223.588 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=913.115 E(ELEC)=-13441.870 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-10223.990 grad(E)=26.504 E(BOND)=1316.182 E(ANGL)=222.670 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=917.926 E(ELEC)=-13466.103 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 35 ------ stepsize= 0.0008 ----------------------- | Etotal =-10322.842 grad(E)=26.515 E(BOND)=1386.317 E(ANGL)=237.241 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=941.959 E(ELEC)=-13673.695 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-10329.161 grad(E)=26.711 E(BOND)=1425.317 E(ANGL)=252.104 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=951.880 E(ELEC)=-13743.797 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-10300.082 grad(E)=27.448 E(BOND)=1641.607 E(ANGL)=255.973 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=1003.346 E(ELEC)=-13986.344 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-10374.676 grad(E)=26.513 E(BOND)=1499.650 E(ANGL)=219.738 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=972.567 E(ELEC)=-13851.966 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-10407.303 grad(E)=26.395 E(BOND)=1451.761 E(ANGL)=205.173 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=972.836 E(ELEC)=-13822.409 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-10408.131 grad(E)=26.436 E(BOND)=1444.488 E(ANGL)=206.007 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=972.933 E(ELEC)=-13816.894 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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 | ------------------------------------------------------------------------------- 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 4815 X-PLOR> vector do (refx=x) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14445 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 470006 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 =-10408.131 grad(E)=26.436 E(BOND)=1444.488 E(ANGL)=206.007 | | E(DIHE)=688.034 E(IMPR)=72.026 E(VDW )=972.933 E(ELEC)=-13816.894 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=22.402 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10434.405 grad(E)=26.111 E(BOND)=1420.821 E(ANGL)=205.215 | | E(DIHE)=688.010 E(IMPR)=71.825 E(VDW )=971.758 E(ELEC)=-13817.268 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=22.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10656.201 grad(E)=23.205 E(BOND)=1221.521 E(ANGL)=198.738 | | E(DIHE)=687.785 E(IMPR)=70.100 E(VDW )=961.355 E(ELEC)=-13820.625 | | E(HARM)=0.042 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=22.169 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11477.780 grad(E)=9.404 E(BOND)=519.135 E(ANGL)=188.525 | | E(DIHE)=685.808 E(IMPR)=61.945 E(VDW )=888.145 E(ELEC)=-13846.617 | | E(HARM)=2.784 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=20.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11660.487 grad(E)=5.409 E(BOND)=382.276 E(ANGL)=188.451 | | E(DIHE)=684.758 E(IMPR)=57.857 E(VDW )=847.197 E(ELEC)=-13844.827 | | E(HARM)=3.365 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=18.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =-11686.233 grad(E)=6.678 E(BOND)=372.611 E(ANGL)=193.936 | | E(DIHE)=684.180 E(IMPR)=56.598 E(VDW )=826.747 E(ELEC)=-13843.820 | | E(HARM)=4.053 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=17.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-11797.444 grad(E)=5.055 E(BOND)=311.983 E(ANGL)=174.429 | | E(DIHE)=682.614 E(IMPR)=91.050 E(VDW )=767.912 E(ELEC)=-13847.918 | | E(HARM)=5.803 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=15.172 | | 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 470037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0029 ----------------------- | Etotal =-8381.403 grad(E)=46.077 E(BOND)=3098.912 E(ANGL)=954.498 | | E(DIHE)=676.990 E(IMPR)=133.811 E(VDW )=521.559 E(ELEC)=-13879.404 | | E(HARM)=84.546 E(CDIH)=24.281 E(NCS )=0.000 E(NOE )=3.404 | | 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 470002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-11831.611 grad(E)=7.185 E(BOND)=327.872 E(ANGL)=169.716 | | E(DIHE)=681.358 E(IMPR)=91.422 E(VDW )=725.959 E(ELEC)=-13851.259 | | E(HARM)=8.336 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=13.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11998.083 grad(E)=7.025 E(BOND)=300.058 E(ANGL)=191.413 | | E(DIHE)=676.925 E(IMPR)=84.524 E(VDW )=622.801 E(ELEC)=-13904.796 | | E(HARM)=19.197 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=8.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-12002.055 grad(E)=6.184 E(BOND)=286.583 E(ANGL)=183.647 | | E(DIHE)=677.479 E(IMPR)=84.469 E(VDW )=634.281 E(ELEC)=-13897.836 | | E(HARM)=17.328 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=8.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12118.674 grad(E)=5.555 E(BOND)=285.074 E(ANGL)=185.497 | | E(DIHE)=673.933 E(IMPR)=78.364 E(VDW )=584.864 E(ELEC)=-13962.898 | | E(HARM)=26.867 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=6.726 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12119.834 grad(E)=5.028 E(BOND)=276.154 E(ANGL)=183.616 | | E(DIHE)=674.247 E(IMPR)=78.660 E(VDW )=588.886 E(ELEC)=-13957.047 | | E(HARM)=25.851 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12226.728 grad(E)=3.379 E(BOND)=256.518 E(ANGL)=195.550 | | E(DIHE)=670.859 E(IMPR)=78.655 E(VDW )=556.216 E(ELEC)=-14029.559 | | E(HARM)=37.023 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=5.581 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12241.382 grad(E)=4.519 E(BOND)=273.123 E(ANGL)=211.034 | | E(DIHE)=669.117 E(IMPR)=80.554 E(VDW )=541.389 E(ELEC)=-14068.364 | | E(HARM)=44.277 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=5.079 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-12281.250 grad(E)=6.110 E(BOND)=340.805 E(ANGL)=261.194 | | E(DIHE)=664.309 E(IMPR)=87.916 E(VDW )=504.580 E(ELEC)=-14215.103 | | E(HARM)=68.318 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=4.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-12302.057 grad(E)=3.704 E(BOND)=290.810 E(ANGL)=236.467 | | E(DIHE)=665.974 E(IMPR)=84.366 E(VDW )=516.541 E(ELEC)=-14161.598 | | E(HARM)=58.698 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=4.575 | | 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= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-12351.909 grad(E)=2.936 E(BOND)=296.903 E(ANGL)=235.543 | | E(DIHE)=663.775 E(IMPR)=88.412 E(VDW )=503.738 E(ELEC)=-14214.715 | | E(HARM)=68.239 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=4.497 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-12355.163 grad(E)=3.653 E(BOND)=309.033 E(ANGL)=237.133 | | E(DIHE)=663.091 E(IMPR)=89.898 E(VDW )=499.945 E(ELEC)=-14232.094 | | E(HARM)=71.678 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=4.487 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12411.053 grad(E)=3.568 E(BOND)=311.224 E(ANGL)=246.338 | | E(DIHE)=660.779 E(IMPR)=94.671 E(VDW )=483.864 E(ELEC)=-14304.235 | | E(HARM)=89.727 E(CDIH)=2.011 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12411.742 grad(E)=3.947 E(BOND)=315.618 E(ANGL)=248.830 | | E(DIHE)=660.523 E(IMPR)=95.374 E(VDW )=482.158 E(ELEC)=-14313.195 | | E(HARM)=92.225 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=4.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12470.478 grad(E)=3.332 E(BOND)=303.728 E(ANGL)=269.282 | | E(DIHE)=658.357 E(IMPR)=99.434 E(VDW )=470.335 E(ELEC)=-14395.052 | | E(HARM)=116.448 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=5.015 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12470.624 grad(E)=3.478 E(BOND)=304.915 E(ANGL)=271.087 | | E(DIHE)=658.262 E(IMPR)=99.708 E(VDW )=469.855 E(ELEC)=-14399.333 | | E(HARM)=117.857 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=5.043 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12514.535 grad(E)=3.292 E(BOND)=285.373 E(ANGL)=283.423 | | E(DIHE)=656.807 E(IMPR)=103.442 E(VDW )=464.565 E(ELEC)=-14456.336 | | E(HARM)=140.956 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=5.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12514.537 grad(E)=3.313 E(BOND)=285.457 E(ANGL)=283.564 | | E(DIHE)=656.798 E(IMPR)=103.476 E(VDW )=464.539 E(ELEC)=-14456.743 | | E(HARM)=141.134 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12559.716 grad(E)=3.317 E(BOND)=273.679 E(ANGL)=280.783 | | E(DIHE)=656.173 E(IMPR)=106.932 E(VDW )=463.374 E(ELEC)=-14512.654 | | E(HARM)=164.446 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=6.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12560.332 grad(E)=3.689 E(BOND)=275.797 E(ANGL)=281.408 | | E(DIHE)=656.107 E(IMPR)=107.550 E(VDW )=463.420 E(ELEC)=-14520.031 | | E(HARM)=167.766 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=6.570 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12612.918 grad(E)=3.063 E(BOND)=275.639 E(ANGL)=282.652 | | E(DIHE)=655.319 E(IMPR)=110.240 E(VDW )=464.292 E(ELEC)=-14606.296 | | E(HARM)=196.627 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=7.599 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-12613.903 grad(E)=3.471 E(BOND)=280.658 E(ANGL)=284.215 | | E(DIHE)=655.209 E(IMPR)=110.845 E(VDW )=464.737 E(ELEC)=-14619.963 | | E(HARM)=201.574 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=7.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12669.459 grad(E)=3.059 E(BOND)=289.110 E(ANGL)=280.491 | | E(DIHE)=654.259 E(IMPR)=111.412 E(VDW )=468.774 E(ELEC)=-14716.026 | | E(HARM)=232.501 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=8.867 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-12671.219 grad(E)=3.610 E(BOND)=297.538 E(ANGL)=281.849 | | E(DIHE)=654.074 E(IMPR)=111.746 E(VDW )=470.111 E(ELEC)=-14736.603 | | E(HARM)=239.683 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=9.142 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12719.514 grad(E)=3.802 E(BOND)=318.600 E(ANGL)=278.166 | | E(DIHE)=653.364 E(IMPR)=110.366 E(VDW )=480.361 E(ELEC)=-14854.636 | | E(HARM)=282.262 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=10.367 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-12720.729 grad(E)=3.276 E(BOND)=310.444 E(ANGL)=277.072 | | E(DIHE)=653.450 E(IMPR)=110.437 E(VDW )=478.658 E(ELEC)=-14838.550 | | E(HARM)=276.073 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=10.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12765.207 grad(E)=2.989 E(BOND)=317.204 E(ANGL)=277.838 | | E(DIHE)=652.431 E(IMPR)=106.056 E(VDW )=485.978 E(ELEC)=-14922.277 | | E(HARM)=305.183 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=10.900 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12765.458 grad(E)=3.217 E(BOND)=320.112 E(ANGL)=278.547 | | E(DIHE)=652.353 E(IMPR)=105.765 E(VDW )=486.675 E(ELEC)=-14929.081 | | E(HARM)=307.700 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=10.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12811.260 grad(E)=3.174 E(BOND)=319.786 E(ANGL)=278.204 | | E(DIHE)=651.211 E(IMPR)=101.378 E(VDW )=493.359 E(ELEC)=-15006.426 | | E(HARM)=338.510 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=11.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12811.352 grad(E)=3.320 E(BOND)=321.185 E(ANGL)=278.592 | | E(DIHE)=651.160 E(IMPR)=101.226 E(VDW )=493.734 E(ELEC)=-15010.064 | | E(HARM)=340.058 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=11.692 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12857.341 grad(E)=3.186 E(BOND)=309.522 E(ANGL)=277.218 | | E(DIHE)=650.383 E(IMPR)=97.354 E(VDW )=501.066 E(ELEC)=-15078.115 | | E(HARM)=371.506 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=12.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12857.344 grad(E)=3.160 E(BOND)=309.363 E(ANGL)=277.153 | | E(DIHE)=650.388 E(IMPR)=97.375 E(VDW )=500.995 E(ELEC)=-15077.562 | | E(HARM)=371.232 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=12.409 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12897.711 grad(E)=3.032 E(BOND)=302.469 E(ANGL)=276.460 | | E(DIHE)=649.393 E(IMPR)=93.948 E(VDW )=508.202 E(ELEC)=-15136.923 | | E(HARM)=394.736 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=12.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14445 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13292.447 grad(E)=3.007 E(BOND)=302.469 E(ANGL)=276.460 | | E(DIHE)=649.393 E(IMPR)=93.948 E(VDW )=508.202 E(ELEC)=-15136.923 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=12.610 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13301.135 grad(E)=2.290 E(BOND)=297.958 E(ANGL)=274.449 | | E(DIHE)=649.318 E(IMPR)=93.986 E(VDW )=507.856 E(ELEC)=-15138.504 | | E(HARM)=0.006 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=12.500 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13311.492 grad(E)=2.181 E(BOND)=297.619 E(ANGL)=270.219 | | E(DIHE)=649.112 E(IMPR)=94.112 E(VDW )=506.916 E(ELEC)=-15142.948 | | E(HARM)=0.080 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=12.200 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13327.747 grad(E)=1.707 E(BOND)=295.605 E(ANGL)=263.442 | | E(DIHE)=648.891 E(IMPR)=94.180 E(VDW )=506.424 E(ELEC)=-15149.140 | | E(HARM)=0.180 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=11.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13338.058 grad(E)=2.735 E(BOND)=304.311 E(ANGL)=255.764 | | E(DIHE)=648.545 E(IMPR)=94.428 E(VDW )=505.751 E(ELEC)=-15159.318 | | E(HARM)=0.539 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=10.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13369.797 grad(E)=2.298 E(BOND)=304.831 E(ANGL)=244.982 | | E(DIHE)=648.122 E(IMPR)=94.646 E(VDW )=504.602 E(ELEC)=-15179.734 | | E(HARM)=1.542 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=9.882 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13371.095 grad(E)=2.802 E(BOND)=309.488 E(ANGL)=243.890 | | E(DIHE)=648.028 E(IMPR)=94.808 E(VDW )=504.404 E(ELEC)=-15184.761 | | E(HARM)=1.903 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=9.657 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13408.819 grad(E)=2.324 E(BOND)=308.015 E(ANGL)=239.611 | | E(DIHE)=647.161 E(IMPR)=96.313 E(VDW )=502.464 E(ELEC)=-15217.459 | | E(HARM)=4.508 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=8.763 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13409.564 grad(E)=2.665 E(BOND)=311.116 E(ANGL)=240.484 | | E(DIHE)=647.033 E(IMPR)=96.667 E(VDW )=502.257 E(ELEC)=-15222.735 | | E(HARM)=5.071 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=8.655 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-13433.190 grad(E)=3.374 E(BOND)=314.866 E(ANGL)=241.219 | | E(DIHE)=646.301 E(IMPR)=98.691 E(VDW )=503.690 E(ELEC)=-15256.805 | | E(HARM)=9.650 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=8.012 | | 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= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-13435.889 grad(E)=2.478 E(BOND)=307.512 E(ANGL)=239.566 | | E(DIHE)=646.463 E(IMPR)=98.094 E(VDW )=503.217 E(ELEC)=-15248.556 | | E(HARM)=8.359 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=8.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13461.601 grad(E)=2.154 E(BOND)=305.064 E(ANGL)=236.639 | | E(DIHE)=645.869 E(IMPR)=98.457 E(VDW )=505.191 E(ELEC)=-15273.310 | | E(HARM)=11.954 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=7.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13462.035 grad(E)=2.443 E(BOND)=307.228 E(ANGL)=236.813 | | E(DIHE)=645.785 E(IMPR)=98.540 E(VDW )=505.537 E(ELEC)=-15276.973 | | E(HARM)=12.571 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=7.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13488.393 grad(E)=2.574 E(BOND)=308.962 E(ANGL)=231.655 | | E(DIHE)=644.817 E(IMPR)=98.080 E(VDW )=509.808 E(ELEC)=-15307.175 | | E(HARM)=17.752 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=6.799 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13488.431 grad(E)=2.674 E(BOND)=309.764 E(ANGL)=231.655 | | E(DIHE)=644.780 E(IMPR)=98.069 E(VDW )=509.992 E(ELEC)=-15308.370 | | E(HARM)=17.987 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=6.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13518.762 grad(E)=2.323 E(BOND)=307.543 E(ANGL)=228.871 | | E(DIHE)=643.647 E(IMPR)=95.850 E(VDW )=515.911 E(ELEC)=-15342.876 | | E(HARM)=24.611 E(CDIH)=1.365 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13519.446 grad(E)=2.690 E(BOND)=310.395 E(ANGL)=229.417 | | E(DIHE)=643.455 E(IMPR)=95.506 E(VDW )=517.029 E(ELEC)=-15348.932 | | E(HARM)=25.941 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=6.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13554.901 grad(E)=2.378 E(BOND)=310.472 E(ANGL)=225.678 | | E(DIHE)=642.458 E(IMPR)=93.082 E(VDW )=524.936 E(ELEC)=-15394.680 | | E(HARM)=35.808 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=6.009 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13555.652 grad(E)=2.742 E(BOND)=313.997 E(ANGL)=226.269 | | E(DIHE)=642.302 E(IMPR)=92.744 E(VDW )=526.380 E(ELEC)=-15402.449 | | E(HARM)=37.711 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=5.992 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-13581.965 grad(E)=3.474 E(BOND)=322.646 E(ANGL)=224.438 | | E(DIHE)=640.959 E(IMPR)=90.372 E(VDW )=538.478 E(ELEC)=-15459.456 | | E(HARM)=52.278 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=6.325 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13584.129 grad(E)=2.662 E(BOND)=315.034 E(ANGL)=223.418 | | E(DIHE)=641.236 E(IMPR)=90.787 E(VDW )=535.724 E(ELEC)=-15447.072 | | E(HARM)=48.833 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=6.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13616.680 grad(E)=2.251 E(BOND)=314.703 E(ANGL)=214.961 | | E(DIHE)=640.497 E(IMPR)=88.673 E(VDW )=545.174 E(ELEC)=-15489.611 | | E(HARM)=60.428 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=6.629 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13618.347 grad(E)=2.779 E(BOND)=319.968 E(ANGL)=214.045 | | E(DIHE)=640.305 E(IMPR)=88.174 E(VDW )=548.037 E(ELEC)=-15501.780 | | E(HARM)=64.079 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=6.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13649.963 grad(E)=2.932 E(BOND)=325.916 E(ANGL)=205.134 | | E(DIHE)=639.849 E(IMPR)=87.519 E(VDW )=562.244 E(ELEC)=-15561.820 | | E(HARM)=81.727 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=7.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13650.174 grad(E)=2.706 E(BOND)=323.611 E(ANGL)=205.295 | | E(DIHE)=639.878 E(IMPR)=87.536 E(VDW )=561.114 E(ELEC)=-15557.265 | | E(HARM)=80.280 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=7.482 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13680.061 grad(E)=2.514 E(BOND)=321.937 E(ANGL)=202.167 | | E(DIHE)=638.947 E(IMPR)=87.572 E(VDW )=573.141 E(ELEC)=-15610.684 | | E(HARM)=97.499 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13680.065 grad(E)=2.486 E(BOND)=321.703 E(ANGL)=202.136 | | E(DIHE)=638.958 E(IMPR)=87.567 E(VDW )=572.995 E(ELEC)=-15610.066 | | E(HARM)=97.287 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=8.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13706.364 grad(E)=2.294 E(BOND)=317.453 E(ANGL)=199.520 | | E(DIHE)=637.947 E(IMPR)=88.815 E(VDW )=582.038 E(ELEC)=-15653.744 | | E(HARM)=112.295 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=8.268 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13706.433 grad(E)=2.413 E(BOND)=318.198 E(ANGL)=199.643 | | E(DIHE)=637.894 E(IMPR)=88.897 E(VDW )=582.555 E(ELEC)=-15656.119 | | E(HARM)=113.158 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=8.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13731.235 grad(E)=2.392 E(BOND)=318.128 E(ANGL)=202.540 | | E(DIHE)=636.821 E(IMPR)=89.971 E(VDW )=591.530 E(ELEC)=-15709.152 | | E(HARM)=129.283 E(CDIH)=1.087 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13731.235 grad(E)=2.391 E(BOND)=318.124 E(ANGL)=202.538 | | E(DIHE)=636.821 E(IMPR)=89.971 E(VDW )=591.528 E(ELEC)=-15709.140 | | E(HARM)=129.279 E(CDIH)=1.087 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13757.600 grad(E)=2.360 E(BOND)=319.967 E(ANGL)=207.042 | | E(DIHE)=635.381 E(IMPR)=91.755 E(VDW )=598.887 E(ELEC)=-15766.976 | | E(HARM)=146.321 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=8.759 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13757.777 grad(E)=2.559 E(BOND)=321.713 E(ANGL)=207.867 | | E(DIHE)=635.260 E(IMPR)=91.937 E(VDW )=599.597 E(ELEC)=-15772.169 | | E(HARM)=147.934 E(CDIH)=1.297 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13785.603 grad(E)=2.294 E(BOND)=323.619 E(ANGL)=211.521 | | E(DIHE)=633.761 E(IMPR)=93.745 E(VDW )=607.432 E(ELEC)=-15833.952 | | E(HARM)=167.690 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=8.933 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13785.676 grad(E)=2.412 E(BOND)=324.752 E(ANGL)=211.993 | | E(DIHE)=633.685 E(IMPR)=93.858 E(VDW )=607.891 E(ELEC)=-15837.294 | | E(HARM)=168.816 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=8.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13809.792 grad(E)=2.502 E(BOND)=327.117 E(ANGL)=218.562 | | E(DIHE)=632.206 E(IMPR)=95.536 E(VDW )=614.276 E(ELEC)=-15896.613 | | E(HARM)=188.227 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=9.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13809.817 grad(E)=2.423 E(BOND)=326.450 E(ANGL)=218.224 | | E(DIHE)=632.250 E(IMPR)=95.476 E(VDW )=614.055 E(ELEC)=-15894.736 | | E(HARM)=187.585 E(CDIH)=1.834 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13836.638 grad(E)=2.168 E(BOND)=326.311 E(ANGL)=228.747 | | E(DIHE)=630.582 E(IMPR)=96.316 E(VDW )=617.331 E(ELEC)=-15953.536 | | E(HARM)=206.674 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=9.180 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13836.958 grad(E)=2.410 E(BOND)=328.365 E(ANGL)=230.622 | | E(DIHE)=630.387 E(IMPR)=96.453 E(VDW )=617.827 E(ELEC)=-15960.755 | | E(HARM)=209.135 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=9.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13856.223 grad(E)=2.727 E(BOND)=333.364 E(ANGL)=244.561 | | E(DIHE)=628.383 E(IMPR)=97.139 E(VDW )=619.196 E(ELEC)=-16020.558 | | E(HARM)=230.462 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=9.443 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85853 -0.36346 -13.64282 velocity [A/ps] : 0.00807 -0.01349 -0.00991 ang. mom. [amu A/ps] : 18512.82489 126460.18073-142289.09660 kin. ener. [Kcal/mol] : 0.09936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85853 -0.36346 -13.64282 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12693.315 E(kin)=1393.370 temperature=97.082 | | Etotal =-14086.685 grad(E)=2.779 E(BOND)=333.364 E(ANGL)=244.561 | | E(DIHE)=628.383 E(IMPR)=97.139 E(VDW )=619.196 E(ELEC)=-16020.558 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=9.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11350.239 E(kin)=1285.477 temperature=89.565 | | Etotal =-12635.716 grad(E)=16.440 E(BOND)=762.307 E(ANGL)=568.854 | | E(DIHE)=627.750 E(IMPR)=113.371 E(VDW )=586.559 E(ELEC)=-15798.884 | | E(HARM)=490.643 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=11.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11856.363 E(kin)=1219.689 temperature=84.981 | | Etotal =-13076.052 grad(E)=13.589 E(BOND)=600.493 E(ANGL)=456.650 | | E(DIHE)=627.947 E(IMPR)=102.408 E(VDW )=637.656 E(ELEC)=-15886.725 | | E(HARM)=371.072 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=11.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=421.147 E(kin)=142.695 temperature=9.942 | | Etotal =341.978 grad(E)=2.332 E(BOND)=75.562 E(ANGL)=72.811 | | E(DIHE)=1.553 E(IMPR)=6.796 E(VDW )=26.375 E(ELEC)=75.364 | | E(HARM)=171.351 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=0.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11564.442 E(kin)=1442.644 temperature=100.515 | | Etotal =-13007.085 grad(E)=15.626 E(BOND)=606.503 E(ANGL)=529.060 | | E(DIHE)=626.825 E(IMPR)=114.093 E(VDW )=683.290 E(ELEC)=-16021.318 | | E(HARM)=436.363 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=16.213 | | 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)=-11439.116 E(kin)=1476.402 temperature=102.867 | | Etotal =-12915.518 grad(E)=14.791 E(BOND)=639.415 E(ANGL)=503.911 | | E(DIHE)=625.422 E(IMPR)=111.541 E(VDW )=643.747 E(ELEC)=-15944.582 | | E(HARM)=488.352 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=13.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.513 E(kin)=97.725 temperature=6.809 | | Etotal =119.294 grad(E)=1.533 E(BOND)=67.364 E(ANGL)=51.823 | | E(DIHE)=1.744 E(IMPR)=1.558 E(VDW )=29.875 E(ELEC)=91.874 | | E(HARM)=26.975 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=2.106 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11647.739 E(kin)=1348.046 temperature=93.924 | | Etotal =-12995.785 grad(E)=14.190 E(BOND)=619.954 E(ANGL)=480.280 | | E(DIHE)=626.685 E(IMPR)=106.975 E(VDW )=640.702 E(ELEC)=-15915.653 | | E(HARM)=429.712 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=12.752 | | 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 100 steps ----------------------- | E(kin)+E(total)=367.004 E(kin)=177.289 temperature=12.353 | | Etotal =268.389 grad(E)=2.063 E(BOND)=74.179 E(ANGL)=67.468 | | E(DIHE)=2.079 E(IMPR)=6.720 E(VDW )=28.343 E(ELEC)=88.866 | | E(HARM)=135.952 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=1.972 | | 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 472024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11587.170 E(kin)=1502.872 temperature=104.712 | | Etotal =-13090.042 grad(E)=13.623 E(BOND)=602.241 E(ANGL)=455.555 | | E(DIHE)=641.399 E(IMPR)=114.506 E(VDW )=603.720 E(ELEC)=-15960.002 | | E(HARM)=435.423 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=13.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11577.718 E(kin)=1440.605 temperature=100.373 | | Etotal =-13018.323 grad(E)=14.381 E(BOND)=622.541 E(ANGL)=497.735 | | E(DIHE)=631.231 E(IMPR)=109.759 E(VDW )=641.797 E(ELEC)=-15965.304 | | E(HARM)=428.070 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=12.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.743 E(kin)=76.770 temperature=5.349 | | Etotal =73.878 grad(E)=1.149 E(BOND)=54.299 E(ANGL)=35.494 | | E(DIHE)=4.731 E(IMPR)=3.256 E(VDW )=20.704 E(ELEC)=15.192 | | E(HARM)=5.571 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=0.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11624.399 E(kin)=1378.899 temperature=96.074 | | Etotal =-13003.298 grad(E)=14.254 E(BOND)=620.816 E(ANGL)=486.098 | | E(DIHE)=628.200 E(IMPR)=107.903 E(VDW )=641.067 E(ELEC)=-15932.204 | | E(HARM)=429.165 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=12.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=301.560 E(kin)=157.552 temperature=10.977 | | Etotal =223.504 grad(E)=1.812 E(BOND)=68.210 E(ANGL)=59.349 | | E(DIHE)=3.865 E(IMPR)=5.947 E(VDW )=26.052 E(ELEC)=76.743 | | E(HARM)=111.054 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=1.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11642.242 E(kin)=1364.593 temperature=95.077 | | Etotal =-13006.835 grad(E)=14.884 E(BOND)=655.645 E(ANGL)=489.280 | | E(DIHE)=638.825 E(IMPR)=107.148 E(VDW )=657.089 E(ELEC)=-16013.748 | | E(HARM)=445.381 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=10.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11627.938 E(kin)=1442.597 temperature=100.512 | | Etotal =-13070.535 grad(E)=14.287 E(BOND)=610.299 E(ANGL)=486.568 | | E(DIHE)=642.495 E(IMPR)=110.428 E(VDW )=618.611 E(ELEC)=-15986.728 | | E(HARM)=432.253 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=12.574 | | 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)=14.123 E(kin)=55.534 temperature=3.869 | | Etotal =51.678 grad(E)=0.704 E(BOND)=44.126 E(ANGL)=22.304 | | E(DIHE)=1.795 E(IMPR)=2.093 E(VDW )=21.293 E(ELEC)=20.190 | | E(HARM)=5.058 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=1.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11625.284 E(kin)=1394.823 temperature=97.183 | | Etotal =-13020.107 grad(E)=14.262 E(BOND)=618.187 E(ANGL)=486.216 | | E(DIHE)=631.774 E(IMPR)=108.534 E(VDW )=635.453 E(ELEC)=-15945.835 | | E(HARM)=429.937 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=12.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=261.259 E(kin)=141.946 temperature=9.890 | | Etotal =197.435 grad(E)=1.609 E(BOND)=63.221 E(ANGL)=52.594 | | E(DIHE)=7.094 E(IMPR)=5.368 E(VDW )=26.775 E(ELEC)=71.249 | | E(HARM)=96.218 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=1.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85537 -0.36124 -13.64764 velocity [A/ps] : -0.03096 0.03074 -0.01888 ang. mom. [amu A/ps] : -53916.72597 26648.64925 -83082.18111 kin. ener. [Kcal/mol] : 0.65019 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85537 -0.36124 -13.64764 velocity [A/ps] : 0.03283 0.00376 0.02198 ang. mom. [amu A/ps] : -52519.23398 69919.32902-100398.50211 kin. ener. [Kcal/mol] : 0.45319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85537 -0.36124 -13.64764 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10590.427 E(kin)=2861.789 temperature=199.393 | | Etotal =-13452.216 grad(E)=14.582 E(BOND)=655.645 E(ANGL)=489.280 | | E(DIHE)=638.825 E(IMPR)=107.148 E(VDW )=657.089 E(ELEC)=-16013.748 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=10.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8717.001 E(kin)=2699.166 temperature=188.063 | | Etotal =-11416.167 grad(E)=23.748 E(BOND)=1186.083 E(ANGL)=837.660 | | E(DIHE)=634.580 E(IMPR)=119.660 E(VDW )=622.934 E(ELEC)=-15703.334 | | E(HARM)=852.493 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=25.172 | | 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)=-9451.451 E(kin)=2564.982 temperature=178.713 | | Etotal =-12016.432 grad(E)=21.337 E(BOND)=1017.471 E(ANGL)=766.834 | | E(DIHE)=633.032 E(IMPR)=111.980 E(VDW )=682.656 E(ELEC)=-15926.683 | | E(HARM)=677.162 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=16.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=600.881 E(kin)=177.757 temperature=12.385 | | Etotal =500.436 grad(E)=1.854 E(BOND)=107.273 E(ANGL)=83.855 | | E(DIHE)=3.704 E(IMPR)=5.140 E(VDW )=42.357 E(ELEC)=114.102 | | E(HARM)=290.703 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8772.868 E(kin)=2857.684 temperature=199.107 | | Etotal =-11630.552 grad(E)=23.784 E(BOND)=1110.230 E(ANGL)=859.452 | | E(DIHE)=627.299 E(IMPR)=122.076 E(VDW )=724.867 E(ELEC)=-15859.458 | | E(HARM)=764.817 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=16.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8707.650 E(kin)=2885.090 temperature=201.017 | | Etotal =-11592.740 grad(E)=22.899 E(BOND)=1112.542 E(ANGL)=842.184 | | E(DIHE)=625.990 E(IMPR)=122.393 E(VDW )=671.814 E(ELEC)=-15801.847 | | E(HARM)=812.620 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=16.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.595 E(kin)=94.942 temperature=6.615 | | Etotal =98.397 grad(E)=0.978 E(BOND)=65.496 E(ANGL)=56.254 | | E(DIHE)=4.362 E(IMPR)=2.034 E(VDW )=29.716 E(ELEC)=60.701 | | E(HARM)=19.435 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9079.550 E(kin)=2725.036 temperature=189.865 | | Etotal =-11804.586 grad(E)=22.118 E(BOND)=1065.007 E(ANGL)=804.509 | | E(DIHE)=629.511 E(IMPR)=117.187 E(VDW )=677.235 E(ELEC)=-15864.265 | | E(HARM)=744.891 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=16.261 | | 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 100 steps ----------------------- | E(kin)+E(total)=564.971 E(kin)=214.296 temperature=14.931 | | Etotal =418.256 grad(E)=1.676 E(BOND)=100.788 E(ANGL)=80.731 | | E(DIHE)=5.364 E(IMPR)=6.510 E(VDW )=36.986 E(ELEC)=110.670 | | E(HARM)=216.865 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8748.230 E(kin)=2895.232 temperature=201.723 | | Etotal =-11643.462 grad(E)=22.451 E(BOND)=1111.859 E(ANGL)=823.248 | | E(DIHE)=638.232 E(IMPR)=125.984 E(VDW )=654.543 E(ELEC)=-15798.855 | | E(HARM)=780.628 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=15.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8776.961 E(kin)=2866.050 temperature=199.690 | | Etotal =-11643.011 grad(E)=22.717 E(BOND)=1103.432 E(ANGL)=827.943 | | E(DIHE)=632.118 E(IMPR)=120.009 E(VDW )=702.567 E(ELEC)=-15802.541 | | E(HARM)=751.144 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=16.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.778 E(kin)=70.523 temperature=4.914 | | Etotal =70.431 grad(E)=0.763 E(BOND)=56.718 E(ANGL)=41.771 | | E(DIHE)=3.638 E(IMPR)=3.833 E(VDW )=21.325 E(ELEC)=34.391 | | E(HARM)=18.346 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=2.085 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8978.687 E(kin)=2772.041 temperature=193.140 | | Etotal =-11750.728 grad(E)=22.317 E(BOND)=1077.815 E(ANGL)=812.320 | | E(DIHE)=630.380 E(IMPR)=118.128 E(VDW )=685.679 E(ELEC)=-15843.690 | | E(HARM)=746.975 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=16.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=482.934 E(kin)=191.552 temperature=13.346 | | Etotal =352.250 grad(E)=1.465 E(BOND)=90.403 E(ANGL)=71.054 | | E(DIHE)=5.010 E(IMPR)=5.910 E(VDW )=34.730 E(ELEC)=96.985 | | E(HARM)=177.410 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8862.141 E(kin)=2952.563 temperature=205.718 | | Etotal =-11814.704 grad(E)=22.002 E(BOND)=1042.678 E(ANGL)=775.096 | | E(DIHE)=632.313 E(IMPR)=129.055 E(VDW )=702.079 E(ELEC)=-15807.918 | | E(HARM)=696.477 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=12.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8778.546 E(kin)=2891.529 temperature=201.465 | | Etotal =-11670.075 grad(E)=22.716 E(BOND)=1099.802 E(ANGL)=839.790 | | E(DIHE)=636.271 E(IMPR)=129.283 E(VDW )=661.092 E(ELEC)=-15825.538 | | E(HARM)=768.216 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=16.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.354 E(kin)=58.303 temperature=4.062 | | Etotal =73.482 grad(E)=0.623 E(BOND)=46.964 E(ANGL)=31.237 | | E(DIHE)=1.998 E(IMPR)=1.700 E(VDW )=21.277 E(ELEC)=34.256 | | E(HARM)=34.073 E(CDIH)=1.183 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 200 steps ----------------------------- | E(kin)+E(total)=-8928.652 E(kin)=2801.913 temperature=195.221 | | Etotal =-11730.564 grad(E)=22.417 E(BOND)=1083.312 E(ANGL)=819.188 | | E(DIHE)=631.853 E(IMPR)=120.916 E(VDW )=679.532 E(ELEC)=-15839.152 | | E(HARM)=752.286 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=16.387 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=427.443 E(kin)=176.198 temperature=12.277 | | Etotal =309.241 grad(E)=1.318 E(BOND)=82.289 E(ANGL)=64.590 | | E(DIHE)=5.132 E(IMPR)=7.089 E(VDW )=33.633 E(ELEC)=86.080 | | E(HARM)=154.857 E(CDIH)=1.489 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85724 -0.36686 -13.64836 velocity [A/ps] : -0.01397 0.02877 0.01160 ang. mom. [amu A/ps] : 57471.55959 238216.62547-242349.25969 kin. ener. [Kcal/mol] : 0.33294 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85724 -0.36686 -13.64836 velocity [A/ps] : -0.01263 0.01410 -0.02245 ang. mom. [amu A/ps] : 156587.90325 51086.83310 -5656.62669 kin. ener. [Kcal/mol] : 0.24817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85724 -0.36686 -13.64836 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8131.856 E(kin)=4379.325 temperature=305.127 | | Etotal =-12511.181 grad(E)=21.547 E(BOND)=1042.678 E(ANGL)=775.096 | | E(DIHE)=632.313 E(IMPR)=129.055 E(VDW )=702.079 E(ELEC)=-15807.918 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=12.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5779.934 E(kin)=4127.403 temperature=287.574 | | Etotal =-9907.337 grad(E)=29.580 E(BOND)=1675.934 E(ANGL)=1198.252 | | E(DIHE)=631.554 E(IMPR)=139.966 E(VDW )=573.369 E(ELEC)=-15405.292 | | E(HARM)=1259.066 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=15.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6758.117 E(kin)=3918.774 temperature=273.038 | | Etotal =-10676.892 grad(E)=27.415 E(BOND)=1480.265 E(ANGL)=1092.897 | | E(DIHE)=633.072 E(IMPR)=133.352 E(VDW )=671.957 E(ELEC)=-15678.607 | | E(HARM)=965.710 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=18.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=777.914 E(kin)=198.371 temperature=13.821 | | Etotal =677.010 grad(E)=1.691 E(BOND)=123.155 E(ANGL)=96.166 | | E(DIHE)=1.876 E(IMPR)=5.521 E(VDW )=70.256 E(ELEC)=163.472 | | E(HARM)=418.152 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=3.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5788.929 E(kin)=4261.547 temperature=296.920 | | Etotal =-10050.476 grad(E)=30.021 E(BOND)=1623.940 E(ANGL)=1244.874 | | E(DIHE)=625.584 E(IMPR)=140.111 E(VDW )=799.528 E(ELEC)=-15613.988 | | E(HARM)=1101.899 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=21.962 | | 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)=-5758.858 E(kin)=4312.015 temperature=300.437 | | Etotal =-10070.872 grad(E)=29.123 E(BOND)=1615.444 E(ANGL)=1195.465 | | E(DIHE)=627.634 E(IMPR)=140.131 E(VDW )=659.355 E(ELEC)=-15471.367 | | E(HARM)=1137.113 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=19.450 | | 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)=19.873 E(kin)=85.840 temperature=5.981 | | Etotal =86.692 grad(E)=0.818 E(BOND)=73.518 E(ANGL)=56.243 | | E(DIHE)=2.234 E(IMPR)=1.786 E(VDW )=61.404 E(ELEC)=72.447 | | E(HARM)=35.750 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=2.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6258.487 E(kin)=4115.395 temperature=286.737 | | Etotal =-10373.882 grad(E)=28.269 E(BOND)=1547.854 E(ANGL)=1144.181 | | E(DIHE)=630.353 E(IMPR)=136.742 E(VDW )=665.656 E(ELEC)=-15574.987 | | E(HARM)=1051.411 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=19.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=743.238 E(kin)=249.037 temperature=17.351 | | Etotal =569.863 grad(E)=1.579 E(BOND)=121.878 E(ANGL)=93.998 | | E(DIHE)=3.413 E(IMPR)=5.322 E(VDW )=66.279 E(ELEC)=163.471 | | E(HARM)=308.884 E(CDIH)=1.735 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 | ------------------------------------------------------------------------------- NBONDS: found 472534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5860.160 E(kin)=4359.513 temperature=303.746 | | Etotal =-10219.672 grad(E)=28.538 E(BOND)=1582.701 E(ANGL)=1146.130 | | E(DIHE)=642.064 E(IMPR)=143.826 E(VDW )=646.135 E(ELEC)=-15516.357 | | E(HARM)=1109.851 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=21.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5823.904 E(kin)=4318.500 temperature=300.889 | | Etotal =-10142.404 grad(E)=29.010 E(BOND)=1603.091 E(ANGL)=1179.622 | | E(DIHE)=629.482 E(IMPR)=134.927 E(VDW )=727.763 E(ELEC)=-15554.608 | | E(HARM)=1111.224 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=19.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.677 E(kin)=82.889 temperature=5.775 | | Etotal =85.263 grad(E)=0.864 E(BOND)=60.736 E(ANGL)=52.558 | | E(DIHE)=5.561 E(IMPR)=4.290 E(VDW )=55.378 E(ELEC)=49.906 | | E(HARM)=9.147 E(CDIH)=2.067 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6113.626 E(kin)=4183.096 temperature=291.454 | | Etotal =-10296.723 grad(E)=28.516 E(BOND)=1566.267 E(ANGL)=1155.995 | | E(DIHE)=630.063 E(IMPR)=136.137 E(VDW )=686.358 E(ELEC)=-15568.194 | | E(HARM)=1071.349 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=19.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=640.644 E(kin)=229.790 temperature=16.010 | | Etotal =480.444 grad(E)=1.426 E(BOND)=108.676 E(ANGL)=84.204 | | E(DIHE)=4.271 E(IMPR)=5.075 E(VDW )=69.340 E(ELEC)=136.886 | | E(HARM)=253.829 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5931.515 E(kin)=4409.386 temperature=307.221 | | Etotal =-10340.901 grad(E)=28.318 E(BOND)=1569.729 E(ANGL)=1123.536 | | E(DIHE)=644.631 E(IMPR)=129.551 E(VDW )=687.858 E(ELEC)=-15596.194 | | E(HARM)=1071.302 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=19.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5880.923 E(kin)=4319.420 temperature=300.953 | | Etotal =-10200.344 grad(E)=28.924 E(BOND)=1599.105 E(ANGL)=1173.566 | | E(DIHE)=638.391 E(IMPR)=141.551 E(VDW )=670.004 E(ELEC)=-15562.169 | | E(HARM)=1114.927 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=17.457 | | 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)=16.218 E(kin)=65.814 temperature=4.586 | | Etotal =70.095 grad(E)=0.657 E(BOND)=59.219 E(ANGL)=43.155 | | E(DIHE)=4.013 E(IMPR)=6.436 E(VDW )=13.498 E(ELEC)=41.623 | | E(HARM)=23.525 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=2.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6055.451 E(kin)=4217.177 temperature=293.829 | | Etotal =-10272.628 grad(E)=28.618 E(BOND)=1574.476 E(ANGL)=1160.388 | | E(DIHE)=632.145 E(IMPR)=137.491 E(VDW )=682.270 E(ELEC)=-15566.688 | | E(HARM)=1082.244 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=18.814 | | 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 200 steps ----------------------- | E(kin)+E(total)=563.948 E(kin)=210.167 temperature=14.643 | | Etotal =419.630 grad(E)=1.290 E(BOND)=99.684 E(ANGL)=76.428 | | E(DIHE)=5.542 E(IMPR)=5.930 E(VDW )=60.841 E(ELEC)=120.388 | | E(HARM)=220.944 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=3.535 | | 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] : 27.85157 -0.36459 -13.64909 velocity [A/ps] : -0.00384 -0.01605 0.00018 ang. mom. [amu A/ps] : 13161.76430 88229.86741-253869.67577 kin. ener. [Kcal/mol] : 0.07839 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85157 -0.36459 -13.64909 velocity [A/ps] : 0.02905 0.01235 0.03102 ang. mom. [amu A/ps] : 129994.64875-108520.50714 437861.42385 kin. ener. [Kcal/mol] : 0.56363 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85157 -0.36459 -13.64909 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5698.941 E(kin)=5713.262 temperature=398.068 | | Etotal =-11412.203 grad(E)=27.842 E(BOND)=1569.729 E(ANGL)=1123.536 | | E(DIHE)=644.631 E(IMPR)=129.551 E(VDW )=687.858 E(ELEC)=-15596.194 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=19.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2795.817 E(kin)=5592.027 temperature=389.621 | | Etotal =-8387.844 grad(E)=34.524 E(BOND)=2243.843 E(ANGL)=1490.833 | | E(DIHE)=646.371 E(IMPR)=158.957 E(VDW )=610.017 E(ELEC)=-15153.004 | | E(HARM)=1584.153 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=23.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4045.587 E(kin)=5264.951 temperature=366.832 | | Etotal =-9310.538 grad(E)=32.541 E(BOND)=1964.745 E(ANGL)=1415.487 | | E(DIHE)=641.618 E(IMPR)=142.563 E(VDW )=682.055 E(ELEC)=-15383.314 | | E(HARM)=1194.612 E(CDIH)=8.304 E(NCS )=0.000 E(NOE )=23.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=960.098 E(kin)=221.974 temperature=15.466 | | Etotal =853.393 grad(E)=1.693 E(BOND)=154.808 E(ANGL)=110.512 | | E(DIHE)=4.383 E(IMPR)=8.892 E(VDW )=57.385 E(ELEC)=158.491 | | E(HARM)=525.865 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=2.813 | | 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 472715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2869.009 E(kin)=5720.243 temperature=398.554 | | Etotal =-8589.252 grad(E)=35.047 E(BOND)=2168.272 E(ANGL)=1646.442 | | E(DIHE)=641.847 E(IMPR)=153.086 E(VDW )=701.741 E(ELEC)=-15373.899 | | E(HARM)=1437.211 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=25.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2790.631 E(kin)=5757.431 temperature=401.145 | | Etotal =-8548.063 grad(E)=34.472 E(BOND)=2153.672 E(ANGL)=1551.062 | | E(DIHE)=646.413 E(IMPR)=150.691 E(VDW )=620.025 E(ELEC)=-15130.552 | | E(HARM)=1430.116 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=22.254 | | 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)=47.359 E(kin)=86.353 temperature=6.017 | | Etotal =101.412 grad(E)=0.695 E(BOND)=68.029 E(ANGL)=58.349 | | E(DIHE)=1.933 E(IMPR)=4.693 E(VDW )=35.820 E(ELEC)=102.905 | | E(HARM)=49.671 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=2.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3418.109 E(kin)=5511.191 temperature=383.989 | | Etotal =-8929.301 grad(E)=33.507 E(BOND)=2059.208 E(ANGL)=1483.274 | | E(DIHE)=644.015 E(IMPR)=146.627 E(VDW )=651.040 E(ELEC)=-15256.933 | | E(HARM)=1312.364 E(CDIH)=8.280 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 100 steps ----------------------- | E(kin)+E(total)=925.064 E(kin)=298.327 temperature=20.786 | | Etotal =717.373 grad(E)=1.614 E(BOND)=152.381 E(ANGL)=111.373 | | E(DIHE)=4.150 E(IMPR)=8.189 E(VDW )=57.009 E(ELEC)=183.920 | | E(HARM)=391.620 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=2.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2942.998 E(kin)=5719.578 temperature=398.508 | | Etotal =-8662.576 grad(E)=34.053 E(BOND)=2130.799 E(ANGL)=1550.003 | | E(DIHE)=654.730 E(IMPR)=157.181 E(VDW )=629.771 E(ELEC)=-15166.232 | | E(HARM)=1348.001 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=25.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2943.820 E(kin)=5751.479 temperature=400.730 | | Etotal =-8695.298 grad(E)=34.183 E(BOND)=2131.059 E(ANGL)=1552.022 | | E(DIHE)=644.086 E(IMPR)=149.572 E(VDW )=701.498 E(ELEC)=-15275.410 | | E(HARM)=1366.195 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=27.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.805 E(kin)=82.970 temperature=5.781 | | Etotal =82.285 grad(E)=0.747 E(BOND)=56.065 E(ANGL)=52.641 | | E(DIHE)=4.716 E(IMPR)=5.319 E(VDW )=28.676 E(ELEC)=57.694 | | E(HARM)=33.744 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=2.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3260.013 E(kin)=5591.287 temperature=389.569 | | Etotal =-8851.300 grad(E)=33.732 E(BOND)=2083.158 E(ANGL)=1506.190 | | E(DIHE)=644.039 E(IMPR)=147.609 E(VDW )=667.859 E(ELEC)=-15263.092 | | E(HARM)=1330.308 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=24.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=787.897 E(kin)=272.870 temperature=19.012 | | Etotal =597.920 grad(E)=1.423 E(BOND)=132.947 E(ANGL)=101.209 | | E(DIHE)=4.347 E(IMPR)=7.487 E(VDW )=54.832 E(ELEC)=154.066 | | E(HARM)=321.353 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=3.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3053.475 E(kin)=5914.363 temperature=412.079 | | Etotal =-8967.838 grad(E)=32.925 E(BOND)=2029.808 E(ANGL)=1474.033 | | E(DIHE)=649.936 E(IMPR)=159.012 E(VDW )=686.503 E(ELEC)=-15297.316 | | E(HARM)=1299.702 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=21.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2953.984 E(kin)=5764.155 temperature=401.614 | | Etotal =-8718.138 grad(E)=34.132 E(BOND)=2122.905 E(ANGL)=1540.605 | | E(DIHE)=655.840 E(IMPR)=159.545 E(VDW )=651.521 E(ELEC)=-15230.678 | | E(HARM)=1350.154 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=23.268 | | 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)=30.613 E(kin)=67.209 temperature=4.683 | | Etotal =85.682 grad(E)=0.592 E(BOND)=61.108 E(ANGL)=44.597 | | E(DIHE)=3.151 E(IMPR)=5.158 E(VDW )=30.873 E(ELEC)=71.235 | | E(HARM)=28.697 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=2.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3183.505 E(kin)=5634.504 temperature=392.580 | | Etotal =-8818.010 grad(E)=33.832 E(BOND)=2093.095 E(ANGL)=1514.794 | | E(DIHE)=646.989 E(IMPR)=150.593 E(VDW )=663.775 E(ELEC)=-15254.988 | | E(HARM)=1335.269 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=24.036 | | 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 200 steps ----------------------- | E(kin)+E(total)=695.256 E(kin)=250.152 temperature=17.429 | | Etotal =522.772 grad(E)=1.279 E(BOND)=120.358 E(ANGL)=91.661 | | E(DIHE)=6.540 E(IMPR)=8.684 E(VDW )=50.431 E(ELEC)=138.809 | | E(HARM)=278.802 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=3.262 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85680 -0.36785 -13.64603 velocity [A/ps] : 0.01042 0.00713 -0.00188 ang. mom. [amu A/ps] : 52291.27485-179144.80647 -82369.25503 kin. ener. [Kcal/mol] : 0.04685 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85680 -0.36785 -13.64603 velocity [A/ps] : -0.04380 0.02682 0.00569 ang. mom. [amu A/ps] : -69078.11173 -94610.98442 134280.24954 kin. ener. [Kcal/mol] : 0.76819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85680 -0.36785 -13.64603 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3148.843 E(kin)=7118.698 temperature=495.991 | | Etotal =-10267.541 grad(E)=32.450 E(BOND)=2029.808 E(ANGL)=1474.033 | | E(DIHE)=649.936 E(IMPR)=159.012 E(VDW )=686.503 E(ELEC)=-15297.316 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=21.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=120.172 E(kin)=7056.575 temperature=491.662 | | Etotal =-6936.403 grad(E)=38.277 E(BOND)=2624.547 E(ANGL)=1901.328 | | E(DIHE)=663.270 E(IMPR)=192.191 E(VDW )=573.938 E(ELEC)=-14808.099 | | E(HARM)=1883.704 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=25.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1287.323 E(kin)=6640.139 temperature=462.647 | | Etotal =-7927.462 grad(E)=36.786 E(BOND)=2418.588 E(ANGL)=1778.327 | | E(DIHE)=659.533 E(IMPR)=169.945 E(VDW )=662.773 E(ELEC)=-15077.354 | | E(HARM)=1428.942 E(CDIH)=10.638 E(NCS )=0.000 E(NOE )=21.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1105.321 E(kin)=273.455 temperature=19.053 | | Etotal =993.041 grad(E)=1.749 E(BOND)=181.560 E(ANGL)=139.422 | | E(DIHE)=8.240 E(IMPR)=12.450 E(VDW )=81.472 E(ELEC)=153.841 | | E(HARM)=633.515 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=3.505 | | 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 473574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=31.165 E(kin)=7112.195 temperature=495.537 | | Etotal =-7081.030 grad(E)=39.521 E(BOND)=2640.733 E(ANGL)=2009.411 | | E(DIHE)=654.299 E(IMPR)=168.217 E(VDW )=708.178 E(ELEC)=-14923.884 | | E(HARM)=1627.267 E(CDIH)=5.527 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=99.318 E(kin)=7196.369 temperature=501.402 | | Etotal =-7097.051 grad(E)=38.710 E(BOND)=2628.183 E(ANGL)=1924.378 | | E(DIHE)=649.826 E(IMPR)=176.733 E(VDW )=607.003 E(ELEC)=-14794.281 | | E(HARM)=1677.295 E(CDIH)=11.089 E(NCS )=0.000 E(NOE )=22.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.970 E(kin)=122.124 temperature=8.509 | | Etotal =135.184 grad(E)=1.041 E(BOND)=85.308 E(ANGL)=73.730 | | E(DIHE)=4.648 E(IMPR)=5.079 E(VDW )=52.465 E(ELEC)=85.203 | | E(HARM)=77.971 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-594.002 E(kin)=6918.254 temperature=482.025 | | Etotal =-7512.256 grad(E)=37.748 E(BOND)=2523.385 E(ANGL)=1851.353 | | E(DIHE)=654.680 E(IMPR)=173.339 E(VDW )=634.888 E(ELEC)=-14935.817 | | E(HARM)=1553.119 E(CDIH)=10.864 E(NCS )=0.000 E(NOE )=21.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1045.501 E(kin)=349.562 temperature=24.356 | | Etotal =821.339 grad(E)=1.731 E(BOND)=176.361 E(ANGL)=133.304 | | E(DIHE)=8.265 E(IMPR)=10.096 E(VDW )=73.978 E(ELEC)=188.403 | | E(HARM)=468.114 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11.333 E(kin)=7270.559 temperature=506.571 | | Etotal =-7281.892 grad(E)=38.132 E(BOND)=2512.857 E(ANGL)=1864.811 | | E(DIHE)=643.385 E(IMPR)=182.923 E(VDW )=649.290 E(ELEC)=-14868.546 | | E(HARM)=1679.774 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=40.159 | | 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)=5.129 E(kin)=7183.999 temperature=500.540 | | Etotal =-7178.871 grad(E)=38.497 E(BOND)=2602.097 E(ANGL)=1931.443 | | E(DIHE)=642.267 E(IMPR)=171.639 E(VDW )=699.536 E(ELEC)=-14957.823 | | E(HARM)=1694.430 E(CDIH)=10.507 E(NCS )=0.000 E(NOE )=27.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.284 E(kin)=76.604 temperature=5.337 | | Etotal =76.887 grad(E)=0.595 E(BOND)=66.483 E(ANGL)=62.842 | | E(DIHE)=5.242 E(IMPR)=6.396 E(VDW )=25.488 E(ELEC)=59.251 | | E(HARM)=39.506 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-394.292 E(kin)=7006.836 temperature=488.197 | | Etotal =-7401.128 grad(E)=37.997 E(BOND)=2549.623 E(ANGL)=1878.049 | | E(DIHE)=650.542 E(IMPR)=172.772 E(VDW )=656.437 E(ELEC)=-14943.152 | | E(HARM)=1600.223 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=23.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=899.212 E(kin)=314.821 temperature=21.935 | | Etotal =690.219 grad(E)=1.497 E(BOND)=153.576 E(ANGL)=120.783 | | E(DIHE)=9.431 E(IMPR)=9.068 E(VDW )=69.237 E(ELEC)=157.929 | | E(HARM)=388.645 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-83.270 E(kin)=7319.123 temperature=509.955 | | Etotal =-7402.393 grad(E)=37.244 E(BOND)=2520.817 E(ANGL)=1812.428 | | E(DIHE)=657.358 E(IMPR)=170.711 E(VDW )=593.079 E(ELEC)=-14816.039 | | E(HARM)=1613.662 E(CDIH)=19.593 E(NCS )=0.000 E(NOE )=25.997 | | 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)=-28.164 E(kin)=7189.461 temperature=500.921 | | Etotal =-7217.625 grad(E)=38.383 E(BOND)=2582.934 E(ANGL)=1923.552 | | E(DIHE)=645.770 E(IMPR)=178.783 E(VDW )=612.466 E(ELEC)=-14880.589 | | E(HARM)=1675.434 E(CDIH)=13.382 E(NCS )=0.000 E(NOE )=30.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.817 E(kin)=72.304 temperature=5.038 | | Etotal =77.820 grad(E)=0.573 E(BOND)=80.515 E(ANGL)=51.871 | | E(DIHE)=4.995 E(IMPR)=4.791 E(VDW )=21.764 E(ELEC)=56.290 | | E(HARM)=26.823 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-302.760 E(kin)=7052.492 temperature=491.378 | | Etotal =-7355.252 grad(E)=38.094 E(BOND)=2557.950 E(ANGL)=1889.425 | | E(DIHE)=649.349 E(IMPR)=174.275 E(VDW )=645.444 E(ELEC)=-14927.512 | | E(HARM)=1619.025 E(CDIH)=11.404 E(NCS )=0.000 E(NOE )=25.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=794.770 E(kin)=286.172 temperature=19.939 | | Etotal =604.259 grad(E)=1.338 E(BOND)=139.707 E(ANGL)=109.555 | | E(DIHE)=8.787 E(IMPR)=8.613 E(VDW )=63.846 E(ELEC)=142.240 | | E(HARM)=338.414 E(CDIH)=3.718 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00642 0.03387 0.02333 ang. mom. [amu A/ps] : 46027.11445 223915.61636 285716.91256 kin. ener. [Kcal/mol] : 0.49849 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.08314 -0.00969 0.01408 ang. mom. [amu A/ps] :-190059.43146 7259.80038 -87882.53235 kin. ener. [Kcal/mol] : 2.07290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/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 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 472332 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)=-542.064 E(kin)=7159.275 temperature=498.818 | | Etotal =-7701.339 grad(E)=36.780 E(BOND)=2520.817 E(ANGL)=1812.428 | | E(DIHE)=1972.074 E(IMPR)=170.711 E(VDW )=593.079 E(ELEC)=-14816.039 | | E(HARM)=0.000 E(CDIH)=19.593 E(NCS )=0.000 E(NOE )=25.997 | | 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 472149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-324.510 E(kin)=7312.718 temperature=509.509 | | Etotal =-7637.228 grad(E)=36.832 E(BOND)=2437.395 E(ANGL)=1994.282 | | E(DIHE)=1664.176 E(IMPR)=213.020 E(VDW )=574.007 E(ELEC)=-14565.096 | | E(HARM)=0.000 E(CDIH)=11.319 E(NCS )=0.000 E(NOE )=33.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-343.124 E(kin)=7152.465 temperature=498.343 | | Etotal =-7495.589 grad(E)=37.023 E(BOND)=2503.696 E(ANGL)=2011.074 | | E(DIHE)=1788.625 E(IMPR)=194.718 E(VDW )=736.257 E(ELEC)=-14781.364 | | E(HARM)=0.000 E(CDIH)=15.139 E(NCS )=0.000 E(NOE )=36.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.816 E(kin)=98.075 temperature=6.833 | | Etotal =147.148 grad(E)=0.323 E(BOND)=80.064 E(ANGL)=76.313 | | E(DIHE)=75.673 E(IMPR)=11.049 E(VDW )=85.865 E(ELEC)=122.109 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=7.205 | | 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 472620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-773.100 E(kin)=7213.603 temperature=502.603 | | Etotal =-7986.703 grad(E)=36.882 E(BOND)=2434.260 E(ANGL)=2016.445 | | E(DIHE)=1558.100 E(IMPR)=224.784 E(VDW )=470.349 E(ELEC)=-14747.344 | | E(HARM)=0.000 E(CDIH)=17.455 E(NCS )=0.000 E(NOE )=39.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-564.451 E(kin)=7231.366 temperature=503.841 | | Etotal =-7795.817 grad(E)=36.826 E(BOND)=2459.524 E(ANGL)=2002.831 | | E(DIHE)=1585.816 E(IMPR)=206.467 E(VDW )=491.940 E(ELEC)=-14593.380 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=37.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.490 E(kin)=55.073 temperature=3.837 | | Etotal =118.889 grad(E)=0.254 E(BOND)=68.339 E(ANGL)=34.634 | | E(DIHE)=34.174 E(IMPR)=8.025 E(VDW )=41.127 E(ELEC)=79.607 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=7.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-453.787 E(kin)=7191.915 temperature=501.092 | | Etotal =-7645.703 grad(E)=36.924 E(BOND)=2481.610 E(ANGL)=2006.953 | | E(DIHE)=1687.220 E(IMPR)=200.593 E(VDW )=614.098 E(ELEC)=-14687.372 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=36.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.289 E(kin)=88.782 temperature=6.186 | | Etotal =201.067 grad(E)=0.307 E(BOND)=77.640 E(ANGL)=59.402 | | E(DIHE)=117.175 E(IMPR)=11.303 E(VDW )=139.481 E(ELEC)=139.494 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=7.543 | | 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 473998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-862.192 E(kin)=7194.936 temperature=501.302 | | Etotal =-8057.127 grad(E)=37.044 E(BOND)=2431.740 E(ANGL)=2015.005 | | E(DIHE)=1553.182 E(IMPR)=221.628 E(VDW )=521.174 E(ELEC)=-14855.644 | | E(HARM)=0.000 E(CDIH)=23.935 E(NCS )=0.000 E(NOE )=31.854 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-784.838 E(kin)=7187.454 temperature=500.781 | | Etotal =-7972.292 grad(E)=36.556 E(BOND)=2429.755 E(ANGL)=2043.020 | | E(DIHE)=1556.823 E(IMPR)=222.142 E(VDW )=478.119 E(ELEC)=-14758.942 | | E(HARM)=0.000 E(CDIH)=19.618 E(NCS )=0.000 E(NOE )=37.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.893 E(kin)=64.673 temperature=4.506 | | Etotal =81.393 grad(E)=0.490 E(BOND)=61.244 E(ANGL)=42.050 | | E(DIHE)=7.308 E(IMPR)=4.703 E(VDW )=17.993 E(ELEC)=51.003 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=6.267 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-564.138 E(kin)=7190.428 temperature=500.988 | | Etotal =-7754.566 grad(E)=36.802 E(BOND)=2464.325 E(ANGL)=2018.975 | | E(DIHE)=1643.755 E(IMPR)=207.776 E(VDW )=568.772 E(ELEC)=-14711.229 | | E(HARM)=0.000 E(CDIH)=16.055 E(NCS )=0.000 E(NOE )=37.005 | | 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 150 steps ----------------------- | E(kin)+E(total)=208.543 E(kin)=81.569 temperature=5.683 | | Etotal =229.919 grad(E)=0.416 E(BOND)=76.593 E(ANGL)=56.841 | | E(DIHE)=113.796 E(IMPR)=13.991 E(VDW )=131.098 E(ELEC)=122.383 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=7.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1029.861 E(kin)=7206.390 temperature=502.100 | | Etotal =-8236.251 grad(E)=36.317 E(BOND)=2397.400 E(ANGL)=1994.038 | | E(DIHE)=1522.782 E(IMPR)=230.571 E(VDW )=578.514 E(ELEC)=-15008.284 | | E(HARM)=0.000 E(CDIH)=14.060 E(NCS )=0.000 E(NOE )=34.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-958.419 E(kin)=7196.878 temperature=501.438 | | Etotal =-8155.298 grad(E)=36.331 E(BOND)=2409.650 E(ANGL)=2012.790 | | E(DIHE)=1539.686 E(IMPR)=226.247 E(VDW )=582.678 E(ELEC)=-14980.287 | | E(HARM)=0.000 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=37.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.778 E(kin)=58.743 temperature=4.093 | | Etotal =71.160 grad(E)=0.499 E(BOND)=61.449 E(ANGL)=46.955 | | E(DIHE)=15.405 E(IMPR)=7.317 E(VDW )=45.556 E(ELEC)=66.646 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-662.708 E(kin)=7192.041 temperature=501.101 | | Etotal =-7854.749 grad(E)=36.684 E(BOND)=2450.656 E(ANGL)=2017.429 | | E(DIHE)=1617.738 E(IMPR)=212.394 E(VDW )=572.248 E(ELEC)=-14778.493 | | E(HARM)=0.000 E(CDIH)=16.168 E(NCS )=0.000 E(NOE )=37.112 | | 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)=249.170 E(kin)=76.554 temperature=5.334 | | Etotal =266.501 grad(E)=0.483 E(BOND)=76.840 E(ANGL)=54.603 | | E(DIHE)=108.638 E(IMPR)=14.972 E(VDW )=115.953 E(ELEC)=160.989 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=7.247 | | 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 482494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1336.108 E(kin)=7192.967 temperature=501.165 | | Etotal =-8529.074 grad(E)=35.613 E(BOND)=2375.715 E(ANGL)=1961.289 | | E(DIHE)=1509.456 E(IMPR)=229.851 E(VDW )=417.674 E(ELEC)=-15063.136 | | E(HARM)=0.000 E(CDIH)=11.169 E(NCS )=0.000 E(NOE )=28.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1176.586 E(kin)=7212.026 temperature=502.493 | | Etotal =-8388.612 grad(E)=36.061 E(BOND)=2385.889 E(ANGL)=1989.743 | | E(DIHE)=1505.084 E(IMPR)=225.234 E(VDW )=495.493 E(ELEC)=-15037.118 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=32.692 | | 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)=86.465 E(kin)=47.790 temperature=3.330 | | Etotal =102.902 grad(E)=0.431 E(BOND)=50.358 E(ANGL)=56.411 | | E(DIHE)=9.583 E(IMPR)=3.680 E(VDW )=54.399 E(ELEC)=37.263 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=5.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-765.484 E(kin)=7196.038 temperature=501.379 | | Etotal =-7961.522 grad(E)=36.559 E(BOND)=2437.703 E(ANGL)=2011.892 | | E(DIHE)=1595.207 E(IMPR)=214.962 E(VDW )=556.897 E(ELEC)=-14830.218 | | E(HARM)=0.000 E(CDIH)=15.809 E(NCS )=0.000 E(NOE )=36.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=305.639 E(kin)=72.174 temperature=5.029 | | Etotal =323.323 grad(E)=0.535 E(BOND)=76.823 E(ANGL)=56.074 | | E(DIHE)=107.195 E(IMPR)=14.437 E(VDW )=110.863 E(ELEC)=178.083 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=7.168 | | 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 486881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1364.730 E(kin)=7263.004 temperature=506.045 | | Etotal =-8627.734 grad(E)=35.308 E(BOND)=2418.237 E(ANGL)=1900.839 | | E(DIHE)=1522.189 E(IMPR)=229.673 E(VDW )=477.594 E(ELEC)=-15222.435 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=30.696 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1296.612 E(kin)=7180.709 temperature=500.311 | | Etotal =-8477.320 grad(E)=35.908 E(BOND)=2369.242 E(ANGL)=1980.956 | | E(DIHE)=1522.396 E(IMPR)=238.301 E(VDW )=481.987 E(ELEC)=-15115.980 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=32.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.532 E(kin)=57.841 temperature=4.030 | | Etotal =68.008 grad(E)=0.501 E(BOND)=55.736 E(ANGL)=54.441 | | E(DIHE)=6.663 E(IMPR)=8.804 E(VDW )=23.847 E(ELEC)=70.760 | | E(HARM)=0.000 E(CDIH)=2.961 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-854.005 E(kin)=7193.483 temperature=501.201 | | Etotal =-8047.488 grad(E)=36.451 E(BOND)=2426.293 E(ANGL)=2006.736 | | E(DIHE)=1583.072 E(IMPR)=218.852 E(VDW )=544.412 E(ELEC)=-14877.845 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=35.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=342.250 E(kin)=70.222 temperature=4.893 | | Etotal =353.322 grad(E)=0.582 E(BOND)=78.019 E(ANGL)=56.984 | | E(DIHE)=101.584 E(IMPR)=16.194 E(VDW )=105.434 E(ELEC)=196.479 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=7.172 | | 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 493251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1586.688 E(kin)=7115.903 temperature=495.796 | | Etotal =-8702.590 grad(E)=35.787 E(BOND)=2445.346 E(ANGL)=1968.817 | | E(DIHE)=1495.921 E(IMPR)=226.949 E(VDW )=574.912 E(ELEC)=-15456.772 | | E(HARM)=0.000 E(CDIH)=17.288 E(NCS )=0.000 E(NOE )=24.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1467.231 E(kin)=7201.750 temperature=501.777 | | Etotal =-8668.981 grad(E)=35.723 E(BOND)=2349.427 E(ANGL)=1971.697 | | E(DIHE)=1509.537 E(IMPR)=226.445 E(VDW )=531.546 E(ELEC)=-15304.027 | | E(HARM)=0.000 E(CDIH)=16.048 E(NCS )=0.000 E(NOE )=30.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.225 E(kin)=52.868 temperature=3.684 | | Etotal =84.991 grad(E)=0.466 E(BOND)=54.999 E(ANGL)=48.273 | | E(DIHE)=6.805 E(IMPR)=4.864 E(VDW )=21.425 E(ELEC)=73.206 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-941.609 E(kin)=7194.664 temperature=501.283 | | Etotal =-8136.273 grad(E)=36.347 E(BOND)=2415.312 E(ANGL)=2001.730 | | E(DIHE)=1572.567 E(IMPR)=219.936 E(VDW )=542.574 E(ELEC)=-14938.728 | | E(HARM)=0.000 E(CDIH)=15.457 E(NCS )=0.000 E(NOE )=34.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=383.454 E(kin)=68.076 temperature=4.743 | | Etotal =394.121 grad(E)=0.622 E(BOND)=79.831 E(ANGL)=57.153 | | E(DIHE)=97.539 E(IMPR)=15.337 E(VDW )=98.052 E(ELEC)=236.844 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=7.142 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1329.881 E(kin)=7153.500 temperature=498.415 | | Etotal =-8483.381 grad(E)=35.977 E(BOND)=2367.426 E(ANGL)=2081.266 | | E(DIHE)=1480.862 E(IMPR)=221.846 E(VDW )=546.822 E(ELEC)=-15242.629 | | E(HARM)=0.000 E(CDIH)=27.116 E(NCS )=0.000 E(NOE )=33.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1454.142 E(kin)=7145.799 temperature=497.879 | | Etotal =-8599.940 grad(E)=35.681 E(BOND)=2332.148 E(ANGL)=2016.773 | | E(DIHE)=1492.958 E(IMPR)=232.863 E(VDW )=558.864 E(ELEC)=-15286.193 | | E(HARM)=0.000 E(CDIH)=18.897 E(NCS )=0.000 E(NOE )=33.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.213 E(kin)=50.330 temperature=3.507 | | Etotal =103.992 grad(E)=0.414 E(BOND)=62.957 E(ANGL)=46.995 | | E(DIHE)=3.911 E(IMPR)=8.068 E(VDW )=30.790 E(ELEC)=106.335 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=5.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1005.675 E(kin)=7188.556 temperature=500.858 | | Etotal =-8194.231 grad(E)=36.264 E(BOND)=2404.916 E(ANGL)=2003.610 | | E(DIHE)=1562.616 E(IMPR)=221.552 E(VDW )=544.610 E(ELEC)=-14982.161 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=34.738 | | 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 400 steps ----------------------- | E(kin)+E(total)=398.060 E(kin)=68.065 temperature=4.742 | | Etotal =400.975 grad(E)=0.639 E(BOND)=82.633 E(ANGL)=56.205 | | E(DIHE)=94.972 E(IMPR)=15.239 E(VDW )=92.520 E(ELEC)=252.392 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=7.004 | | 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 505879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1603.772 E(kin)=7109.939 temperature=495.380 | | Etotal =-8713.711 grad(E)=35.823 E(BOND)=2458.820 E(ANGL)=1970.674 | | E(DIHE)=1492.468 E(IMPR)=220.988 E(VDW )=450.043 E(ELEC)=-15346.384 | | E(HARM)=0.000 E(CDIH)=20.552 E(NCS )=0.000 E(NOE )=19.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1486.495 E(kin)=7209.494 temperature=502.317 | | Etotal =-8695.989 grad(E)=35.651 E(BOND)=2322.513 E(ANGL)=2029.996 | | E(DIHE)=1493.606 E(IMPR)=222.801 E(VDW )=446.735 E(ELEC)=-15254.336 | | E(HARM)=0.000 E(CDIH)=18.288 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.227 E(kin)=42.793 temperature=2.982 | | Etotal =78.222 grad(E)=0.313 E(BOND)=60.446 E(ANGL)=40.941 | | E(DIHE)=11.495 E(IMPR)=6.298 E(VDW )=39.004 E(ELEC)=54.600 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=4.698 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1059.100 E(kin)=7190.882 temperature=501.020 | | Etotal =-8249.982 grad(E)=36.196 E(BOND)=2395.761 E(ANGL)=2006.542 | | E(DIHE)=1554.948 E(IMPR)=221.691 E(VDW )=533.735 E(ELEC)=-15012.403 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=33.590 | | 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 450 steps ----------------------- | E(kin)+E(total)=405.456 E(kin)=66.067 temperature=4.603 | | Etotal =410.440 grad(E)=0.641 E(BOND)=84.535 E(ANGL)=55.344 | | E(DIHE)=92.209 E(IMPR)=14.526 E(VDW )=93.402 E(ELEC)=253.518 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=7.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1496.606 E(kin)=7171.863 temperature=499.695 | | Etotal =-8668.469 grad(E)=35.460 E(BOND)=2396.301 E(ANGL)=1985.306 | | E(DIHE)=1493.777 E(IMPR)=220.991 E(VDW )=334.914 E(ELEC)=-15156.327 | | E(HARM)=0.000 E(CDIH)=20.961 E(NCS )=0.000 E(NOE )=35.607 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1543.572 E(kin)=7163.341 temperature=499.101 | | Etotal =-8706.913 grad(E)=35.647 E(BOND)=2323.216 E(ANGL)=1993.826 | | E(DIHE)=1495.815 E(IMPR)=233.635 E(VDW )=411.650 E(ELEC)=-15206.075 | | E(HARM)=0.000 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=25.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.780 E(kin)=43.817 temperature=3.053 | | Etotal =57.072 grad(E)=0.179 E(BOND)=52.249 E(ANGL)=23.163 | | E(DIHE)=8.147 E(IMPR)=9.710 E(VDW )=49.356 E(ELEC)=82.908 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=3.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1107.547 E(kin)=7188.128 temperature=500.828 | | Etotal =-8295.675 grad(E)=36.141 E(BOND)=2388.506 E(ANGL)=2005.271 | | E(DIHE)=1549.035 E(IMPR)=222.885 E(VDW )=521.527 E(ELEC)=-15031.770 | | E(HARM)=0.000 E(CDIH)=16.124 E(NCS )=0.000 E(NOE )=32.747 | | 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 500 steps ----------------------- | E(kin)+E(total)=411.405 E(kin)=64.720 temperature=4.509 | | Etotal =413.197 grad(E)=0.632 E(BOND)=84.724 E(ANGL)=53.150 | | E(DIHE)=89.295 E(IMPR)=14.566 E(VDW )=97.142 E(ELEC)=248.812 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=7.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 518733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1685.567 E(kin)=7147.595 temperature=498.004 | | Etotal =-8833.162 grad(E)=35.419 E(BOND)=2343.676 E(ANGL)=2030.289 | | E(DIHE)=1480.012 E(IMPR)=225.078 E(VDW )=468.681 E(ELEC)=-15431.703 | | E(HARM)=0.000 E(CDIH)=16.853 E(NCS )=0.000 E(NOE )=33.952 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1562.213 E(kin)=7199.770 temperature=501.639 | | Etotal =-8761.983 grad(E)=35.516 E(BOND)=2312.642 E(ANGL)=2016.196 | | E(DIHE)=1467.691 E(IMPR)=226.883 E(VDW )=419.801 E(ELEC)=-15253.027 | | E(HARM)=0.000 E(CDIH)=18.091 E(NCS )=0.000 E(NOE )=29.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.350 E(kin)=40.853 temperature=2.846 | | Etotal =79.784 grad(E)=0.239 E(BOND)=51.003 E(ANGL)=36.900 | | E(DIHE)=9.090 E(IMPR)=3.689 E(VDW )=49.193 E(ELEC)=122.024 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=4.559 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1148.880 E(kin)=7189.187 temperature=500.902 | | Etotal =-8338.067 grad(E)=36.084 E(BOND)=2381.609 E(ANGL)=2006.264 | | E(DIHE)=1541.640 E(IMPR)=223.249 E(VDW )=512.279 E(ELEC)=-15051.884 | | E(HARM)=0.000 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=32.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=413.904 E(kin)=63.014 temperature=4.390 | | Etotal =416.845 grad(E)=0.633 E(BOND)=85.075 E(ANGL)=51.978 | | E(DIHE)=88.335 E(IMPR)=13.980 E(VDW )=98.255 E(ELEC)=248.353 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=7.498 | | 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 524916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1662.521 E(kin)=7171.417 temperature=499.664 | | Etotal =-8833.938 grad(E)=35.344 E(BOND)=2307.487 E(ANGL)=2049.747 | | E(DIHE)=1507.743 E(IMPR)=243.112 E(VDW )=499.408 E(ELEC)=-15475.839 | | E(HARM)=0.000 E(CDIH)=10.745 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1675.046 E(kin)=7173.091 temperature=499.780 | | Etotal =-8848.137 grad(E)=35.426 E(BOND)=2304.389 E(ANGL)=2021.913 | | E(DIHE)=1493.141 E(IMPR)=234.954 E(VDW )=473.282 E(ELEC)=-15418.797 | | E(HARM)=0.000 E(CDIH)=16.054 E(NCS )=0.000 E(NOE )=26.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.914 E(kin)=45.342 temperature=3.159 | | Etotal =45.630 grad(E)=0.192 E(BOND)=43.302 E(ANGL)=36.543 | | E(DIHE)=11.634 E(IMPR)=8.065 E(VDW )=35.537 E(ELEC)=63.595 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=1.955 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1192.728 E(kin)=7187.845 temperature=500.808 | | Etotal =-8380.573 grad(E)=36.029 E(BOND)=2375.174 E(ANGL)=2007.568 | | E(DIHE)=1537.598 E(IMPR)=224.224 E(VDW )=509.029 E(ELEC)=-15082.461 | | E(HARM)=0.000 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=32.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=422.163 E(kin)=61.895 temperature=4.313 | | Etotal =423.471 grad(E)=0.635 E(BOND)=85.126 E(ANGL)=51.055 | | E(DIHE)=85.696 E(IMPR)=13.966 E(VDW )=95.241 E(ELEC)=259.152 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1777.543 E(kin)=7194.855 temperature=501.297 | | Etotal =-8972.399 grad(E)=35.242 E(BOND)=2282.106 E(ANGL)=2000.943 | | E(DIHE)=1483.778 E(IMPR)=222.758 E(VDW )=384.762 E(ELEC)=-15383.858 | | E(HARM)=0.000 E(CDIH)=14.294 E(NCS )=0.000 E(NOE )=22.819 | | 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)=-1707.211 E(kin)=7192.156 temperature=501.109 | | Etotal =-8899.367 grad(E)=35.424 E(BOND)=2304.933 E(ANGL)=1994.406 | | E(DIHE)=1490.630 E(IMPR)=235.380 E(VDW )=472.030 E(ELEC)=-15438.614 | | E(HARM)=0.000 E(CDIH)=19.502 E(NCS )=0.000 E(NOE )=22.365 | | 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)=31.182 E(kin)=28.261 temperature=1.969 | | Etotal =45.198 grad(E)=0.226 E(BOND)=37.420 E(ANGL)=25.676 | | E(DIHE)=15.853 E(IMPR)=5.074 E(VDW )=29.449 E(ELEC)=34.692 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=2.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1232.303 E(kin)=7188.177 temperature=500.831 | | Etotal =-8420.480 grad(E)=35.983 E(BOND)=2369.771 E(ANGL)=2006.555 | | E(DIHE)=1533.985 E(IMPR)=225.082 E(VDW )=506.183 E(ELEC)=-15109.857 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=31.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=428.231 E(kin)=59.992 temperature=4.180 | | Etotal =429.885 grad(E)=0.635 E(BOND)=84.540 E(ANGL)=49.690 | | E(DIHE)=83.396 E(IMPR)=13.815 E(VDW )=92.396 E(ELEC)=266.633 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=7.559 | | 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 537069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1744.513 E(kin)=7147.824 temperature=498.020 | | Etotal =-8892.337 grad(E)=35.365 E(BOND)=2326.174 E(ANGL)=1969.795 | | E(DIHE)=1482.924 E(IMPR)=210.680 E(VDW )=411.914 E(ELEC)=-15330.320 | | E(HARM)=0.000 E(CDIH)=13.006 E(NCS )=0.000 E(NOE )=23.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1734.841 E(kin)=7170.608 temperature=499.607 | | Etotal =-8905.449 grad(E)=35.377 E(BOND)=2309.364 E(ANGL)=1977.254 | | E(DIHE)=1488.828 E(IMPR)=218.543 E(VDW )=366.728 E(ELEC)=-15309.044 | | E(HARM)=0.000 E(CDIH)=18.199 E(NCS )=0.000 E(NOE )=24.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.939 E(kin)=41.970 temperature=2.924 | | Etotal =49.236 grad(E)=0.208 E(BOND)=40.263 E(ANGL)=38.841 | | E(DIHE)=9.019 E(IMPR)=7.832 E(VDW )=18.841 E(ELEC)=35.587 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1268.199 E(kin)=7186.922 temperature=500.744 | | Etotal =-8455.121 grad(E)=35.939 E(BOND)=2365.456 E(ANGL)=2004.462 | | E(DIHE)=1530.760 E(IMPR)=224.615 E(VDW )=496.222 E(ELEC)=-15124.085 | | E(HARM)=0.000 E(CDIH)=16.649 E(NCS )=0.000 E(NOE )=30.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=432.580 E(kin)=59.062 temperature=4.115 | | Etotal =432.867 grad(E)=0.633 E(BOND)=83.632 E(ANGL)=49.573 | | E(DIHE)=81.235 E(IMPR)=13.581 E(VDW )=96.138 E(ELEC)=262.178 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=7.551 | | 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 542669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1809.629 E(kin)=7206.612 temperature=502.116 | | Etotal =-9016.242 grad(E)=35.235 E(BOND)=2271.253 E(ANGL)=1936.469 | | E(DIHE)=1497.238 E(IMPR)=242.828 E(VDW )=464.557 E(ELEC)=-15463.935 | | E(HARM)=0.000 E(CDIH)=14.893 E(NCS )=0.000 E(NOE )=20.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.772 E(kin)=7185.617 temperature=500.653 | | Etotal =-8978.389 grad(E)=35.252 E(BOND)=2295.391 E(ANGL)=1965.318 | | E(DIHE)=1482.356 E(IMPR)=232.924 E(VDW )=424.141 E(ELEC)=-15418.060 | | E(HARM)=0.000 E(CDIH)=15.211 E(NCS )=0.000 E(NOE )=24.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.249 E(kin)=35.317 temperature=2.461 | | Etotal =37.995 grad(E)=0.224 E(BOND)=42.637 E(ANGL)=38.893 | | E(DIHE)=9.148 E(IMPR)=10.270 E(VDW )=38.343 E(ELEC)=54.040 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=2.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1303.170 E(kin)=7186.835 temperature=500.738 | | Etotal =-8490.005 grad(E)=35.894 E(BOND)=2360.785 E(ANGL)=2001.853 | | E(DIHE)=1527.533 E(IMPR)=225.169 E(VDW )=491.417 E(ELEC)=-15143.683 | | E(HARM)=0.000 E(CDIH)=16.553 E(NCS )=0.000 E(NOE )=30.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=437.967 E(kin)=57.784 temperature=4.026 | | Etotal =438.196 grad(E)=0.638 E(BOND)=83.395 E(ANGL)=49.898 | | E(DIHE)=79.439 E(IMPR)=13.545 E(VDW )=95.119 E(ELEC)=264.058 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1833.832 E(kin)=7146.146 temperature=497.903 | | Etotal =-8979.978 grad(E)=35.473 E(BOND)=2249.369 E(ANGL)=1970.499 | | E(DIHE)=1479.606 E(IMPR)=237.029 E(VDW )=370.273 E(ELEC)=-15326.784 | | E(HARM)=0.000 E(CDIH)=16.485 E(NCS )=0.000 E(NOE )=23.546 | | 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)=-1833.690 E(kin)=7178.080 temperature=500.128 | | Etotal =-9011.770 grad(E)=35.277 E(BOND)=2291.177 E(ANGL)=1942.241 | | E(DIHE)=1477.755 E(IMPR)=236.184 E(VDW )=407.097 E(ELEC)=-15410.162 | | E(HARM)=0.000 E(CDIH)=16.443 E(NCS )=0.000 E(NOE )=27.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.364 E(kin)=37.729 temperature=2.629 | | Etotal =39.494 grad(E)=0.333 E(BOND)=40.248 E(ANGL)=32.175 | | E(DIHE)=8.489 E(IMPR)=4.983 E(VDW )=39.545 E(ELEC)=52.425 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1336.328 E(kin)=7186.288 temperature=500.700 | | Etotal =-8522.615 grad(E)=35.855 E(BOND)=2356.435 E(ANGL)=1998.127 | | E(DIHE)=1524.422 E(IMPR)=225.858 E(VDW )=486.147 E(ELEC)=-15160.338 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=30.188 | | 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 800 steps ----------------------- | E(kin)+E(total)=443.085 E(kin)=56.778 temperature=3.956 | | Etotal =442.791 grad(E)=0.641 E(BOND)=83.097 E(ANGL)=51.060 | | E(DIHE)=77.883 E(IMPR)=13.441 E(VDW )=94.850 E(ELEC)=264.010 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=7.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 551721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1813.147 E(kin)=7120.028 temperature=496.083 | | Etotal =-8933.175 grad(E)=35.827 E(BOND)=2300.827 E(ANGL)=2030.629 | | E(DIHE)=1462.963 E(IMPR)=231.517 E(VDW )=410.616 E(ELEC)=-15406.824 | | E(HARM)=0.000 E(CDIH)=15.335 E(NCS )=0.000 E(NOE )=21.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.076 E(kin)=7174.278 temperature=499.863 | | Etotal =-8977.354 grad(E)=35.357 E(BOND)=2297.320 E(ANGL)=1962.882 | | E(DIHE)=1468.948 E(IMPR)=236.372 E(VDW )=364.892 E(ELEC)=-15345.788 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=22.484 | | 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)=13.443 E(kin)=39.633 temperature=2.761 | | Etotal =43.107 grad(E)=0.396 E(BOND)=34.915 E(ANGL)=34.184 | | E(DIHE)=6.705 E(IMPR)=4.494 E(VDW )=36.927 E(ELEC)=43.452 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1363.783 E(kin)=7185.581 temperature=500.651 | | Etotal =-8549.365 grad(E)=35.826 E(BOND)=2352.957 E(ANGL)=1996.054 | | E(DIHE)=1521.159 E(IMPR)=226.476 E(VDW )=479.014 E(ELEC)=-15171.247 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=29.735 | | 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 850 steps ----------------------- | E(kin)+E(total)=443.676 E(kin)=55.987 temperature=3.901 | | Etotal =442.819 grad(E)=0.640 E(BOND)=82.244 E(ANGL)=50.904 | | E(DIHE)=76.694 E(IMPR)=13.317 E(VDW )=96.755 E(ELEC)=260.031 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=7.451 | | 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 554868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1705.249 E(kin)=7127.855 temperature=496.629 | | Etotal =-8833.104 grad(E)=36.281 E(BOND)=2365.622 E(ANGL)=2049.322 | | E(DIHE)=1456.721 E(IMPR)=247.820 E(VDW )=325.051 E(ELEC)=-15313.466 | | E(HARM)=0.000 E(CDIH)=20.572 E(NCS )=0.000 E(NOE )=15.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1774.075 E(kin)=7164.292 temperature=499.167 | | Etotal =-8938.367 grad(E)=35.414 E(BOND)=2300.119 E(ANGL)=1993.667 | | E(DIHE)=1471.631 E(IMPR)=236.561 E(VDW )=332.200 E(ELEC)=-15311.207 | | E(HARM)=0.000 E(CDIH)=17.203 E(NCS )=0.000 E(NOE )=21.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.720 E(kin)=49.460 temperature=3.446 | | Etotal =73.224 grad(E)=0.416 E(BOND)=45.257 E(ANGL)=30.432 | | E(DIHE)=17.292 E(IMPR)=9.934 E(VDW )=39.512 E(ELEC)=60.917 | | E(HARM)=0.000 E(CDIH)=3.904 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 900 steps ----------------------------- | E(kin)+E(total)=-1386.577 E(kin)=7184.399 temperature=500.568 | | Etotal =-8570.976 grad(E)=35.803 E(BOND)=2350.022 E(ANGL)=1995.921 | | E(DIHE)=1518.407 E(IMPR)=227.036 E(VDW )=470.858 E(ELEC)=-15179.022 | | E(HARM)=0.000 E(CDIH)=16.527 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 900 steps ----------------------- | E(kin)+E(total)=441.467 E(kin)=55.858 temperature=3.892 | | Etotal =439.809 grad(E)=0.637 E(BOND)=81.539 E(ANGL)=49.990 | | E(DIHE)=75.502 E(IMPR)=13.353 E(VDW )=100.295 E(ELEC)=255.135 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1718.198 E(kin)=7135.601 temperature=497.168 | | Etotal =-8853.799 grad(E)=35.920 E(BOND)=2284.980 E(ANGL)=2032.673 | | E(DIHE)=1477.116 E(IMPR)=244.897 E(VDW )=510.629 E(ELEC)=-15433.722 | | E(HARM)=0.000 E(CDIH)=13.208 E(NCS )=0.000 E(NOE )=16.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.025 E(kin)=7177.544 temperature=500.091 | | Etotal =-8931.569 grad(E)=35.402 E(BOND)=2299.401 E(ANGL)=1990.759 | | E(DIHE)=1463.087 E(IMPR)=236.408 E(VDW )=348.012 E(ELEC)=-15309.709 | | E(HARM)=0.000 E(CDIH)=17.963 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.667 E(kin)=49.216 temperature=3.429 | | Etotal =51.971 grad(E)=0.410 E(BOND)=43.689 E(ANGL)=25.256 | | E(DIHE)=8.419 E(IMPR)=3.365 E(VDW )=62.944 E(ELEC)=53.701 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=3.973 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1405.917 E(kin)=7184.038 temperature=500.543 | | Etotal =-8589.955 grad(E)=35.782 E(BOND)=2347.358 E(ANGL)=1995.650 | | E(DIHE)=1515.495 E(IMPR)=227.530 E(VDW )=464.392 E(ELEC)=-15185.900 | | E(HARM)=0.000 E(CDIH)=16.602 E(NCS )=0.000 E(NOE )=28.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=437.475 E(kin)=55.549 temperature=3.870 | | Etotal =435.749 grad(E)=0.633 E(BOND)=80.790 E(ANGL)=49.014 | | E(DIHE)=74.544 E(IMPR)=13.187 E(VDW )=102.424 E(ELEC)=250.342 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=7.540 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1645.973 E(kin)=7167.758 temperature=499.409 | | Etotal =-8813.731 grad(E)=36.116 E(BOND)=2295.224 E(ANGL)=2017.126 | | E(DIHE)=1468.558 E(IMPR)=232.160 E(VDW )=315.345 E(ELEC)=-15178.341 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=17.614 | | 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)=-1661.219 E(kin)=7168.435 temperature=499.456 | | Etotal =-8829.654 grad(E)=35.569 E(BOND)=2323.130 E(ANGL)=2007.832 | | E(DIHE)=1475.967 E(IMPR)=244.742 E(VDW )=365.526 E(ELEC)=-15282.289 | | E(HARM)=0.000 E(CDIH)=16.953 E(NCS )=0.000 E(NOE )=18.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.902 E(kin)=48.882 temperature=3.406 | | Etotal =48.692 grad(E)=0.393 E(BOND)=37.817 E(ANGL)=36.866 | | E(DIHE)=5.181 E(IMPR)=9.213 E(VDW )=92.746 E(ELEC)=103.741 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1418.682 E(kin)=7183.258 temperature=500.489 | | Etotal =-8601.940 grad(E)=35.771 E(BOND)=2346.146 E(ANGL)=1996.259 | | E(DIHE)=1513.519 E(IMPR)=228.390 E(VDW )=459.449 E(ELEC)=-15190.720 | | E(HARM)=0.000 E(CDIH)=16.620 E(NCS )=0.000 E(NOE )=28.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=430.041 E(kin)=55.339 temperature=3.856 | | Etotal =428.055 grad(E)=0.625 E(BOND)=79.372 E(ANGL)=48.552 | | E(DIHE)=73.175 E(IMPR)=13.547 E(VDW )=104.214 E(ELEC)=246.002 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=7.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1632.543 E(kin)=7245.291 temperature=504.811 | | Etotal =-8877.834 grad(E)=35.428 E(BOND)=2220.227 E(ANGL)=2041.858 | | E(DIHE)=1457.891 E(IMPR)=236.834 E(VDW )=302.576 E(ELEC)=-15188.485 | | E(HARM)=0.000 E(CDIH)=22.484 E(NCS )=0.000 E(NOE )=28.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1650.094 E(kin)=7175.302 temperature=499.934 | | Etotal =-8825.396 grad(E)=35.589 E(BOND)=2314.310 E(ANGL)=2041.053 | | E(DIHE)=1468.916 E(IMPR)=237.299 E(VDW )=298.329 E(ELEC)=-15234.116 | | E(HARM)=0.000 E(CDIH)=18.645 E(NCS )=0.000 E(NOE )=30.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.301 E(kin)=45.807 temperature=3.192 | | Etotal =50.998 grad(E)=0.315 E(BOND)=37.949 E(ANGL)=37.297 | | E(DIHE)=8.049 E(IMPR)=3.917 E(VDW )=10.706 E(ELEC)=26.009 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1429.702 E(kin)=7182.879 temperature=500.462 | | Etotal =-8612.580 grad(E)=35.762 E(BOND)=2344.630 E(ANGL)=1998.392 | | E(DIHE)=1511.395 E(IMPR)=228.814 E(VDW )=451.776 E(ELEC)=-15192.786 | | E(HARM)=0.000 E(CDIH)=16.716 E(NCS )=0.000 E(NOE )=28.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=422.599 E(kin)=54.949 temperature=3.829 | | Etotal =420.588 grad(E)=0.615 E(BOND)=78.195 E(ANGL)=49.013 | | E(DIHE)=72.062 E(IMPR)=13.383 E(VDW )=107.360 E(ELEC)=240.318 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=7.610 | | 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 563292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1779.767 E(kin)=7171.881 temperature=499.696 | | Etotal =-8951.647 grad(E)=35.476 E(BOND)=2236.714 E(ANGL)=2057.442 | | E(DIHE)=1481.105 E(IMPR)=233.280 E(VDW )=232.982 E(ELEC)=-15248.183 | | E(HARM)=0.000 E(CDIH)=22.947 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1707.777 E(kin)=7193.215 temperature=501.182 | | Etotal =-8900.992 grad(E)=35.528 E(BOND)=2315.265 E(ANGL)=2045.919 | | E(DIHE)=1469.801 E(IMPR)=237.198 E(VDW )=318.948 E(ELEC)=-15341.049 | | E(HARM)=0.000 E(CDIH)=19.694 E(NCS )=0.000 E(NOE )=33.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.464 E(kin)=37.288 temperature=2.598 | | Etotal =62.602 grad(E)=0.307 E(BOND)=35.125 E(ANGL)=32.862 | | E(DIHE)=6.118 E(IMPR)=3.601 E(VDW )=35.371 E(ELEC)=48.188 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1442.341 E(kin)=7183.349 temperature=500.495 | | Etotal =-8625.690 grad(E)=35.752 E(BOND)=2343.296 E(ANGL)=2000.552 | | E(DIHE)=1509.504 E(IMPR)=229.196 E(VDW )=445.739 E(ELEC)=-15199.526 | | E(HARM)=0.000 E(CDIH)=16.852 E(NCS )=0.000 E(NOE )=28.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=417.060 E(kin)=54.314 temperature=3.784 | | Etotal =415.500 grad(E)=0.607 E(BOND)=77.007 E(ANGL)=49.398 | | E(DIHE)=70.948 E(IMPR)=13.214 E(VDW )=108.741 E(ELEC)=237.038 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=7.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1774.304 E(kin)=7196.751 temperature=501.429 | | Etotal =-8971.055 grad(E)=35.172 E(BOND)=2287.857 E(ANGL)=2012.522 | | E(DIHE)=1500.864 E(IMPR)=257.043 E(VDW )=187.498 E(ELEC)=-15251.625 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=19.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1748.567 E(kin)=7175.353 temperature=499.938 | | Etotal =-8923.920 grad(E)=35.438 E(BOND)=2294.182 E(ANGL)=2018.917 | | E(DIHE)=1483.908 E(IMPR)=242.125 E(VDW )=185.843 E(ELEC)=-15190.339 | | E(HARM)=0.000 E(CDIH)=18.405 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.156 E(kin)=42.347 temperature=2.950 | | Etotal =50.117 grad(E)=0.370 E(BOND)=35.436 E(ANGL)=30.978 | | E(DIHE)=8.916 E(IMPR)=7.411 E(VDW )=22.678 E(ELEC)=53.405 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=6.130 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1455.656 E(kin)=7183.001 temperature=500.471 | | Etotal =-8638.657 grad(E)=35.738 E(BOND)=2341.160 E(ANGL)=2001.351 | | E(DIHE)=1508.392 E(IMPR)=229.758 E(VDW )=434.439 E(ELEC)=-15199.126 | | E(HARM)=0.000 E(CDIH)=16.919 E(NCS )=0.000 E(NOE )=28.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=412.684 E(kin)=53.873 temperature=3.754 | | Etotal =411.026 grad(E)=0.602 E(BOND)=76.336 E(ANGL)=48.886 | | E(DIHE)=69.610 E(IMPR)=13.280 E(VDW )=118.920 E(ELEC)=232.103 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=7.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1851.299 E(kin)=7164.657 temperature=499.193 | | Etotal =-9015.955 grad(E)=35.223 E(BOND)=2289.037 E(ANGL)=1982.935 | | E(DIHE)=1448.923 E(IMPR)=229.390 E(VDW )=371.626 E(ELEC)=-15391.150 | | E(HARM)=0.000 E(CDIH)=21.133 E(NCS )=0.000 E(NOE )=32.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.452 E(kin)=7184.893 temperature=500.603 | | Etotal =-8988.344 grad(E)=35.393 E(BOND)=2289.365 E(ANGL)=1997.416 | | E(DIHE)=1468.617 E(IMPR)=242.508 E(VDW )=294.172 E(ELEC)=-15325.373 | | E(HARM)=0.000 E(CDIH)=16.964 E(NCS )=0.000 E(NOE )=27.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.880 E(kin)=32.998 temperature=2.299 | | Etotal =41.638 grad(E)=0.212 E(BOND)=40.721 E(ANGL)=24.570 | | E(DIHE)=13.149 E(IMPR)=8.148 E(VDW )=44.742 E(ELEC)=55.858 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=7.748 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1470.147 E(kin)=7183.080 temperature=500.476 | | Etotal =-8653.227 grad(E)=35.724 E(BOND)=2339.002 E(ANGL)=2001.187 | | E(DIHE)=1506.734 E(IMPR)=230.289 E(VDW )=428.595 E(ELEC)=-15204.386 | | E(HARM)=0.000 E(CDIH)=16.921 E(NCS )=0.000 E(NOE )=28.432 | | 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 1200 steps ----------------------- | E(kin)+E(total)=409.963 E(kin)=53.169 temperature=3.705 | | Etotal =408.483 grad(E)=0.595 E(BOND)=75.899 E(ANGL)=48.125 | | E(DIHE)=68.658 E(IMPR)=13.352 E(VDW )=120.090 E(ELEC)=228.896 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=7.567 | | 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 567473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1905.928 E(kin)=7203.848 temperature=501.923 | | Etotal =-9109.776 grad(E)=35.146 E(BOND)=2260.593 E(ANGL)=2018.106 | | E(DIHE)=1461.884 E(IMPR)=225.045 E(VDW )=305.875 E(ELEC)=-15418.784 | | E(HARM)=0.000 E(CDIH)=20.292 E(NCS )=0.000 E(NOE )=17.213 | | 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)=-1821.361 E(kin)=7184.718 temperature=500.590 | | Etotal =-9006.079 grad(E)=35.348 E(BOND)=2284.918 E(ANGL)=2030.161 | | E(DIHE)=1462.241 E(IMPR)=229.654 E(VDW )=369.464 E(ELEC)=-15422.741 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=23.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.699 E(kin)=43.997 temperature=3.065 | | Etotal =58.165 grad(E)=0.165 E(BOND)=41.801 E(ANGL)=40.544 | | E(DIHE)=12.421 E(IMPR)=7.780 E(VDW )=38.193 E(ELEC)=40.184 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1484.196 E(kin)=7183.145 temperature=500.481 | | Etotal =-8667.341 grad(E)=35.709 E(BOND)=2336.839 E(ANGL)=2002.346 | | E(DIHE)=1504.955 E(IMPR)=230.264 E(VDW )=426.229 E(ELEC)=-15213.121 | | E(HARM)=0.000 E(CDIH)=16.926 E(NCS )=0.000 E(NOE )=28.222 | | 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 1250 steps ----------------------- | E(kin)+E(total)=407.580 E(kin)=52.834 temperature=3.681 | | Etotal =406.325 grad(E)=0.588 E(BOND)=75.580 E(ANGL)=48.181 | | E(DIHE)=67.879 E(IMPR)=13.175 E(VDW )=118.480 E(ELEC)=228.458 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=7.519 | | 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 568245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1946.728 E(kin)=7150.498 temperature=498.206 | | Etotal =-9097.225 grad(E)=35.130 E(BOND)=2255.895 E(ANGL)=2009.677 | | E(DIHE)=1480.306 E(IMPR)=232.091 E(VDW )=351.845 E(ELEC)=-15461.971 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=24.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.484 E(kin)=7179.589 temperature=500.233 | | Etotal =-9168.073 grad(E)=35.120 E(BOND)=2259.142 E(ANGL)=1971.298 | | E(DIHE)=1462.927 E(IMPR)=237.697 E(VDW )=270.242 E(ELEC)=-15408.152 | | E(HARM)=0.000 E(CDIH)=14.960 E(NCS )=0.000 E(NOE )=23.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.160 E(kin)=49.883 temperature=3.476 | | Etotal =60.712 grad(E)=0.153 E(BOND)=40.611 E(ANGL)=26.130 | | E(DIHE)=9.263 E(IMPR)=12.784 E(VDW )=30.366 E(ELEC)=28.629 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=2.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1503.591 E(kin)=7183.009 temperature=500.471 | | Etotal =-8686.600 grad(E)=35.686 E(BOND)=2333.850 E(ANGL)=2001.151 | | E(DIHE)=1503.338 E(IMPR)=230.550 E(VDW )=420.230 E(ELEC)=-15220.622 | | E(HARM)=0.000 E(CDIH)=16.851 E(NCS )=0.000 E(NOE )=28.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=411.367 E(kin)=52.728 temperature=3.674 | | Etotal =410.079 grad(E)=0.588 E(BOND)=76.022 E(ANGL)=47.896 | | E(DIHE)=67.075 E(IMPR)=13.237 E(VDW )=120.137 E(ELEC)=227.209 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=7.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1997.191 E(kin)=7184.501 temperature=500.575 | | Etotal =-9181.692 grad(E)=34.756 E(BOND)=2232.432 E(ANGL)=1993.095 | | E(DIHE)=1481.000 E(IMPR)=231.908 E(VDW )=273.531 E(ELEC)=-15436.412 | | E(HARM)=0.000 E(CDIH)=23.071 E(NCS )=0.000 E(NOE )=19.683 | | 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)=-1915.698 E(kin)=7183.277 temperature=500.490 | | Etotal =-9098.976 grad(E)=35.168 E(BOND)=2269.927 E(ANGL)=1984.878 | | E(DIHE)=1481.827 E(IMPR)=242.961 E(VDW )=301.765 E(ELEC)=-15415.078 | | E(HARM)=0.000 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=21.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.620 E(kin)=48.176 temperature=3.357 | | Etotal =66.675 grad(E)=0.323 E(BOND)=45.009 E(ANGL)=42.384 | | E(DIHE)=5.757 E(IMPR)=9.521 E(VDW )=50.332 E(ELEC)=45.617 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=5.042 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1518.855 E(kin)=7183.019 temperature=500.472 | | Etotal =-8701.873 grad(E)=35.667 E(BOND)=2331.483 E(ANGL)=2000.549 | | E(DIHE)=1502.541 E(IMPR)=231.009 E(VDW )=415.842 E(ELEC)=-15227.824 | | E(HARM)=0.000 E(CDIH)=16.715 E(NCS )=0.000 E(NOE )=27.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=411.185 E(kin)=52.566 temperature=3.663 | | Etotal =410.080 grad(E)=0.589 E(BOND)=76.066 E(ANGL)=47.802 | | E(DIHE)=65.955 E(IMPR)=13.326 E(VDW )=120.385 E(ELEC)=226.136 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1866.429 E(kin)=7175.406 temperature=499.942 | | Etotal =-9041.835 grad(E)=35.317 E(BOND)=2225.635 E(ANGL)=2089.493 | | E(DIHE)=1466.792 E(IMPR)=229.390 E(VDW )=239.481 E(ELEC)=-15335.135 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=24.905 | | 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)=-1888.808 E(kin)=7160.358 temperature=498.893 | | Etotal =-9049.166 grad(E)=35.291 E(BOND)=2275.543 E(ANGL)=2027.644 | | E(DIHE)=1468.782 E(IMPR)=236.679 E(VDW )=257.946 E(ELEC)=-15357.696 | | E(HARM)=0.000 E(CDIH)=17.951 E(NCS )=0.000 E(NOE )=23.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.209 E(kin)=37.934 temperature=2.643 | | Etotal =38.198 grad(E)=0.173 E(BOND)=43.721 E(ANGL)=22.458 | | E(DIHE)=8.269 E(IMPR)=4.249 E(VDW )=22.349 E(ELEC)=54.793 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=3.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1532.067 E(kin)=7182.209 temperature=500.416 | | Etotal =-8714.276 grad(E)=35.653 E(BOND)=2329.485 E(ANGL)=2001.516 | | E(DIHE)=1501.336 E(IMPR)=231.212 E(VDW )=410.203 E(ELEC)=-15232.462 | | E(HARM)=0.000 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=27.675 | | 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 1400 steps ----------------------- | E(kin)+E(total)=409.645 E(kin)=52.284 temperature=3.643 | | Etotal =407.880 grad(E)=0.584 E(BOND)=75.865 E(ANGL)=47.400 | | E(DIHE)=65.088 E(IMPR)=13.153 E(VDW )=121.867 E(ELEC)=223.605 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=7.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1976.165 E(kin)=7084.562 temperature=493.612 | | Etotal =-9060.727 grad(E)=35.179 E(BOND)=2277.429 E(ANGL)=2009.037 | | E(DIHE)=1438.900 E(IMPR)=223.422 E(VDW )=291.953 E(ELEC)=-15355.326 | | E(HARM)=0.000 E(CDIH)=29.752 E(NCS )=0.000 E(NOE )=24.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1932.025 E(kin)=7187.612 temperature=500.792 | | Etotal =-9119.636 grad(E)=35.134 E(BOND)=2269.470 E(ANGL)=2016.389 | | E(DIHE)=1464.248 E(IMPR)=228.468 E(VDW )=260.981 E(ELEC)=-15400.321 | | E(HARM)=0.000 E(CDIH)=16.865 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.559 E(kin)=42.173 temperature=2.938 | | Etotal =50.208 grad(E)=0.209 E(BOND)=40.375 E(ANGL)=31.137 | | E(DIHE)=13.128 E(IMPR)=6.285 E(VDW )=41.276 E(ELEC)=53.495 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=4.069 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1545.859 E(kin)=7182.396 temperature=500.429 | | Etotal =-8728.254 grad(E)=35.636 E(BOND)=2327.415 E(ANGL)=2002.029 | | E(DIHE)=1500.057 E(IMPR)=231.117 E(VDW )=405.057 E(ELEC)=-15238.250 | | E(HARM)=0.000 E(CDIH)=16.763 E(NCS )=0.000 E(NOE )=27.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=409.148 E(kin)=51.977 temperature=3.621 | | Etotal =407.660 grad(E)=0.582 E(BOND)=75.717 E(ANGL)=47.011 | | E(DIHE)=64.359 E(IMPR)=12.986 E(VDW )=123.043 E(ELEC)=222.063 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=7.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1887.390 E(kin)=7181.678 temperature=500.379 | | Etotal =-9069.068 grad(E)=34.715 E(BOND)=2258.210 E(ANGL)=2015.993 | | E(DIHE)=1455.995 E(IMPR)=238.120 E(VDW )=278.535 E(ELEC)=-15352.668 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1883.488 E(kin)=7166.559 temperature=499.325 | | Etotal =-9050.047 grad(E)=35.137 E(BOND)=2263.399 E(ANGL)=2017.120 | | E(DIHE)=1446.998 E(IMPR)=231.216 E(VDW )=282.133 E(ELEC)=-15333.272 | | E(HARM)=0.000 E(CDIH)=16.249 E(NCS )=0.000 E(NOE )=26.110 | | 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)=22.623 E(kin)=40.102 temperature=2.794 | | Etotal =35.351 grad(E)=0.277 E(BOND)=37.358 E(ANGL)=30.688 | | E(DIHE)=7.775 E(IMPR)=5.804 E(VDW )=35.798 E(ELEC)=41.849 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=5.476 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1557.113 E(kin)=7181.868 temperature=500.392 | | Etotal =-8738.981 grad(E)=35.619 E(BOND)=2325.282 E(ANGL)=2002.532 | | E(DIHE)=1498.288 E(IMPR)=231.120 E(VDW )=400.960 E(ELEC)=-15241.418 | | E(HARM)=0.000 E(CDIH)=16.746 E(NCS )=0.000 E(NOE )=27.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=406.832 E(kin)=51.704 temperature=3.602 | | Etotal =405.001 grad(E)=0.582 E(BOND)=75.635 E(ANGL)=46.638 | | E(DIHE)=64.006 E(IMPR)=12.812 E(VDW )=123.144 E(ELEC)=219.129 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=7.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1905.036 E(kin)=7202.004 temperature=501.795 | | Etotal =-9107.040 grad(E)=34.711 E(BOND)=2273.825 E(ANGL)=1992.159 | | E(DIHE)=1481.764 E(IMPR)=233.030 E(VDW )=166.968 E(ELEC)=-15303.429 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=34.610 | | 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)=-1890.541 E(kin)=7179.837 temperature=500.250 | | Etotal =-9070.378 grad(E)=35.066 E(BOND)=2258.313 E(ANGL)=2001.799 | | E(DIHE)=1480.474 E(IMPR)=238.179 E(VDW )=255.991 E(ELEC)=-15343.527 | | E(HARM)=0.000 E(CDIH)=14.426 E(NCS )=0.000 E(NOE )=23.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.875 E(kin)=40.451 temperature=2.818 | | Etotal =48.965 grad(E)=0.288 E(BOND)=43.269 E(ANGL)=29.877 | | E(DIHE)=10.689 E(IMPR)=5.882 E(VDW )=40.782 E(ELEC)=56.623 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=5.698 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1567.869 E(kin)=7181.802 temperature=500.387 | | Etotal =-8749.671 grad(E)=35.601 E(BOND)=2323.121 E(ANGL)=2002.509 | | E(DIHE)=1497.714 E(IMPR)=231.348 E(VDW )=396.284 E(ELEC)=-15244.712 | | E(HARM)=0.000 E(CDIH)=16.671 E(NCS )=0.000 E(NOE )=27.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=404.565 E(kin)=51.380 temperature=3.580 | | Etotal =402.790 grad(E)=0.583 E(BOND)=75.739 E(ANGL)=46.193 | | E(DIHE)=63.073 E(IMPR)=12.709 E(VDW )=124.036 E(ELEC)=216.559 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=7.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1692.451 E(kin)=7225.556 temperature=503.436 | | Etotal =-8918.007 grad(E)=35.599 E(BOND)=2347.187 E(ANGL)=2000.460 | | E(DIHE)=1474.647 E(IMPR)=236.564 E(VDW )=296.716 E(ELEC)=-15314.424 | | E(HARM)=0.000 E(CDIH)=17.058 E(NCS )=0.000 E(NOE )=23.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.332 E(kin)=7152.045 temperature=498.314 | | Etotal =-8944.378 grad(E)=35.233 E(BOND)=2271.316 E(ANGL)=2032.256 | | E(DIHE)=1474.566 E(IMPR)=239.445 E(VDW )=229.686 E(ELEC)=-15230.273 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=24.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.286 E(kin)=39.357 temperature=2.742 | | Etotal =88.557 grad(E)=0.248 E(BOND)=39.732 E(ANGL)=45.882 | | E(DIHE)=12.549 E(IMPR)=3.161 E(VDW )=48.201 E(ELEC)=53.238 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=4.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1574.883 E(kin)=7180.872 temperature=500.323 | | Etotal =-8755.756 grad(E)=35.590 E(BOND)=2321.502 E(ANGL)=2003.438 | | E(DIHE)=1496.990 E(IMPR)=231.601 E(VDW )=391.077 E(ELEC)=-15244.260 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=27.289 | | 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 1600 steps ----------------------- | E(kin)+E(total)=400.395 E(kin)=51.309 temperature=3.575 | | Etotal =398.200 grad(E)=0.579 E(BOND)=75.417 E(ANGL)=46.472 | | E(DIHE)=62.250 E(IMPR)=12.600 E(VDW )=125.766 E(ELEC)=213.370 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=7.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1770.727 E(kin)=7107.908 temperature=495.239 | | Etotal =-8878.635 grad(E)=35.561 E(BOND)=2333.870 E(ANGL)=2088.838 | | E(DIHE)=1463.083 E(IMPR)=226.851 E(VDW )=218.163 E(ELEC)=-15251.400 | | E(HARM)=0.000 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=30.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1798.330 E(kin)=7182.572 temperature=500.441 | | Etotal =-8980.901 grad(E)=35.300 E(BOND)=2278.884 E(ANGL)=2033.028 | | E(DIHE)=1460.549 E(IMPR)=228.790 E(VDW )=243.903 E(ELEC)=-15266.471 | | E(HARM)=0.000 E(CDIH)=13.084 E(NCS )=0.000 E(NOE )=27.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.638 E(kin)=52.321 temperature=3.645 | | Etotal =56.677 grad(E)=0.455 E(BOND)=40.535 E(ANGL)=42.272 | | E(DIHE)=9.203 E(IMPR)=6.078 E(VDW )=44.017 E(ELEC)=65.030 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1581.654 E(kin)=7180.924 temperature=500.326 | | Etotal =-8762.578 grad(E)=35.581 E(BOND)=2320.211 E(ANGL)=2004.335 | | E(DIHE)=1495.886 E(IMPR)=231.516 E(VDW )=386.618 E(ELEC)=-15244.934 | | E(HARM)=0.000 E(CDIH)=16.500 E(NCS )=0.000 E(NOE )=27.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=396.186 E(kin)=51.341 temperature=3.577 | | Etotal =394.138 grad(E)=0.578 E(BOND)=74.957 E(ANGL)=46.627 | | E(DIHE)=61.637 E(IMPR)=12.462 E(VDW )=126.621 E(ELEC)=210.452 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=7.142 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1831.110 E(kin)=7159.503 temperature=498.834 | | Etotal =-8990.613 grad(E)=35.535 E(BOND)=2294.085 E(ANGL)=2037.087 | | E(DIHE)=1488.292 E(IMPR)=229.609 E(VDW )=139.916 E(ELEC)=-15218.690 | | E(HARM)=0.000 E(CDIH)=21.536 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.401 E(kin)=7186.205 temperature=500.694 | | Etotal =-8985.606 grad(E)=35.297 E(BOND)=2275.596 E(ANGL)=2009.064 | | E(DIHE)=1492.111 E(IMPR)=218.435 E(VDW )=208.639 E(ELEC)=-15229.450 | | E(HARM)=0.000 E(CDIH)=14.275 E(NCS )=0.000 E(NOE )=25.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.576 E(kin)=44.999 temperature=3.135 | | Etotal =51.166 grad(E)=0.368 E(BOND)=32.343 E(ANGL)=42.557 | | E(DIHE)=11.571 E(IMPR)=7.722 E(VDW )=56.827 E(ELEC)=37.903 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1588.059 E(kin)=7181.079 temperature=500.337 | | Etotal =-8769.138 grad(E)=35.573 E(BOND)=2318.899 E(ANGL)=2004.474 | | E(DIHE)=1495.775 E(IMPR)=231.131 E(VDW )=381.383 E(ELEC)=-15244.478 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=27.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=392.073 E(kin)=51.174 temperature=3.565 | | Etotal =390.222 grad(E)=0.575 E(BOND)=74.437 E(ANGL)=46.519 | | E(DIHE)=60.760 E(IMPR)=12.545 E(VDW )=128.688 E(ELEC)=207.452 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=7.133 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1879.036 E(kin)=7252.082 temperature=505.284 | | Etotal =-9131.119 grad(E)=35.247 E(BOND)=2231.505 E(ANGL)=1996.202 | | E(DIHE)=1497.892 E(IMPR)=213.818 E(VDW )=274.724 E(ELEC)=-15386.377 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=32.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.978 E(kin)=7183.961 temperature=500.538 | | Etotal =-9022.939 grad(E)=35.273 E(BOND)=2273.900 E(ANGL)=2026.371 | | E(DIHE)=1498.017 E(IMPR)=231.304 E(VDW )=236.518 E(ELEC)=-15328.786 | | E(HARM)=0.000 E(CDIH)=14.204 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)=24.721 E(kin)=48.864 temperature=3.405 | | Etotal =59.469 grad(E)=0.441 E(BOND)=38.996 E(ANGL)=37.448 | | E(DIHE)=10.486 E(IMPR)=10.225 E(VDW )=38.572 E(ELEC)=61.539 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=3.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1595.228 E(kin)=7181.161 temperature=500.343 | | Etotal =-8776.389 grad(E)=35.564 E(BOND)=2317.613 E(ANGL)=2005.100 | | E(DIHE)=1495.839 E(IMPR)=231.136 E(VDW )=377.244 E(ELEC)=-15246.887 | | E(HARM)=0.000 E(CDIH)=16.371 E(NCS )=0.000 E(NOE )=27.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=388.708 E(kin)=51.111 temperature=3.561 | | Etotal =387.054 grad(E)=0.573 E(BOND)=74.042 E(ANGL)=46.428 | | E(DIHE)=59.913 E(IMPR)=12.485 E(VDW )=129.276 E(ELEC)=205.213 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=7.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1961.441 E(kin)=7185.264 temperature=500.628 | | Etotal =-9146.705 grad(E)=34.946 E(BOND)=2263.802 E(ANGL)=1923.063 | | E(DIHE)=1486.550 E(IMPR)=239.060 E(VDW )=194.309 E(ELEC)=-15291.064 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=26.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1927.461 E(kin)=7184.126 temperature=500.549 | | Etotal =-9111.587 grad(E)=35.226 E(BOND)=2266.529 E(ANGL)=1991.966 | | E(DIHE)=1491.246 E(IMPR)=235.860 E(VDW )=255.681 E(ELEC)=-15397.819 | | E(HARM)=0.000 E(CDIH)=16.165 E(NCS )=0.000 E(NOE )=28.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.134 E(kin)=43.704 temperature=3.045 | | Etotal =45.226 grad(E)=0.321 E(BOND)=38.235 E(ANGL)=30.171 | | E(DIHE)=5.193 E(IMPR)=9.292 E(VDW )=39.729 E(ELEC)=42.677 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1604.457 E(kin)=7181.244 temperature=500.348 | | Etotal =-8785.700 grad(E)=35.555 E(BOND)=2316.194 E(ANGL)=2004.735 | | E(DIHE)=1495.711 E(IMPR)=231.267 E(VDW )=373.867 E(ELEC)=-15251.079 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=27.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=387.150 E(kin)=50.922 temperature=3.548 | | Etotal =385.669 grad(E)=0.571 E(BOND)=73.763 E(ANGL)=46.105 | | E(DIHE)=59.086 E(IMPR)=12.432 E(VDW )=129.194 E(ELEC)=203.981 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=6.987 | | 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 576338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1943.609 E(kin)=7233.979 temperature=504.023 | | Etotal =-9177.588 grad(E)=34.958 E(BOND)=2196.625 E(ANGL)=1976.481 | | E(DIHE)=1496.159 E(IMPR)=229.764 E(VDW )=244.437 E(ELEC)=-15363.317 | | E(HARM)=0.000 E(CDIH)=14.266 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1935.433 E(kin)=7174.818 temperature=499.901 | | Etotal =-9110.251 grad(E)=35.223 E(BOND)=2263.318 E(ANGL)=1990.458 | | E(DIHE)=1488.786 E(IMPR)=226.695 E(VDW )=230.979 E(ELEC)=-15354.413 | | E(HARM)=0.000 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=30.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.598 E(kin)=44.358 temperature=3.091 | | Etotal =47.189 grad(E)=0.325 E(BOND)=38.188 E(ANGL)=33.052 | | E(DIHE)=11.911 E(IMPR)=11.339 E(VDW )=13.469 E(ELEC)=41.416 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=2.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1613.402 E(kin)=7181.070 temperature=500.336 | | Etotal =-8794.472 grad(E)=35.546 E(BOND)=2314.765 E(ANGL)=2004.349 | | E(DIHE)=1495.524 E(IMPR)=231.144 E(VDW )=370.005 E(ELEC)=-15253.872 | | E(HARM)=0.000 E(CDIH)=16.298 E(NCS )=0.000 E(NOE )=27.316 | | 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 1850 steps ----------------------- | E(kin)+E(total)=385.651 E(kin)=50.767 temperature=3.537 | | Etotal =384.124 grad(E)=0.568 E(BOND)=73.532 E(ANGL)=45.859 | | E(DIHE)=58.326 E(IMPR)=12.426 E(VDW )=129.545 E(ELEC)=202.017 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=6.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2008.957 E(kin)=7262.448 temperature=506.006 | | Etotal =-9271.405 grad(E)=34.952 E(BOND)=2233.423 E(ANGL)=2019.774 | | E(DIHE)=1467.304 E(IMPR)=248.106 E(VDW )=203.933 E(ELEC)=-15470.503 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=12.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1932.931 E(kin)=7185.595 temperature=500.652 | | Etotal =-9118.526 grad(E)=35.226 E(BOND)=2267.675 E(ANGL)=2006.706 | | E(DIHE)=1490.752 E(IMPR)=241.252 E(VDW )=232.281 E(ELEC)=-15396.057 | | E(HARM)=0.000 E(CDIH)=17.548 E(NCS )=0.000 E(NOE )=21.316 | | 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)=21.256 E(kin)=48.801 temperature=3.400 | | Etotal =59.062 grad(E)=0.305 E(BOND)=37.892 E(ANGL)=31.129 | | E(DIHE)=13.689 E(IMPR)=9.713 E(VDW )=29.907 E(ELEC)=55.165 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1621.811 E(kin)=7181.189 temperature=500.345 | | Etotal =-8803.000 grad(E)=35.537 E(BOND)=2313.526 E(ANGL)=2004.411 | | E(DIHE)=1495.399 E(IMPR)=231.410 E(VDW )=366.381 E(ELEC)=-15257.614 | | E(HARM)=0.000 E(CDIH)=16.331 E(NCS )=0.000 E(NOE )=27.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=383.980 E(kin)=50.721 temperature=3.534 | | Etotal =382.689 grad(E)=0.565 E(BOND)=73.207 E(ANGL)=45.534 | | E(DIHE)=57.601 E(IMPR)=12.467 E(VDW )=129.807 E(ELEC)=200.836 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=6.928 | | 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 579806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1873.450 E(kin)=7182.459 temperature=500.433 | | Etotal =-9055.909 grad(E)=35.369 E(BOND)=2190.413 E(ANGL)=2077.966 | | E(DIHE)=1478.331 E(IMPR)=226.148 E(VDW )=232.877 E(ELEC)=-15309.218 | | E(HARM)=0.000 E(CDIH)=19.629 E(NCS )=0.000 E(NOE )=27.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1954.053 E(kin)=7158.034 temperature=498.731 | | Etotal =-9112.087 grad(E)=35.252 E(BOND)=2259.525 E(ANGL)=2015.663 | | E(DIHE)=1474.449 E(IMPR)=237.215 E(VDW )=280.250 E(ELEC)=-15416.257 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=21.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.222 E(kin)=52.934 temperature=3.688 | | Etotal =85.725 grad(E)=0.289 E(BOND)=37.929 E(ANGL)=38.347 | | E(DIHE)=8.274 E(IMPR)=5.336 E(VDW )=36.707 E(ELEC)=41.822 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=4.397 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1630.330 E(kin)=7180.595 temperature=500.303 | | Etotal =-8810.925 grad(E)=35.530 E(BOND)=2312.141 E(ANGL)=2004.699 | | E(DIHE)=1494.861 E(IMPR)=231.559 E(VDW )=364.172 E(ELEC)=-15261.682 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=27.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=382.811 E(kin)=50.911 temperature=3.547 | | Etotal =381.144 grad(E)=0.561 E(BOND)=73.018 E(ANGL)=45.399 | | E(DIHE)=56.970 E(IMPR)=12.370 E(VDW )=128.987 E(ELEC)=199.936 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1944.738 E(kin)=7140.995 temperature=497.544 | | Etotal =-9085.733 grad(E)=35.586 E(BOND)=2241.479 E(ANGL)=2083.007 | | E(DIHE)=1475.164 E(IMPR)=245.505 E(VDW )=326.692 E(ELEC)=-15499.678 | | E(HARM)=0.000 E(CDIH)=17.603 E(NCS )=0.000 E(NOE )=24.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1919.457 E(kin)=7185.088 temperature=500.616 | | Etotal =-9104.546 grad(E)=35.334 E(BOND)=2271.726 E(ANGL)=2036.537 | | E(DIHE)=1486.720 E(IMPR)=227.175 E(VDW )=223.438 E(ELEC)=-15394.035 | | E(HARM)=0.000 E(CDIH)=17.792 E(NCS )=0.000 E(NOE )=26.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.049 E(kin)=35.561 temperature=2.478 | | Etotal =42.857 grad(E)=0.274 E(BOND)=35.995 E(ANGL)=29.991 | | E(DIHE)=5.443 E(IMPR)=10.453 E(VDW )=38.825 E(ELEC)=60.464 | | E(HARM)=0.000 E(CDIH)=5.462 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1637.558 E(kin)=7180.708 temperature=500.311 | | Etotal =-8818.266 grad(E)=35.525 E(BOND)=2311.131 E(ANGL)=2005.495 | | E(DIHE)=1494.658 E(IMPR)=231.449 E(VDW )=360.654 E(ELEC)=-15264.991 | | E(HARM)=0.000 E(CDIH)=16.347 E(NCS )=0.000 E(NOE )=26.991 | | 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 2000 steps ----------------------- | E(kin)+E(total)=380.709 E(kin)=50.589 temperature=3.525 | | Etotal =379.192 grad(E)=0.557 E(BOND)=72.598 E(ANGL)=45.351 | | E(DIHE)=56.274 E(IMPR)=12.345 E(VDW )=129.391 E(ELEC)=198.730 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=6.889 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00565 -0.01476 -0.00992 ang. mom. [amu A/ps] : -12330.08111 62434.85320 95517.49750 kin. ener. [Kcal/mol] : 0.10017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/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 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 582577 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)=-771.593 E(kin)=7215.035 temperature=502.703 | | Etotal =-7986.628 grad(E)=35.096 E(BOND)=2201.075 E(ANGL)=2140.871 | | E(DIHE)=2458.607 E(IMPR)=343.707 E(VDW )=326.692 E(ELEC)=-15499.678 | | E(HARM)=0.000 E(CDIH)=17.603 E(NCS )=0.000 E(NOE )=24.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1019.195 E(kin)=7268.480 temperature=506.426 | | Etotal =-8287.674 grad(E)=35.144 E(BOND)=2264.806 E(ANGL)=2065.243 | | E(DIHE)=2312.067 E(IMPR)=284.070 E(VDW )=266.528 E(ELEC)=-15512.057 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=15.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-912.284 E(kin)=7209.709 temperature=502.332 | | Etotal =-8121.993 grad(E)=35.331 E(BOND)=2288.629 E(ANGL)=2065.959 | | E(DIHE)=2375.459 E(IMPR)=294.039 E(VDW )=299.097 E(ELEC)=-15488.227 | | E(HARM)=0.000 E(CDIH)=17.158 E(NCS )=0.000 E(NOE )=25.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.822 E(kin)=46.690 temperature=3.253 | | Etotal =93.648 grad(E)=0.264 E(BOND)=44.797 E(ANGL)=38.430 | | E(DIHE)=35.253 E(IMPR)=26.262 E(VDW )=42.234 E(ELEC)=31.988 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=3.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1116.291 E(kin)=7122.415 temperature=496.250 | | Etotal =-8238.706 grad(E)=35.547 E(BOND)=2304.642 E(ANGL)=2019.480 | | E(DIHE)=2341.038 E(IMPR)=258.170 E(VDW )=181.078 E(ELEC)=-15378.217 | | E(HARM)=0.000 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=18.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1087.815 E(kin)=7185.296 temperature=500.631 | | Etotal =-8273.111 grad(E)=35.122 E(BOND)=2261.245 E(ANGL)=2019.409 | | E(DIHE)=2327.505 E(IMPR)=265.753 E(VDW )=224.766 E(ELEC)=-15409.347 | | E(HARM)=0.000 E(CDIH)=16.894 E(NCS )=0.000 E(NOE )=20.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.847 E(kin)=35.960 temperature=2.506 | | Etotal =34.505 grad(E)=0.191 E(BOND)=33.569 E(ANGL)=32.633 | | E(DIHE)=10.523 E(IMPR)=22.547 E(VDW )=47.668 E(ELEC)=72.687 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=4.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1000.049 E(kin)=7197.502 temperature=501.481 | | Etotal =-8197.552 grad(E)=35.226 E(BOND)=2274.937 E(ANGL)=2042.684 | | E(DIHE)=2351.482 E(IMPR)=279.896 E(VDW )=261.932 E(ELEC)=-15448.787 | | E(HARM)=0.000 E(CDIH)=17.026 E(NCS )=0.000 E(NOE )=23.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.171 E(kin)=43.423 temperature=3.025 | | Etotal =103.390 grad(E)=0.253 E(BOND)=41.884 E(ANGL)=42.575 | | E(DIHE)=35.379 E(IMPR)=28.267 E(VDW )=58.389 E(ELEC)=68.621 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1025.092 E(kin)=7215.979 temperature=502.769 | | Etotal =-8241.071 grad(E)=35.114 E(BOND)=2259.591 E(ANGL)=2019.168 | | E(DIHE)=2342.262 E(IMPR)=257.635 E(VDW )=205.024 E(ELEC)=-15377.021 | | E(HARM)=0.000 E(CDIH)=21.769 E(NCS )=0.000 E(NOE )=30.500 | | 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)=-1054.514 E(kin)=7165.980 temperature=499.285 | | Etotal =-8220.494 grad(E)=35.243 E(BOND)=2268.925 E(ANGL)=2020.859 | | E(DIHE)=2333.761 E(IMPR)=258.992 E(VDW )=244.148 E(ELEC)=-15391.185 | | E(HARM)=0.000 E(CDIH)=18.216 E(NCS )=0.000 E(NOE )=25.789 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.708 E(kin)=28.553 temperature=1.989 | | Etotal =35.815 grad(E)=0.220 E(BOND)=30.243 E(ANGL)=26.109 | | E(DIHE)=13.568 E(IMPR)=5.198 E(VDW )=30.875 E(ELEC)=26.270 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=4.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1018.204 E(kin)=7186.995 temperature=500.749 | | Etotal =-8205.199 grad(E)=35.232 E(BOND)=2272.933 E(ANGL)=2035.409 | | E(DIHE)=2345.575 E(IMPR)=272.928 E(VDW )=256.004 E(ELEC)=-15429.587 | | E(HARM)=0.000 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=24.116 | | 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 150 steps ----------------------- | E(kin)+E(total)=93.671 E(kin)=41.828 temperature=2.914 | | Etotal =87.583 grad(E)=0.243 E(BOND)=38.503 E(ANGL)=39.262 | | E(DIHE)=31.074 E(IMPR)=25.275 E(VDW )=51.584 E(ELEC)=64.082 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=4.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1113.814 E(kin)=7168.283 temperature=499.445 | | Etotal =-8282.098 grad(E)=35.148 E(BOND)=2249.984 E(ANGL)=1987.573 | | E(DIHE)=2304.707 E(IMPR)=291.147 E(VDW )=240.163 E(ELEC)=-15415.203 | | E(HARM)=0.000 E(CDIH)=28.030 E(NCS )=0.000 E(NOE )=31.502 | | 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)=-1047.436 E(kin)=7184.973 temperature=500.608 | | Etotal =-8232.409 grad(E)=35.324 E(BOND)=2275.331 E(ANGL)=2014.231 | | E(DIHE)=2326.189 E(IMPR)=266.196 E(VDW )=220.153 E(ELEC)=-15379.372 | | E(HARM)=0.000 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=29.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.908 E(kin)=37.875 temperature=2.639 | | Etotal =54.547 grad(E)=0.257 E(BOND)=31.514 E(ANGL)=36.799 | | E(DIHE)=8.827 E(IMPR)=14.083 E(VDW )=12.753 E(ELEC)=42.696 | | E(HARM)=0.000 E(CDIH)=4.137 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1025.512 E(kin)=7186.490 temperature=500.714 | | Etotal =-8212.002 grad(E)=35.255 E(BOND)=2273.532 E(ANGL)=2030.114 | | E(DIHE)=2340.728 E(IMPR)=271.245 E(VDW )=247.041 E(ELEC)=-15417.033 | | E(HARM)=0.000 E(CDIH)=17.026 E(NCS )=0.000 E(NOE )=25.344 | | 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 200 steps ----------------------- | E(kin)+E(total)=84.151 E(kin)=40.885 temperature=2.849 | | Etotal =81.460 grad(E)=0.250 E(BOND)=36.895 E(ANGL)=39.734 | | E(DIHE)=28.533 E(IMPR)=23.177 E(VDW )=47.721 E(ELEC)=63.312 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.01470 0.05328 -0.04842 ang. mom. [amu A/ps] : -81329.38858 38567.90322-398960.98593 kin. ener. [Kcal/mol] : 1.55342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1372.469 E(kin)=6783.620 temperature=472.644 | | Etotal =-8156.088 grad(E)=34.638 E(BOND)=2205.476 E(ANGL)=2041.632 | | E(DIHE)=2304.707 E(IMPR)=407.605 E(VDW )=240.163 E(ELEC)=-15415.203 | | E(HARM)=0.000 E(CDIH)=28.030 E(NCS )=0.000 E(NOE )=31.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1656.556 E(kin)=6869.048 temperature=478.596 | | Etotal =-8525.605 grad(E)=34.101 E(BOND)=2104.716 E(ANGL)=1918.798 | | E(DIHE)=2295.248 E(IMPR)=288.799 E(VDW )=205.383 E(ELEC)=-15382.809 | | E(HARM)=0.000 E(CDIH)=23.650 E(NCS )=0.000 E(NOE )=20.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1550.537 E(kin)=6853.554 temperature=477.517 | | Etotal =-8404.092 grad(E)=34.432 E(BOND)=2197.863 E(ANGL)=1918.448 | | E(DIHE)=2308.032 E(IMPR)=313.791 E(VDW )=209.124 E(ELEC)=-15395.666 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=27.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.849 E(kin)=49.358 temperature=3.439 | | Etotal =105.469 grad(E)=0.256 E(BOND)=38.786 E(ANGL)=35.222 | | E(DIHE)=6.468 E(IMPR)=32.455 E(VDW )=41.262 E(ELEC)=20.803 | | E(HARM)=0.000 E(CDIH)=4.265 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 | ------------------------------------------------------------------------------- NBONDS: found 575093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1724.355 E(kin)=6850.366 temperature=477.295 | | Etotal =-8574.720 grad(E)=34.001 E(BOND)=2150.621 E(ANGL)=1909.866 | | E(DIHE)=2298.840 E(IMPR)=294.637 E(VDW )=268.051 E(ELEC)=-15523.249 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=17.326 | | 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)=-1726.869 E(kin)=6825.596 temperature=475.569 | | Etotal =-8552.465 grad(E)=34.205 E(BOND)=2173.358 E(ANGL)=1876.398 | | E(DIHE)=2305.591 E(IMPR)=296.938 E(VDW )=263.241 E(ELEC)=-15506.701 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=23.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.706 E(kin)=47.640 temperature=3.319 | | Etotal =55.187 grad(E)=0.247 E(BOND)=32.998 E(ANGL)=29.483 | | E(DIHE)=6.347 E(IMPR)=8.508 E(VDW )=53.570 E(ELEC)=63.829 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=3.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1638.703 E(kin)=6839.575 temperature=476.543 | | Etotal =-8478.278 grad(E)=34.319 E(BOND)=2185.611 E(ANGL)=1897.423 | | E(DIHE)=2306.811 E(IMPR)=305.365 E(VDW )=236.183 E(ELEC)=-15451.184 | | E(HARM)=0.000 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=25.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.601 E(kin)=50.481 temperature=3.517 | | Etotal =112.197 grad(E)=0.276 E(BOND)=38.036 E(ANGL)=38.691 | | E(DIHE)=6.523 E(IMPR)=25.177 E(VDW )=54.939 E(ELEC)=73.046 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1718.805 E(kin)=6738.865 temperature=469.526 | | Etotal =-8457.670 grad(E)=34.474 E(BOND)=2202.469 E(ANGL)=1897.789 | | E(DIHE)=2320.828 E(IMPR)=294.620 E(VDW )=217.821 E(ELEC)=-15431.236 | | E(HARM)=0.000 E(CDIH)=17.528 E(NCS )=0.000 E(NOE )=22.511 | | 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)=-1730.772 E(kin)=6814.855 temperature=474.820 | | Etotal =-8545.626 grad(E)=34.186 E(BOND)=2166.877 E(ANGL)=1909.945 | | E(DIHE)=2290.416 E(IMPR)=291.008 E(VDW )=241.626 E(ELEC)=-15484.529 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=24.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.162 E(kin)=48.456 temperature=3.376 | | Etotal =53.235 grad(E)=0.416 E(BOND)=34.029 E(ANGL)=28.113 | | E(DIHE)=12.693 E(IMPR)=9.584 E(VDW )=42.769 E(ELEC)=39.018 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=3.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1669.393 E(kin)=6831.335 temperature=475.969 | | Etotal =-8500.728 grad(E)=34.274 E(BOND)=2179.366 E(ANGL)=1901.597 | | E(DIHE)=2301.346 E(IMPR)=300.579 E(VDW )=237.997 E(ELEC)=-15462.299 | | E(HARM)=0.000 E(CDIH)=15.409 E(NCS )=0.000 E(NOE )=25.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.922 E(kin)=51.160 temperature=3.565 | | Etotal =101.709 grad(E)=0.335 E(BOND)=37.795 E(ANGL)=36.004 | | E(DIHE)=11.908 E(IMPR)=22.339 E(VDW )=51.269 E(ELEC)=65.663 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=5.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1789.831 E(kin)=6809.388 temperature=474.440 | | Etotal =-8599.218 grad(E)=34.363 E(BOND)=2173.463 E(ANGL)=1983.668 | | E(DIHE)=2288.494 E(IMPR)=293.281 E(VDW )=248.280 E(ELEC)=-15627.629 | | E(HARM)=0.000 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=31.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1731.686 E(kin)=6828.798 temperature=475.792 | | Etotal =-8560.484 grad(E)=34.172 E(BOND)=2170.912 E(ANGL)=1919.696 | | E(DIHE)=2323.706 E(IMPR)=300.169 E(VDW )=222.381 E(ELEC)=-15540.060 | | E(HARM)=0.000 E(CDIH)=14.289 E(NCS )=0.000 E(NOE )=28.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.775 E(kin)=34.329 temperature=2.392 | | Etotal =59.168 grad(E)=0.237 E(BOND)=29.774 E(ANGL)=34.072 | | E(DIHE)=9.906 E(IMPR)=6.242 E(VDW )=22.609 E(ELEC)=60.951 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=4.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1684.966 E(kin)=6830.701 temperature=475.925 | | Etotal =-8515.667 grad(E)=34.249 E(BOND)=2177.253 E(ANGL)=1906.121 | | E(DIHE)=2306.936 E(IMPR)=300.476 E(VDW )=234.093 E(ELEC)=-15481.739 | | E(HARM)=0.000 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=26.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.744 E(kin)=47.527 temperature=3.311 | | Etotal =96.454 grad(E)=0.317 E(BOND)=36.144 E(ANGL)=36.385 | | E(DIHE)=14.988 E(IMPR)=19.597 E(VDW )=46.313 E(ELEC)=72.776 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00365 0.06129 -0.03026 ang. mom. [amu A/ps] :-123701.39519 120725.01743 58506.02884 kin. ener. [Kcal/mol] : 1.34798 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1959.093 E(kin)=6505.794 temperature=453.287 | | Etotal =-8464.887 grad(E)=33.966 E(BOND)=2132.349 E(ANGL)=2041.801 | | E(DIHE)=2288.494 E(IMPR)=410.593 E(VDW )=248.280 E(ELEC)=-15627.629 | | E(HARM)=0.000 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=31.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2290.695 E(kin)=6467.866 temperature=450.644 | | Etotal =-8758.561 grad(E)=34.087 E(BOND)=2131.239 E(ANGL)=1847.193 | | E(DIHE)=2311.013 E(IMPR)=312.373 E(VDW )=203.058 E(ELEC)=-15603.736 | | E(HARM)=0.000 E(CDIH)=15.363 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2181.450 E(kin)=6500.070 temperature=452.888 | | Etotal =-8681.520 grad(E)=33.711 E(BOND)=2135.258 E(ANGL)=1887.860 | | E(DIHE)=2313.107 E(IMPR)=351.812 E(VDW )=221.626 E(ELEC)=-15631.319 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=27.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.059 E(kin)=39.373 temperature=2.743 | | Etotal =84.702 grad(E)=0.277 E(BOND)=33.020 E(ANGL)=37.205 | | E(DIHE)=13.016 E(IMPR)=25.158 E(VDW )=21.249 E(ELEC)=22.820 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2321.107 E(kin)=6469.424 temperature=450.753 | | Etotal =-8790.531 grad(E)=33.264 E(BOND)=2092.878 E(ANGL)=1882.394 | | E(DIHE)=2282.749 E(IMPR)=322.828 E(VDW )=237.489 E(ELEC)=-15640.885 | | E(HARM)=0.000 E(CDIH)=12.892 E(NCS )=0.000 E(NOE )=19.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2356.753 E(kin)=6460.698 temperature=450.145 | | Etotal =-8817.451 grad(E)=33.477 E(BOND)=2107.466 E(ANGL)=1854.255 | | E(DIHE)=2278.472 E(IMPR)=313.441 E(VDW )=198.455 E(ELEC)=-15606.900 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=21.202 | | 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)=28.743 E(kin)=42.673 temperature=2.973 | | Etotal =47.528 grad(E)=0.276 E(BOND)=34.977 E(ANGL)=27.948 | | E(DIHE)=14.917 E(IMPR)=9.755 E(VDW )=21.398 E(ELEC)=24.737 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=3.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2269.102 E(kin)=6480.384 temperature=451.516 | | Etotal =-8749.486 grad(E)=33.594 E(BOND)=2121.362 E(ANGL)=1871.058 | | E(DIHE)=2295.789 E(IMPR)=332.627 E(VDW )=210.040 E(ELEC)=-15619.110 | | E(HARM)=0.000 E(CDIH)=14.307 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.901 E(kin)=45.531 temperature=3.172 | | Etotal =96.623 grad(E)=0.300 E(BOND)=36.741 E(ANGL)=36.946 | | E(DIHE)=22.268 E(IMPR)=27.058 E(VDW )=24.268 E(ELEC)=26.747 | | E(HARM)=0.000 E(CDIH)=4.274 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 574681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2359.471 E(kin)=6450.896 temperature=449.462 | | Etotal =-8810.366 grad(E)=33.488 E(BOND)=2136.696 E(ANGL)=1847.961 | | E(DIHE)=2282.634 E(IMPR)=309.894 E(VDW )=283.379 E(ELEC)=-15700.934 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=23.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2322.499 E(kin)=6462.804 temperature=450.292 | | Etotal =-8785.303 grad(E)=33.577 E(BOND)=2123.888 E(ANGL)=1828.730 | | E(DIHE)=2299.242 E(IMPR)=319.765 E(VDW )=244.479 E(ELEC)=-15636.198 | | E(HARM)=0.000 E(CDIH)=13.700 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)=19.930 E(kin)=39.729 temperature=2.768 | | Etotal =44.087 grad(E)=0.268 E(BOND)=35.997 E(ANGL)=35.921 | | E(DIHE)=7.134 E(IMPR)=8.604 E(VDW )=22.700 E(ELEC)=38.343 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2286.901 E(kin)=6474.524 temperature=451.108 | | Etotal =-8761.425 grad(E)=33.588 E(BOND)=2122.204 E(ANGL)=1856.948 | | E(DIHE)=2296.940 E(IMPR)=328.340 E(VDW )=221.520 E(ELEC)=-15624.806 | | E(HARM)=0.000 E(CDIH)=14.105 E(NCS )=0.000 E(NOE )=23.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.814 E(kin)=44.462 temperature=3.098 | | Etotal =84.599 grad(E)=0.290 E(BOND)=36.514 E(ANGL)=41.692 | | E(DIHE)=18.713 E(IMPR)=23.442 E(VDW )=28.774 E(ELEC)=32.123 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=4.662 | | 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 575276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2373.034 E(kin)=6365.056 temperature=443.481 | | Etotal =-8738.090 grad(E)=33.908 E(BOND)=2159.354 E(ANGL)=1842.707 | | E(DIHE)=2282.616 E(IMPR)=301.082 E(VDW )=269.942 E(ELEC)=-15643.109 | | E(HARM)=0.000 E(CDIH)=12.407 E(NCS )=0.000 E(NOE )=36.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.014 E(kin)=6458.920 temperature=450.021 | | Etotal =-8866.934 grad(E)=33.493 E(BOND)=2108.724 E(ANGL)=1834.549 | | E(DIHE)=2285.699 E(IMPR)=315.275 E(VDW )=293.905 E(ELEC)=-15743.067 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=26.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.831 E(kin)=47.545 temperature=3.313 | | Etotal =60.233 grad(E)=0.273 E(BOND)=44.984 E(ANGL)=28.351 | | E(DIHE)=7.931 E(IMPR)=10.648 E(VDW )=24.331 E(ELEC)=34.751 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=5.786 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2317.179 E(kin)=6470.623 temperature=450.836 | | Etotal =-8787.802 grad(E)=33.564 E(BOND)=2118.834 E(ANGL)=1851.348 | | E(DIHE)=2294.130 E(IMPR)=325.073 E(VDW )=239.616 E(ELEC)=-15654.371 | | E(HARM)=0.000 E(CDIH)=13.411 E(NCS )=0.000 E(NOE )=24.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.801 E(kin)=45.754 temperature=3.188 | | Etotal =91.444 grad(E)=0.289 E(BOND)=39.242 E(ANGL)=39.984 | | E(DIHE)=17.380 E(IMPR)=21.737 E(VDW )=41.850 E(ELEC)=60.812 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=5.172 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.09206 0.03461 -0.04180 ang. mom. [amu A/ps] : 38590.59846-158075.43950 62469.58738 kin. ener. [Kcal/mol] : 3.28533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2463.325 E(kin)=6140.804 temperature=427.856 | | Etotal =-8604.129 grad(E)=33.585 E(BOND)=2119.874 E(ANGL)=1895.716 | | E(DIHE)=2282.616 E(IMPR)=421.515 E(VDW )=269.942 E(ELEC)=-15643.109 | | E(HARM)=0.000 E(CDIH)=12.407 E(NCS )=0.000 E(NOE )=36.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3056.875 E(kin)=6133.698 temperature=427.361 | | Etotal =-9190.574 grad(E)=32.827 E(BOND)=1988.855 E(ANGL)=1842.140 | | E(DIHE)=2300.879 E(IMPR)=334.076 E(VDW )=315.707 E(ELEC)=-16003.870 | | E(HARM)=0.000 E(CDIH)=11.896 E(NCS )=0.000 E(NOE )=19.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2825.833 E(kin)=6172.711 temperature=430.080 | | Etotal =-8998.544 grad(E)=32.967 E(BOND)=2057.555 E(ANGL)=1792.658 | | E(DIHE)=2305.036 E(IMPR)=363.870 E(VDW )=293.266 E(ELEC)=-15849.572 | | E(HARM)=0.000 E(CDIH)=11.326 E(NCS )=0.000 E(NOE )=27.316 | | 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)=166.109 E(kin)=57.733 temperature=4.023 | | Etotal =142.982 grad(E)=0.323 E(BOND)=52.058 E(ANGL)=38.540 | | E(DIHE)=8.804 E(IMPR)=22.357 E(VDW )=17.857 E(ELEC)=100.665 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=5.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3244.746 E(kin)=6085.260 temperature=423.986 | | Etotal =-9330.007 grad(E)=32.486 E(BOND)=1981.057 E(ANGL)=1752.602 | | E(DIHE)=2282.955 E(IMPR)=357.067 E(VDW )=295.313 E(ELEC)=-16037.441 | | E(HARM)=0.000 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=21.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3207.675 E(kin)=6121.533 temperature=426.514 | | Etotal =-9329.208 grad(E)=32.488 E(BOND)=2018.140 E(ANGL)=1732.966 | | E(DIHE)=2301.040 E(IMPR)=336.323 E(VDW )=319.165 E(ELEC)=-16071.910 | | E(HARM)=0.000 E(CDIH)=13.955 E(NCS )=0.000 E(NOE )=21.111 | | 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)=67.969 E(kin)=48.596 temperature=3.386 | | Etotal =63.861 grad(E)=0.224 E(BOND)=31.931 E(ANGL)=34.815 | | E(DIHE)=8.870 E(IMPR)=9.402 E(VDW )=13.695 E(ELEC)=53.038 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3016.754 E(kin)=6147.122 temperature=428.297 | | Etotal =-9163.876 grad(E)=32.728 E(BOND)=2037.848 E(ANGL)=1762.812 | | E(DIHE)=2303.038 E(IMPR)=350.097 E(VDW )=306.216 E(ELEC)=-15960.741 | | E(HARM)=0.000 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=24.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.253 E(kin)=59.179 temperature=4.123 | | Etotal =198.987 grad(E)=0.367 E(BOND)=47.467 E(ANGL)=47.323 | | E(DIHE)=9.060 E(IMPR)=21.996 E(VDW )=20.516 E(ELEC)=137.229 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3322.868 E(kin)=6181.040 temperature=430.660 | | Etotal =-9503.908 grad(E)=32.238 E(BOND)=1941.565 E(ANGL)=1717.738 | | E(DIHE)=2302.484 E(IMPR)=339.643 E(VDW )=332.747 E(ELEC)=-16175.462 | | E(HARM)=0.000 E(CDIH)=13.367 E(NCS )=0.000 E(NOE )=24.009 | | 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)=-3236.859 E(kin)=6111.905 temperature=425.843 | | Etotal =-9348.764 grad(E)=32.468 E(BOND)=2017.811 E(ANGL)=1745.106 | | E(DIHE)=2273.078 E(IMPR)=341.680 E(VDW )=329.431 E(ELEC)=-16094.638 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=24.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.462 E(kin)=48.725 temperature=3.395 | | Etotal =62.777 grad(E)=0.209 E(BOND)=35.369 E(ANGL)=23.914 | | E(DIHE)=14.035 E(IMPR)=12.609 E(VDW )=18.316 E(ELEC)=38.732 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3090.122 E(kin)=6135.383 temperature=427.479 | | Etotal =-9225.505 grad(E)=32.641 E(BOND)=2031.169 E(ANGL)=1756.910 | | E(DIHE)=2293.051 E(IMPR)=347.291 E(VDW )=313.954 E(ELEC)=-16005.373 | | E(HARM)=0.000 E(CDIH)=13.178 E(NCS )=0.000 E(NOE )=24.315 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.648 E(kin)=58.325 temperature=4.064 | | Etotal =187.902 grad(E)=0.345 E(BOND)=44.814 E(ANGL)=41.872 | | E(DIHE)=17.884 E(IMPR)=19.781 E(VDW )=22.632 E(ELEC)=130.532 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3322.462 E(kin)=6094.309 temperature=424.617 | | Etotal =-9416.771 grad(E)=32.179 E(BOND)=1985.337 E(ANGL)=1664.934 | | E(DIHE)=2313.473 E(IMPR)=350.547 E(VDW )=333.965 E(ELEC)=-16107.723 | | E(HARM)=0.000 E(CDIH)=17.589 E(NCS )=0.000 E(NOE )=25.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3328.454 E(kin)=6097.343 temperature=424.828 | | Etotal =-9425.797 grad(E)=32.341 E(BOND)=2003.561 E(ANGL)=1718.184 | | E(DIHE)=2294.263 E(IMPR)=339.532 E(VDW )=346.504 E(ELEC)=-16169.917 | | E(HARM)=0.000 E(CDIH)=16.012 E(NCS )=0.000 E(NOE )=26.064 | | 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)=13.997 E(kin)=35.783 temperature=2.493 | | Etotal =35.509 grad(E)=0.189 E(BOND)=38.207 E(ANGL)=36.260 | | E(DIHE)=11.790 E(IMPR)=8.888 E(VDW )=21.432 E(ELEC)=44.911 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=4.231 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3149.705 E(kin)=6125.873 temperature=426.816 | | Etotal =-9275.578 grad(E)=32.566 E(BOND)=2024.267 E(ANGL)=1747.228 | | E(DIHE)=2293.354 E(IMPR)=345.351 E(VDW )=322.092 E(ELEC)=-16046.509 | | E(HARM)=0.000 E(CDIH)=13.886 E(NCS )=0.000 E(NOE )=24.752 | | 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)=212.731 E(kin)=56.060 temperature=3.906 | | Etotal =185.250 grad(E)=0.339 E(BOND)=44.879 E(ANGL)=43.873 | | E(DIHE)=16.581 E(IMPR)=18.014 E(VDW )=26.413 E(ELEC)=135.498 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=5.105 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.05291 -0.00044 0.01989 ang. mom. [amu A/ps] : 339522.84003-141740.07294 25439.85220 kin. ener. [Kcal/mol] : 0.91917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3549.515 E(kin)=5710.337 temperature=397.864 | | Etotal =-9259.852 grad(E)=31.971 E(BOND)=1950.931 E(ANGL)=1716.040 | | E(DIHE)=2313.473 E(IMPR)=490.765 E(VDW )=333.965 E(ELEC)=-16107.723 | | E(HARM)=0.000 E(CDIH)=17.589 E(NCS )=0.000 E(NOE )=25.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3957.219 E(kin)=5758.773 temperature=401.239 | | Etotal =-9715.992 grad(E)=31.117 E(BOND)=1891.686 E(ANGL)=1624.634 | | E(DIHE)=2280.873 E(IMPR)=361.981 E(VDW )=359.130 E(ELEC)=-16273.184 | | E(HARM)=0.000 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=24.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3772.354 E(kin)=5791.813 temperature=403.541 | | Etotal =-9564.167 grad(E)=31.474 E(BOND)=1919.534 E(ANGL)=1656.445 | | E(DIHE)=2294.641 E(IMPR)=389.943 E(VDW )=314.251 E(ELEC)=-16178.470 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=23.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.442 E(kin)=29.309 temperature=2.042 | | Etotal =117.376 grad(E)=0.250 E(BOND)=39.337 E(ANGL)=26.691 | | E(DIHE)=12.363 E(IMPR)=32.237 E(VDW )=29.913 E(ELEC)=45.071 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=2.713 | | 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 582688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4050.509 E(kin)=5804.040 temperature=404.393 | | Etotal =-9854.549 grad(E)=31.017 E(BOND)=1919.562 E(ANGL)=1600.748 | | E(DIHE)=2274.059 E(IMPR)=331.178 E(VDW )=392.295 E(ELEC)=-16409.025 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=21.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3990.312 E(kin)=5752.904 temperature=400.830 | | Etotal =-9743.216 grad(E)=31.263 E(BOND)=1905.624 E(ANGL)=1621.024 | | E(DIHE)=2274.004 E(IMPR)=347.397 E(VDW )=341.004 E(ELEC)=-16274.965 | | E(HARM)=0.000 E(CDIH)=17.057 E(NCS )=0.000 E(NOE )=25.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.028 E(kin)=35.869 temperature=2.499 | | Etotal =49.649 grad(E)=0.219 E(BOND)=34.096 E(ANGL)=28.377 | | E(DIHE)=8.846 E(IMPR)=14.657 E(VDW )=32.463 E(ELEC)=53.672 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3881.333 E(kin)=5772.359 temperature=402.185 | | Etotal =-9653.691 grad(E)=31.368 E(BOND)=1912.579 E(ANGL)=1638.735 | | E(DIHE)=2284.323 E(IMPR)=368.670 E(VDW )=327.627 E(ELEC)=-16226.717 | | E(HARM)=0.000 E(CDIH)=16.638 E(NCS )=0.000 E(NOE )=24.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.217 E(kin)=38.096 temperature=2.654 | | Etotal =127.027 grad(E)=0.258 E(BOND)=37.461 E(ANGL)=32.749 | | E(DIHE)=14.900 E(IMPR)=32.857 E(VDW )=33.959 E(ELEC)=69.165 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=3.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4140.785 E(kin)=5725.287 temperature=398.906 | | Etotal =-9866.072 grad(E)=31.123 E(BOND)=1904.497 E(ANGL)=1587.383 | | E(DIHE)=2288.277 E(IMPR)=334.243 E(VDW )=410.677 E(ELEC)=-16431.700 | | E(HARM)=0.000 E(CDIH)=14.592 E(NCS )=0.000 E(NOE )=25.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4084.771 E(kin)=5751.094 temperature=400.704 | | Etotal =-9835.865 grad(E)=31.126 E(BOND)=1901.482 E(ANGL)=1606.192 | | E(DIHE)=2285.027 E(IMPR)=330.613 E(VDW )=414.308 E(ELEC)=-16409.506 | | E(HARM)=0.000 E(CDIH)=14.641 E(NCS )=0.000 E(NOE )=21.380 | | 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)=42.133 E(kin)=38.571 temperature=2.687 | | Etotal =57.040 grad(E)=0.239 E(BOND)=41.283 E(ANGL)=25.837 | | E(DIHE)=4.893 E(IMPR)=11.098 E(VDW )=13.685 E(ELEC)=55.181 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=2.671 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3949.145 E(kin)=5765.270 temperature=401.691 | | Etotal =-9714.416 grad(E)=31.288 E(BOND)=1908.880 E(ANGL)=1627.887 | | E(DIHE)=2284.558 E(IMPR)=355.984 E(VDW )=356.521 E(ELEC)=-16287.647 | | E(HARM)=0.000 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=23.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.554 E(kin)=39.546 temperature=2.755 | | Etotal =138.624 grad(E)=0.276 E(BOND)=39.128 E(ANGL)=34.247 | | E(DIHE)=12.494 E(IMPR)=32.903 E(VDW )=50.009 E(ELEC)=107.838 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4198.501 E(kin)=5746.330 temperature=400.372 | | Etotal =-9944.832 grad(E)=31.240 E(BOND)=1985.046 E(ANGL)=1587.260 | | E(DIHE)=2254.918 E(IMPR)=321.411 E(VDW )=377.070 E(ELEC)=-16511.300 | | E(HARM)=0.000 E(CDIH)=18.666 E(NCS )=0.000 E(NOE )=22.097 | | 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)=-4146.176 E(kin)=5749.934 temperature=400.623 | | Etotal =-9896.109 grad(E)=31.037 E(BOND)=1899.097 E(ANGL)=1582.051 | | E(DIHE)=2277.154 E(IMPR)=329.002 E(VDW )=415.222 E(ELEC)=-16433.571 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=20.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.791 E(kin)=41.852 temperature=2.916 | | Etotal =50.145 grad(E)=0.267 E(BOND)=41.572 E(ANGL)=38.159 | | E(DIHE)=15.435 E(IMPR)=11.872 E(VDW )=20.157 E(ELEC)=46.635 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=3.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3998.403 E(kin)=5761.436 temperature=401.424 | | Etotal =-9759.839 grad(E)=31.225 E(BOND)=1906.434 E(ANGL)=1616.428 | | E(DIHE)=2282.707 E(IMPR)=349.239 E(VDW )=371.196 E(ELEC)=-16324.128 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=22.803 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.681 E(kin)=40.681 temperature=2.834 | | Etotal =145.708 grad(E)=0.295 E(BOND)=39.979 E(ANGL)=40.467 | | E(DIHE)=13.672 E(IMPR)=31.364 E(VDW )=51.219 E(ELEC)=115.144 | | E(HARM)=0.000 E(CDIH)=3.587 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.03323 0.03459 0.02715 ang. mom. [amu A/ps] : 61416.87182 151586.12386 130128.59616 kin. ener. [Kcal/mol] : 0.87398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4301.540 E(kin)=5502.630 temperature=383.392 | | Etotal =-9804.170 grad(E)=31.045 E(BOND)=1950.111 E(ANGL)=1634.292 | | E(DIHE)=2254.918 E(IMPR)=449.975 E(VDW )=377.070 E(ELEC)=-16511.300 | | E(HARM)=0.000 E(CDIH)=18.666 E(NCS )=0.000 E(NOE )=22.097 | | 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 586531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4805.776 E(kin)=5368.069 temperature=374.017 | | Etotal =-10173.845 grad(E)=30.282 E(BOND)=1874.140 E(ANGL)=1496.276 | | E(DIHE)=2286.440 E(IMPR)=331.928 E(VDW )=409.540 E(ELEC)=-16612.089 | | E(HARM)=0.000 E(CDIH)=19.740 E(NCS )=0.000 E(NOE )=20.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4645.470 E(kin)=5441.283 temperature=379.118 | | Etotal =-10086.753 grad(E)=30.484 E(BOND)=1854.277 E(ANGL)=1552.721 | | E(DIHE)=2269.376 E(IMPR)=366.409 E(VDW )=382.191 E(ELEC)=-16548.328 | | E(HARM)=0.000 E(CDIH)=14.992 E(NCS )=0.000 E(NOE )=21.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.115 E(kin)=48.455 temperature=3.376 | | Etotal =110.430 grad(E)=0.283 E(BOND)=38.563 E(ANGL)=37.221 | | E(DIHE)=9.909 E(IMPR)=23.058 E(VDW )=20.362 E(ELEC)=57.392 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=5.548 | | 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 587121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4886.003 E(kin)=5401.058 temperature=376.315 | | Etotal =-10287.060 grad(E)=30.025 E(BOND)=1860.187 E(ANGL)=1484.697 | | E(DIHE)=2280.037 E(IMPR)=338.276 E(VDW )=457.641 E(ELEC)=-16741.093 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=26.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4855.749 E(kin)=5392.722 temperature=375.734 | | Etotal =-10248.471 grad(E)=30.159 E(BOND)=1822.604 E(ANGL)=1513.918 | | E(DIHE)=2283.790 E(IMPR)=343.675 E(VDW )=440.714 E(ELEC)=-16689.557 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=20.824 | | 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)=39.508 E(kin)=32.987 temperature=2.298 | | Etotal =48.136 grad(E)=0.252 E(BOND)=30.656 E(ANGL)=21.353 | | E(DIHE)=7.173 E(IMPR)=9.444 E(VDW )=20.864 E(ELEC)=43.191 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=4.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4750.610 E(kin)=5417.002 temperature=377.426 | | Etotal =-10167.612 grad(E)=30.321 E(BOND)=1838.440 E(ANGL)=1533.320 | | E(DIHE)=2276.583 E(IMPR)=355.042 E(VDW )=411.453 E(ELEC)=-16618.943 | | E(HARM)=0.000 E(CDIH)=15.276 E(NCS )=0.000 E(NOE )=21.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.031 E(kin)=48.037 temperature=3.347 | | Etotal =117.448 grad(E)=0.313 E(BOND)=38.266 E(ANGL)=36.016 | | E(DIHE)=11.259 E(IMPR)=20.968 E(VDW )=35.794 E(ELEC)=86.983 | | E(HARM)=0.000 E(CDIH)=4.491 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 | ------------------------------------------------------------------------------- NBONDS: found 588307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4929.616 E(kin)=5393.427 temperature=375.783 | | Etotal =-10323.043 grad(E)=29.848 E(BOND)=1827.852 E(ANGL)=1496.807 | | E(DIHE)=2288.739 E(IMPR)=323.887 E(VDW )=514.387 E(ELEC)=-16821.199 | | E(HARM)=0.000 E(CDIH)=15.410 E(NCS )=0.000 E(NOE )=31.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4943.033 E(kin)=5386.551 temperature=375.304 | | Etotal =-10329.584 grad(E)=30.034 E(BOND)=1817.764 E(ANGL)=1500.481 | | E(DIHE)=2282.386 E(IMPR)=325.990 E(VDW )=462.260 E(ELEC)=-16756.701 | | E(HARM)=0.000 E(CDIH)=14.100 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.763 E(kin)=37.186 temperature=2.591 | | Etotal =36.821 grad(E)=0.216 E(BOND)=28.476 E(ANGL)=22.384 | | E(DIHE)=5.909 E(IMPR)=11.330 E(VDW )=39.465 E(ELEC)=51.777 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=5.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4814.751 E(kin)=5406.852 temperature=376.719 | | Etotal =-10221.603 grad(E)=30.225 E(BOND)=1831.548 E(ANGL)=1522.374 | | E(DIHE)=2278.517 E(IMPR)=345.358 E(VDW )=428.388 E(ELEC)=-16664.862 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=22.190 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.994 E(kin)=46.961 temperature=3.272 | | Etotal =124.410 grad(E)=0.315 E(BOND)=36.626 E(ANGL)=35.657 | | E(DIHE)=10.180 E(IMPR)=22.879 E(VDW )=44.124 E(ELEC)=100.771 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=5.518 | | 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 590508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4971.932 E(kin)=5410.247 temperature=376.955 | | Etotal =-10382.178 grad(E)=29.963 E(BOND)=1807.934 E(ANGL)=1506.684 | | E(DIHE)=2288.099 E(IMPR)=304.981 E(VDW )=507.740 E(ELEC)=-16846.547 | | E(HARM)=0.000 E(CDIH)=14.556 E(NCS )=0.000 E(NOE )=34.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4926.448 E(kin)=5389.284 temperature=375.495 | | Etotal =-10315.733 grad(E)=30.009 E(BOND)=1821.956 E(ANGL)=1510.597 | | E(DIHE)=2288.175 E(IMPR)=345.003 E(VDW )=468.061 E(ELEC)=-16789.547 | | E(HARM)=0.000 E(CDIH)=12.303 E(NCS )=0.000 E(NOE )=27.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.854 E(kin)=35.955 temperature=2.505 | | Etotal =42.273 grad(E)=0.213 E(BOND)=36.000 E(ANGL)=29.475 | | E(DIHE)=9.763 E(IMPR)=15.375 E(VDW )=21.243 E(ELEC)=40.822 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4842.675 E(kin)=5402.460 temperature=376.413 | | Etotal =-10245.135 grad(E)=30.171 E(BOND)=1829.150 E(ANGL)=1519.430 | | E(DIHE)=2280.932 E(IMPR)=345.269 E(VDW )=438.307 E(ELEC)=-16696.033 | | E(HARM)=0.000 E(CDIH)=14.239 E(NCS )=0.000 E(NOE )=23.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.331 E(kin)=45.112 temperature=3.143 | | Etotal =117.118 grad(E)=0.308 E(BOND)=36.706 E(ANGL)=34.594 | | E(DIHE)=10.911 E(IMPR)=21.253 E(VDW )=43.222 E(ELEC)=104.631 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=5.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.02534 0.04529 -0.06854 ang. mom. [amu A/ps] : 141381.11522 -8039.73890 16998.55651 kin. ener. [Kcal/mol] : 2.12659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5158.013 E(kin)=5087.228 temperature=354.449 | | Etotal =-10245.241 grad(E)=29.905 E(BOND)=1777.045 E(ANGL)=1552.519 | | E(DIHE)=2288.099 E(IMPR)=426.973 E(VDW )=507.740 E(ELEC)=-16846.547 | | E(HARM)=0.000 E(CDIH)=14.556 E(NCS )=0.000 E(NOE )=34.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5648.087 E(kin)=5098.258 temperature=355.218 | | Etotal =-10746.344 grad(E)=28.570 E(BOND)=1703.734 E(ANGL)=1409.502 | | E(DIHE)=2288.686 E(IMPR)=315.877 E(VDW )=455.652 E(ELEC)=-16956.525 | | E(HARM)=0.000 E(CDIH)=13.266 E(NCS )=0.000 E(NOE )=23.464 | | 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)=-5452.454 E(kin)=5083.517 temperature=354.191 | | Etotal =-10535.971 grad(E)=29.291 E(BOND)=1740.188 E(ANGL)=1450.883 | | E(DIHE)=2293.652 E(IMPR)=348.032 E(VDW )=421.806 E(ELEC)=-16829.821 | | E(HARM)=0.000 E(CDIH)=12.734 E(NCS )=0.000 E(NOE )=26.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.094 E(kin)=48.040 temperature=3.347 | | Etotal =116.468 grad(E)=0.409 E(BOND)=28.774 E(ANGL)=37.973 | | E(DIHE)=8.919 E(IMPR)=27.258 E(VDW )=37.252 E(ELEC)=72.797 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=3.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5793.661 E(kin)=5026.978 temperature=350.251 | | Etotal =-10820.639 grad(E)=28.494 E(BOND)=1738.792 E(ANGL)=1368.218 | | E(DIHE)=2296.325 E(IMPR)=317.338 E(VDW )=568.301 E(ELEC)=-17153.717 | | E(HARM)=0.000 E(CDIH)=12.266 E(NCS )=0.000 E(NOE )=31.838 | | 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)=-5734.454 E(kin)=5038.919 temperature=351.083 | | Etotal =-10773.373 grad(E)=28.938 E(BOND)=1721.171 E(ANGL)=1428.783 | | E(DIHE)=2292.382 E(IMPR)=310.112 E(VDW )=510.545 E(ELEC)=-17072.283 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=23.717 | | 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)=58.615 E(kin)=47.052 temperature=3.278 | | Etotal =72.788 grad(E)=0.520 E(BOND)=28.743 E(ANGL)=33.394 | | E(DIHE)=7.291 E(IMPR)=13.379 E(VDW )=47.746 E(ELEC)=69.496 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5593.454 E(kin)=5061.218 temperature=352.637 | | Etotal =-10654.672 grad(E)=29.114 E(BOND)=1730.679 E(ANGL)=1439.833 | | E(DIHE)=2293.017 E(IMPR)=329.072 E(VDW )=466.175 E(ELEC)=-16951.052 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=25.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.757 E(kin)=52.518 temperature=3.659 | | Etotal =153.367 grad(E)=0.500 E(BOND)=30.290 E(ANGL)=37.425 | | E(DIHE)=8.170 E(IMPR)=28.644 E(VDW )=61.664 E(ELEC)=140.576 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=3.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5881.808 E(kin)=5045.962 temperature=351.574 | | Etotal =-10927.770 grad(E)=28.290 E(BOND)=1705.540 E(ANGL)=1379.245 | | E(DIHE)=2272.498 E(IMPR)=302.733 E(VDW )=570.960 E(ELEC)=-17195.155 | | E(HARM)=0.000 E(CDIH)=11.479 E(NCS )=0.000 E(NOE )=24.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5838.318 E(kin)=5034.595 temperature=350.782 | | Etotal =-10872.913 grad(E)=28.816 E(BOND)=1711.206 E(ANGL)=1411.298 | | E(DIHE)=2286.589 E(IMPR)=303.078 E(VDW )=541.512 E(ELEC)=-17162.201 | | E(HARM)=0.000 E(CDIH)=13.112 E(NCS )=0.000 E(NOE )=22.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.477 E(kin)=31.705 temperature=2.209 | | Etotal =51.677 grad(E)=0.334 E(BOND)=26.355 E(ANGL)=29.953 | | E(DIHE)=10.392 E(IMPR)=10.127 E(VDW )=20.762 E(ELEC)=34.702 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=4.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5675.075 E(kin)=5052.344 temperature=352.019 | | Etotal =-10727.419 grad(E)=29.015 E(BOND)=1724.188 E(ANGL)=1430.321 | | E(DIHE)=2290.874 E(IMPR)=320.407 E(VDW )=491.287 E(ELEC)=-17021.435 | | E(HARM)=0.000 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=24.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.613 E(kin)=48.284 temperature=3.364 | | Etotal =164.789 grad(E)=0.473 E(BOND)=30.454 E(ANGL)=37.600 | | E(DIHE)=9.470 E(IMPR)=27.043 E(VDW )=62.768 E(ELEC)=153.243 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=4.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5949.124 E(kin)=5037.870 temperature=351.010 | | Etotal =-10986.994 grad(E)=28.691 E(BOND)=1731.122 E(ANGL)=1402.744 | | E(DIHE)=2249.012 E(IMPR)=313.673 E(VDW )=520.677 E(ELEC)=-17242.576 | | E(HARM)=0.000 E(CDIH)=14.858 E(NCS )=0.000 E(NOE )=23.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5896.045 E(kin)=5033.224 temperature=350.687 | | Etotal =-10929.269 grad(E)=28.735 E(BOND)=1706.494 E(ANGL)=1403.202 | | E(DIHE)=2270.146 E(IMPR)=321.668 E(VDW )=542.231 E(ELEC)=-17212.907 | | E(HARM)=0.000 E(CDIH)=14.189 E(NCS )=0.000 E(NOE )=25.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.093 E(kin)=41.415 temperature=2.886 | | Etotal =50.871 grad(E)=0.354 E(BOND)=28.686 E(ANGL)=25.710 | | E(DIHE)=11.330 E(IMPR)=13.916 E(VDW )=21.739 E(ELEC)=30.766 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=3.525 | | 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)=-5730.318 E(kin)=5047.564 temperature=351.686 | | Etotal =-10777.882 grad(E)=28.945 E(BOND)=1719.765 E(ANGL)=1423.541 | | E(DIHE)=2285.692 E(IMPR)=320.722 E(VDW )=504.023 E(ELEC)=-17069.303 | | E(HARM)=0.000 E(CDIH)=13.059 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.780 E(kin)=47.390 temperature=3.302 | | Etotal =169.271 grad(E)=0.463 E(BOND)=30.984 E(ANGL)=36.925 | | E(DIHE)=13.413 E(IMPR)=24.438 E(VDW )=59.663 E(ELEC)=157.236 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=4.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.02626 -0.03889 -0.01990 ang. mom. [amu A/ps] : -22657.54009 139020.33723 1561.98586 kin. ener. [Kcal/mol] : 0.74734 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6164.800 E(kin)=4679.437 temperature=326.037 | | Etotal =-10844.236 grad(E)=28.777 E(BOND)=1702.899 E(ANGL)=1448.255 | | E(DIHE)=2249.012 E(IMPR)=439.142 E(VDW )=520.677 E(ELEC)=-17242.576 | | E(HARM)=0.000 E(CDIH)=14.858 E(NCS )=0.000 E(NOE )=23.497 | | 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 600355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6558.275 E(kin)=4729.635 temperature=329.534 | | Etotal =-11287.910 grad(E)=27.548 E(BOND)=1638.443 E(ANGL)=1339.921 | | E(DIHE)=2271.143 E(IMPR)=300.050 E(VDW )=590.048 E(ELEC)=-17466.846 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=27.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6377.462 E(kin)=4713.708 temperature=328.425 | | Etotal =-11091.171 grad(E)=28.099 E(BOND)=1649.123 E(ANGL)=1374.650 | | E(DIHE)=2266.907 E(IMPR)=325.091 E(VDW )=562.853 E(ELEC)=-17310.396 | | E(HARM)=0.000 E(CDIH)=13.764 E(NCS )=0.000 E(NOE )=26.836 | | 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)=110.322 E(kin)=27.018 temperature=1.882 | | Etotal =107.561 grad(E)=0.238 E(BOND)=29.700 E(ANGL)=28.815 | | E(DIHE)=7.648 E(IMPR)=25.286 E(VDW )=31.148 E(ELEC)=80.635 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=3.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6632.961 E(kin)=4732.270 temperature=329.718 | | Etotal =-11365.231 grad(E)=27.349 E(BOND)=1622.010 E(ANGL)=1342.926 | | E(DIHE)=2266.752 E(IMPR)=290.042 E(VDW )=618.490 E(ELEC)=-17546.236 | | E(HARM)=0.000 E(CDIH)=11.587 E(NCS )=0.000 E(NOE )=29.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6624.881 E(kin)=4672.999 temperature=325.588 | | Etotal =-11297.880 grad(E)=27.723 E(BOND)=1628.751 E(ANGL)=1337.267 | | E(DIHE)=2277.850 E(IMPR)=302.537 E(VDW )=605.568 E(ELEC)=-17489.374 | | E(HARM)=0.000 E(CDIH)=13.770 E(NCS )=0.000 E(NOE )=25.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.899 E(kin)=31.064 temperature=2.164 | | Etotal =33.939 grad(E)=0.218 E(BOND)=32.792 E(ANGL)=20.441 | | E(DIHE)=8.093 E(IMPR)=10.142 E(VDW )=33.596 E(ELEC)=35.770 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6501.172 E(kin)=4693.354 temperature=327.006 | | Etotal =-11194.525 grad(E)=27.911 E(BOND)=1638.937 E(ANGL)=1355.959 | | E(DIHE)=2272.379 E(IMPR)=313.814 E(VDW )=584.210 E(ELEC)=-17399.885 | | E(HARM)=0.000 E(CDIH)=13.767 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.307 E(kin)=35.522 temperature=2.475 | | Etotal =130.548 grad(E)=0.296 E(BOND)=32.901 E(ANGL)=31.200 | | E(DIHE)=9.588 E(IMPR)=22.322 E(VDW )=38.802 E(ELEC)=109.083 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=3.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6739.718 E(kin)=4675.828 temperature=325.785 | | Etotal =-11415.546 grad(E)=27.706 E(BOND)=1651.759 E(ANGL)=1314.282 | | E(DIHE)=2283.621 E(IMPR)=290.649 E(VDW )=591.826 E(ELEC)=-17582.601 | | E(HARM)=0.000 E(CDIH)=10.492 E(NCS )=0.000 E(NOE )=24.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6692.594 E(kin)=4677.388 temperature=325.894 | | Etotal =-11369.982 grad(E)=27.660 E(BOND)=1622.374 E(ANGL)=1326.055 | | E(DIHE)=2273.712 E(IMPR)=292.787 E(VDW )=587.330 E(ELEC)=-17508.691 | | E(HARM)=0.000 E(CDIH)=12.604 E(NCS )=0.000 E(NOE )=23.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.287 E(kin)=28.655 temperature=1.997 | | Etotal =41.877 grad(E)=0.206 E(BOND)=23.875 E(ANGL)=22.763 | | E(DIHE)=9.492 E(IMPR)=8.414 E(VDW )=12.158 E(ELEC)=28.384 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=3.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6564.979 E(kin)=4688.032 temperature=326.635 | | Etotal =-11253.011 grad(E)=27.828 E(BOND)=1633.416 E(ANGL)=1345.991 | | E(DIHE)=2272.823 E(IMPR)=306.805 E(VDW )=585.250 E(ELEC)=-17436.154 | | E(HARM)=0.000 E(CDIH)=13.380 E(NCS )=0.000 E(NOE )=25.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.586 E(kin)=34.228 temperature=2.385 | | Etotal =137.068 grad(E)=0.294 E(BOND)=31.186 E(ANGL)=31.944 | | E(DIHE)=9.576 E(IMPR)=21.308 E(VDW )=32.483 E(ELEC)=104.077 | | E(HARM)=0.000 E(CDIH)=2.419 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 | ------------------------------------------------------------------------------- NBONDS: found 601771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6718.567 E(kin)=4692.236 temperature=326.928 | | Etotal =-11410.803 grad(E)=27.495 E(BOND)=1611.524 E(ANGL)=1344.184 | | E(DIHE)=2272.456 E(IMPR)=297.080 E(VDW )=567.693 E(ELEC)=-17538.913 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=23.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6738.829 E(kin)=4661.706 temperature=324.801 | | Etotal =-11400.535 grad(E)=27.645 E(BOND)=1621.945 E(ANGL)=1312.407 | | E(DIHE)=2284.942 E(IMPR)=294.083 E(VDW )=594.675 E(ELEC)=-17544.242 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=24.702 | | 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)=24.464 E(kin)=35.581 temperature=2.479 | | Etotal =41.147 grad(E)=0.225 E(BOND)=25.310 E(ANGL)=21.419 | | E(DIHE)=10.252 E(IMPR)=8.728 E(VDW )=15.403 E(ELEC)=15.397 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=2.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6608.442 E(kin)=4681.450 temperature=326.177 | | Etotal =-11289.892 grad(E)=27.782 E(BOND)=1630.548 E(ANGL)=1337.595 | | E(DIHE)=2275.853 E(IMPR)=303.625 E(VDW )=587.606 E(ELEC)=-17463.176 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=25.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.824 E(kin)=36.402 temperature=2.536 | | Etotal =136.362 grad(E)=0.289 E(BOND)=30.237 E(ANGL)=33.037 | | E(DIHE)=11.072 E(IMPR)=19.746 E(VDW )=29.451 E(ELEC)=101.852 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=3.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00990 0.00126 0.00495 ang. mom. [amu A/ps] : 31588.58620 11496.45524 -92975.46173 kin. ener. [Kcal/mol] : 0.03569 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6970.430 E(kin)=4307.243 temperature=300.104 | | Etotal =-11277.673 grad(E)=27.696 E(BOND)=1585.115 E(ANGL)=1387.900 | | E(DIHE)=2272.456 E(IMPR)=412.902 E(VDW )=567.693 E(ELEC)=-17538.913 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=23.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7390.108 E(kin)=4330.129 temperature=301.699 | | Etotal =-11720.237 grad(E)=26.842 E(BOND)=1549.055 E(ANGL)=1246.583 | | E(DIHE)=2285.469 E(IMPR)=284.185 E(VDW )=630.360 E(ELEC)=-17750.932 | | E(HARM)=0.000 E(CDIH)=13.593 E(NCS )=0.000 E(NOE )=21.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7232.261 E(kin)=4357.720 temperature=303.621 | | Etotal =-11589.981 grad(E)=27.015 E(BOND)=1563.683 E(ANGL)=1270.395 | | E(DIHE)=2283.043 E(IMPR)=306.828 E(VDW )=605.018 E(ELEC)=-17656.061 | | E(HARM)=0.000 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=25.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.878 E(kin)=45.733 temperature=3.186 | | Etotal =107.711 grad(E)=0.247 E(BOND)=26.884 E(ANGL)=36.687 | | E(DIHE)=5.597 E(IMPR)=23.457 E(VDW )=23.642 E(ELEC)=65.185 | | E(HARM)=0.000 E(CDIH)=4.085 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 | ------------------------------------------------------------------------------- NBONDS: found 603137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7479.649 E(kin)=4324.184 temperature=301.285 | | Etotal =-11803.833 grad(E)=26.573 E(BOND)=1546.721 E(ANGL)=1257.002 | | E(DIHE)=2278.418 E(IMPR)=280.282 E(VDW )=711.327 E(ELEC)=-17916.836 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=25.136 | | 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)=-7452.324 E(kin)=4315.921 temperature=300.709 | | Etotal =-11768.245 grad(E)=26.715 E(BOND)=1544.823 E(ANGL)=1244.317 | | E(DIHE)=2278.705 E(IMPR)=277.134 E(VDW )=635.012 E(ELEC)=-17785.434 | | E(HARM)=0.000 E(CDIH)=13.230 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.399 E(kin)=36.330 temperature=2.531 | | Etotal =45.797 grad(E)=0.238 E(BOND)=31.675 E(ANGL)=22.613 | | E(DIHE)=9.772 E(IMPR)=9.437 E(VDW )=37.517 E(ELEC)=66.645 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7342.292 E(kin)=4336.821 temperature=302.165 | | Etotal =-11679.113 grad(E)=26.865 E(BOND)=1554.253 E(ANGL)=1257.356 | | E(DIHE)=2280.874 E(IMPR)=291.981 E(VDW )=620.015 E(ELEC)=-17720.748 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=24.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.285 E(kin)=46.287 temperature=3.225 | | Etotal =121.631 grad(E)=0.285 E(BOND)=30.854 E(ANGL)=33.146 | | E(DIHE)=8.253 E(IMPR)=23.240 E(VDW )=34.758 E(ELEC)=92.356 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=3.561 | | 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 603466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7550.188 E(kin)=4284.129 temperature=298.494 | | Etotal =-11834.317 grad(E)=26.658 E(BOND)=1526.325 E(ANGL)=1223.698 | | E(DIHE)=2264.320 E(IMPR)=293.583 E(VDW )=678.693 E(ELEC)=-17857.796 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=23.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7509.550 E(kin)=4314.224 temperature=300.591 | | Etotal =-11823.774 grad(E)=26.616 E(BOND)=1530.538 E(ANGL)=1226.834 | | E(DIHE)=2280.197 E(IMPR)=284.981 E(VDW )=664.842 E(ELEC)=-17850.548 | | E(HARM)=0.000 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=25.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.422 E(kin)=21.337 temperature=1.487 | | Etotal =31.958 grad(E)=0.149 E(BOND)=25.315 E(ANGL)=19.761 | | E(DIHE)=7.372 E(IMPR)=9.994 E(VDW )=18.931 E(ELEC)=25.589 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=3.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7398.045 E(kin)=4329.288 temperature=301.640 | | Etotal =-11727.333 grad(E)=26.782 E(BOND)=1546.348 E(ANGL)=1247.182 | | E(DIHE)=2280.648 E(IMPR)=289.647 E(VDW )=634.957 E(ELEC)=-17764.014 | | E(HARM)=0.000 E(CDIH)=13.026 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 150 steps ----------------------- | E(kin)+E(total)=141.727 E(kin)=41.153 temperature=2.867 | | Etotal =121.875 grad(E)=0.274 E(BOND)=31.197 E(ANGL)=32.705 | | E(DIHE)=7.977 E(IMPR)=20.106 E(VDW )=37.033 E(ELEC)=98.228 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=3.482 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7515.660 E(kin)=4353.695 temperature=303.341 | | Etotal =-11869.355 grad(E)=26.581 E(BOND)=1528.788 E(ANGL)=1221.623 | | E(DIHE)=2267.278 E(IMPR)=265.840 E(VDW )=662.495 E(ELEC)=-17848.841 | | E(HARM)=0.000 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=24.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7536.777 E(kin)=4302.684 temperature=299.787 | | Etotal =-11839.461 grad(E)=26.558 E(BOND)=1535.517 E(ANGL)=1218.655 | | E(DIHE)=2281.636 E(IMPR)=281.960 E(VDW )=678.312 E(ELEC)=-17869.688 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=23.181 | | 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)=19.640 E(kin)=32.123 temperature=2.238 | | Etotal =34.836 grad(E)=0.173 E(BOND)=23.173 E(ANGL)=22.702 | | E(DIHE)=8.985 E(IMPR)=9.476 E(VDW )=16.213 E(ELEC)=23.282 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=2.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7432.728 E(kin)=4322.637 temperature=301.177 | | Etotal =-11755.365 grad(E)=26.726 E(BOND)=1543.640 E(ANGL)=1240.050 | | E(DIHE)=2280.895 E(IMPR)=287.726 E(VDW )=645.796 E(ELEC)=-17790.433 | | E(HARM)=0.000 E(CDIH)=12.511 E(NCS )=0.000 E(NOE )=24.449 | | 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 200 steps ----------------------- | E(kin)+E(total)=137.004 E(kin)=40.754 temperature=2.839 | | Etotal =117.477 grad(E)=0.271 E(BOND)=29.768 E(ANGL)=32.919 | | E(DIHE)=8.251 E(IMPR)=18.350 E(VDW )=38.036 E(ELEC)=97.293 | | E(HARM)=0.000 E(CDIH)=2.978 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00926 0.03995 0.05709 ang. mom. [amu A/ps] : 30420.75721 45115.68112 -25952.63869 kin. ener. [Kcal/mol] : 1.42171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7887.021 E(kin)=3886.285 temperature=270.774 | | Etotal =-11773.306 grad(E)=26.880 E(BOND)=1502.697 E(ANGL)=1262.807 | | E(DIHE)=2267.278 E(IMPR)=346.796 E(VDW )=662.495 E(ELEC)=-17848.841 | | E(HARM)=0.000 E(CDIH)=8.729 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 | ------------------------------------------------------------------------------- NBONDS: found 604757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8237.770 E(kin)=3993.813 temperature=278.266 | | Etotal =-12231.583 grad(E)=25.813 E(BOND)=1480.832 E(ANGL)=1124.610 | | E(DIHE)=2261.888 E(IMPR)=272.553 E(VDW )=689.877 E(ELEC)=-18102.566 | | E(HARM)=0.000 E(CDIH)=14.251 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)=-8085.080 E(kin)=3991.916 temperature=278.134 | | Etotal =-12076.996 grad(E)=26.156 E(BOND)=1505.183 E(ANGL)=1160.910 | | E(DIHE)=2264.488 E(IMPR)=280.356 E(VDW )=660.743 E(ELEC)=-17987.004 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=25.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.354 E(kin)=32.813 temperature=2.286 | | Etotal =115.084 grad(E)=0.320 E(BOND)=24.139 E(ANGL)=36.191 | | E(DIHE)=6.313 E(IMPR)=15.621 E(VDW )=26.906 E(ELEC)=75.620 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=2.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8354.711 E(kin)=3963.765 temperature=276.173 | | Etotal =-12318.476 grad(E)=25.508 E(BOND)=1488.111 E(ANGL)=1122.224 | | E(DIHE)=2266.471 E(IMPR)=266.112 E(VDW )=677.867 E(ELEC)=-18191.618 | | E(HARM)=0.000 E(CDIH)=18.487 E(NCS )=0.000 E(NOE )=33.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8312.170 E(kin)=3959.798 temperature=275.896 | | Etotal =-12271.968 grad(E)=25.798 E(BOND)=1479.729 E(ANGL)=1121.562 | | E(DIHE)=2270.121 E(IMPR)=278.272 E(VDW )=668.235 E(ELEC)=-18136.814 | | E(HARM)=0.000 E(CDIH)=14.579 E(NCS )=0.000 E(NOE )=32.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.364 E(kin)=22.584 temperature=1.574 | | Etotal =28.009 grad(E)=0.177 E(BOND)=17.772 E(ANGL)=21.847 | | E(DIHE)=6.669 E(IMPR)=9.097 E(VDW )=27.480 E(ELEC)=39.131 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=3.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8198.625 E(kin)=3975.857 temperature=277.015 | | Etotal =-12174.482 grad(E)=25.977 E(BOND)=1492.456 E(ANGL)=1141.236 | | E(DIHE)=2267.304 E(IMPR)=279.314 E(VDW )=664.489 E(ELEC)=-18061.909 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=28.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.539 E(kin)=32.423 temperature=2.259 | | Etotal =128.522 grad(E)=0.315 E(BOND)=24.723 E(ANGL)=35.786 | | E(DIHE)=7.078 E(IMPR)=12.824 E(VDW )=27.451 E(ELEC)=96.102 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=4.657 | | 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 607695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8405.647 E(kin)=3934.636 temperature=274.143 | | Etotal =-12340.283 grad(E)=26.061 E(BOND)=1489.372 E(ANGL)=1143.339 | | E(DIHE)=2248.157 E(IMPR)=262.931 E(VDW )=719.994 E(ELEC)=-18247.645 | | E(HARM)=0.000 E(CDIH)=16.802 E(NCS )=0.000 E(NOE )=26.768 | | 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)=-8378.677 E(kin)=3953.678 temperature=275.470 | | Etotal =-12332.355 grad(E)=25.720 E(BOND)=1473.984 E(ANGL)=1126.550 | | E(DIHE)=2262.350 E(IMPR)=267.921 E(VDW )=713.665 E(ELEC)=-18218.711 | | E(HARM)=0.000 E(CDIH)=15.096 E(NCS )=0.000 E(NOE )=26.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.511 E(kin)=28.459 temperature=1.983 | | Etotal =33.693 grad(E)=0.212 E(BOND)=20.045 E(ANGL)=22.183 | | E(DIHE)=6.669 E(IMPR)=12.418 E(VDW )=17.844 E(ELEC)=23.159 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8258.642 E(kin)=3968.464 temperature=276.500 | | Etotal =-12227.106 grad(E)=25.891 E(BOND)=1486.299 E(ANGL)=1136.341 | | E(DIHE)=2265.653 E(IMPR)=275.516 E(VDW )=680.881 E(ELEC)=-18114.176 | | E(HARM)=0.000 E(CDIH)=14.186 E(NCS )=0.000 E(NOE )=28.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.190 E(kin)=32.865 temperature=2.290 | | Etotal =130.112 grad(E)=0.309 E(BOND)=24.844 E(ANGL)=32.645 | | E(DIHE)=7.327 E(IMPR)=13.780 E(VDW )=33.851 E(ELEC)=108.626 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8475.793 E(kin)=3926.270 temperature=273.560 | | Etotal =-12402.062 grad(E)=25.746 E(BOND)=1445.247 E(ANGL)=1175.530 | | E(DIHE)=2258.043 E(IMPR)=260.471 E(VDW )=725.918 E(ELEC)=-18305.582 | | E(HARM)=0.000 E(CDIH)=16.275 E(NCS )=0.000 E(NOE )=22.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8437.366 E(kin)=3955.070 temperature=275.567 | | Etotal =-12392.436 grad(E)=25.636 E(BOND)=1465.990 E(ANGL)=1128.422 | | E(DIHE)=2258.147 E(IMPR)=268.139 E(VDW )=716.792 E(ELEC)=-18269.036 | | E(HARM)=0.000 E(CDIH)=12.759 E(NCS )=0.000 E(NOE )=26.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.629 E(kin)=19.131 temperature=1.333 | | Etotal =33.486 grad(E)=0.162 E(BOND)=18.145 E(ANGL)=18.011 | | E(DIHE)=3.408 E(IMPR)=10.363 E(VDW )=13.506 E(ELEC)=45.416 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8303.323 E(kin)=3965.116 temperature=276.267 | | Etotal =-12268.439 grad(E)=25.827 E(BOND)=1481.222 E(ANGL)=1134.361 | | E(DIHE)=2263.776 E(IMPR)=273.672 E(VDW )=689.859 E(ELEC)=-18152.891 | | E(HARM)=0.000 E(CDIH)=13.829 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.290 E(kin)=30.582 temperature=2.131 | | Etotal =134.544 grad(E)=0.301 E(BOND)=24.951 E(ANGL)=29.869 | | E(DIHE)=7.330 E(IMPR)=13.397 E(VDW )=33.865 E(ELEC)=117.737 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00946 0.00455 -0.00148 ang. mom. [amu A/ps] : -11498.07372 -10491.06478 31266.88597 kin. ener. [Kcal/mol] : 0.03233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8723.730 E(kin)=3584.827 temperature=249.770 | | Etotal =-12308.557 grad(E)=26.191 E(BOND)=1421.661 E(ANGL)=1216.216 | | E(DIHE)=2258.043 E(IMPR)=336.877 E(VDW )=725.918 E(ELEC)=-18305.582 | | E(HARM)=0.000 E(CDIH)=16.275 E(NCS )=0.000 E(NOE )=22.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9226.438 E(kin)=3595.265 temperature=250.498 | | Etotal =-12821.703 grad(E)=24.979 E(BOND)=1400.812 E(ANGL)=1056.315 | | E(DIHE)=2261.339 E(IMPR)=257.847 E(VDW )=766.980 E(ELEC)=-18608.268 | | E(HARM)=0.000 E(CDIH)=18.767 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9011.657 E(kin)=3649.605 temperature=254.284 | | Etotal =-12661.262 grad(E)=25.258 E(BOND)=1402.047 E(ANGL)=1101.188 | | E(DIHE)=2253.528 E(IMPR)=274.611 E(VDW )=714.995 E(ELEC)=-18451.293 | | E(HARM)=0.000 E(CDIH)=15.282 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 50 steps ----------------------- | E(kin)+E(total)=162.310 E(kin)=33.652 temperature=2.345 | | Etotal =148.340 grad(E)=0.307 E(BOND)=24.767 E(ANGL)=37.976 | | E(DIHE)=4.481 E(IMPR)=15.957 E(VDW )=22.079 E(ELEC)=90.001 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=8.232 | | 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 615916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9277.712 E(kin)=3577.834 temperature=249.283 | | Etotal =-12855.546 grad(E)=24.912 E(BOND)=1403.932 E(ANGL)=1051.208 | | E(DIHE)=2273.126 E(IMPR)=259.980 E(VDW )=824.354 E(ELEC)=-18710.613 | | E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=29.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9246.829 E(kin)=3593.924 temperature=250.404 | | Etotal =-12840.753 grad(E)=24.882 E(BOND)=1386.208 E(ANGL)=1054.540 | | E(DIHE)=2265.535 E(IMPR)=256.695 E(VDW )=810.644 E(ELEC)=-18656.300 | | E(HARM)=0.000 E(CDIH)=12.954 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 50 steps ----------------------- | E(kin)+E(total)=17.575 E(kin)=26.033 temperature=1.814 | | Etotal =30.079 grad(E)=0.137 E(BOND)=24.434 E(ANGL)=18.025 | | E(DIHE)=6.116 E(IMPR)=9.698 E(VDW )=12.820 E(ELEC)=34.374 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=3.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9129.243 E(kin)=3621.764 temperature=252.344 | | Etotal =-12751.008 grad(E)=25.070 E(BOND)=1394.127 E(ANGL)=1077.864 | | E(DIHE)=2259.531 E(IMPR)=265.653 E(VDW )=762.819 E(ELEC)=-18553.797 | | E(HARM)=0.000 E(CDIH)=14.118 E(NCS )=0.000 E(NOE )=28.676 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.782 E(kin)=40.990 temperature=2.856 | | Etotal =139.675 grad(E)=0.303 E(BOND)=25.844 E(ANGL)=37.783 | | E(DIHE)=8.049 E(IMPR)=15.956 E(VDW )=51.119 E(ELEC)=123.077 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9344.599 E(kin)=3598.005 temperature=250.689 | | Etotal =-12942.604 grad(E)=24.487 E(BOND)=1355.544 E(ANGL)=1047.107 | | E(DIHE)=2247.122 E(IMPR)=263.739 E(VDW )=783.198 E(ELEC)=-18671.334 | | E(HARM)=0.000 E(CDIH)=9.217 E(NCS )=0.000 E(NOE )=22.802 | | 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)=-9315.350 E(kin)=3596.602 temperature=250.591 | | Etotal =-12911.952 grad(E)=24.719 E(BOND)=1372.996 E(ANGL)=1030.247 | | E(DIHE)=2261.898 E(IMPR)=258.198 E(VDW )=800.793 E(ELEC)=-18676.547 | | E(HARM)=0.000 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=27.190 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.296 E(kin)=16.070 temperature=1.120 | | Etotal =23.939 grad(E)=0.139 E(BOND)=24.263 E(ANGL)=17.112 | | E(DIHE)=8.029 E(IMPR)=9.272 E(VDW )=14.524 E(ELEC)=19.479 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=1.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9191.279 E(kin)=3613.377 temperature=251.760 | | Etotal =-12804.656 grad(E)=24.953 E(BOND)=1387.084 E(ANGL)=1061.992 | | E(DIHE)=2260.320 E(IMPR)=263.168 E(VDW )=775.477 E(ELEC)=-18594.713 | | E(HARM)=0.000 E(CDIH)=13.836 E(NCS )=0.000 E(NOE )=28.181 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.090 E(kin)=36.700 temperature=2.557 | | Etotal =137.671 grad(E)=0.308 E(BOND)=27.217 E(ANGL)=39.410 | | E(DIHE)=8.120 E(IMPR)=14.517 E(VDW )=46.183 E(ELEC)=116.505 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=5.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9410.632 E(kin)=3606.475 temperature=251.279 | | Etotal =-13017.107 grad(E)=24.502 E(BOND)=1335.582 E(ANGL)=1051.595 | | E(DIHE)=2245.707 E(IMPR)=250.813 E(VDW )=844.473 E(ELEC)=-18783.030 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=28.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9369.654 E(kin)=3596.546 temperature=250.587 | | Etotal =-12966.200 grad(E)=24.597 E(BOND)=1361.345 E(ANGL)=1029.642 | | E(DIHE)=2253.933 E(IMPR)=259.446 E(VDW )=803.231 E(ELEC)=-18711.318 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=27.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.734 E(kin)=19.362 temperature=1.349 | | Etotal =29.988 grad(E)=0.126 E(BOND)=21.018 E(ANGL)=17.670 | | E(DIHE)=4.355 E(IMPR)=5.347 E(VDW )=24.600 E(ELEC)=56.843 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9235.872 E(kin)=3609.169 temperature=251.466 | | Etotal =-12845.042 grad(E)=24.864 E(BOND)=1380.649 E(ANGL)=1053.904 | | E(DIHE)=2258.723 E(IMPR)=262.237 E(VDW )=782.416 E(ELEC)=-18623.865 | | E(HARM)=0.000 E(CDIH)=12.968 E(NCS )=0.000 E(NOE )=27.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.799 E(kin)=34.015 temperature=2.370 | | Etotal =139.043 grad(E)=0.315 E(BOND)=28.111 E(ANGL)=37.936 | | E(DIHE)=7.864 E(IMPR)=12.954 E(VDW )=43.536 E(ELEC)=116.349 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=5.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00311 0.01623 -0.01084 ang. mom. [amu A/ps] : 82551.64439-221291.92910-149753.99620 kin. ener. [Kcal/mol] : 0.11240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9690.124 E(kin)=3237.226 temperature=225.552 | | Etotal =-12927.350 grad(E)=25.266 E(BOND)=1314.056 E(ANGL)=1089.692 | | E(DIHE)=2245.707 E(IMPR)=323.999 E(VDW )=844.473 E(ELEC)=-18783.030 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=28.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10081.113 E(kin)=3248.091 temperature=226.309 | | Etotal =-13329.204 grad(E)=24.029 E(BOND)=1304.363 E(ANGL)=953.214 | | E(DIHE)=2257.991 E(IMPR)=242.056 E(VDW )=867.738 E(ELEC)=-18997.023 | | E(HARM)=0.000 E(CDIH)=10.020 E(NCS )=0.000 E(NOE )=32.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9932.231 E(kin)=3276.702 temperature=228.302 | | Etotal =-13208.934 grad(E)=24.432 E(BOND)=1325.783 E(ANGL)=973.253 | | E(DIHE)=2259.799 E(IMPR)=257.909 E(VDW )=835.618 E(ELEC)=-18898.405 | | E(HARM)=0.000 E(CDIH)=9.932 E(NCS )=0.000 E(NOE )=27.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.902 E(kin)=29.240 temperature=2.037 | | Etotal =107.224 grad(E)=0.259 E(BOND)=22.097 E(ANGL)=32.689 | | E(DIHE)=5.471 E(IMPR)=15.123 E(VDW )=17.365 E(ELEC)=61.725 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=3.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10222.729 E(kin)=3270.600 temperature=227.877 | | Etotal =-13493.330 grad(E)=23.614 E(BOND)=1303.977 E(ANGL)=918.595 | | E(DIHE)=2269.510 E(IMPR)=244.081 E(VDW )=890.372 E(ELEC)=-19154.624 | | E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=24.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10154.696 E(kin)=3247.275 temperature=226.252 | | Etotal =-13401.971 grad(E)=23.986 E(BOND)=1308.103 E(ANGL)=935.013 | | E(DIHE)=2263.320 E(IMPR)=246.637 E(VDW )=895.122 E(ELEC)=-19089.473 | | E(HARM)=0.000 E(CDIH)=11.795 E(NCS )=0.000 E(NOE )=27.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.065 E(kin)=28.042 temperature=1.954 | | Etotal =58.885 grad(E)=0.285 E(BOND)=17.516 E(ANGL)=16.922 | | E(DIHE)=5.507 E(IMPR)=9.298 E(VDW )=17.130 E(ELEC)=54.533 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=2.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10043.464 E(kin)=3261.989 temperature=227.277 | | Etotal =-13305.452 grad(E)=24.209 E(BOND)=1316.943 E(ANGL)=954.133 | | E(DIHE)=2261.559 E(IMPR)=252.273 E(VDW )=865.370 E(ELEC)=-18993.939 | | E(HARM)=0.000 E(CDIH)=10.864 E(NCS )=0.000 E(NOE )=27.345 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.904 E(kin)=32.205 temperature=2.244 | | Etotal =129.607 grad(E)=0.352 E(BOND)=21.810 E(ANGL)=32.296 | | E(DIHE)=5.765 E(IMPR)=13.760 E(VDW )=34.390 E(ELEC)=111.887 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=3.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10238.276 E(kin)=3243.239 temperature=225.971 | | Etotal =-13481.515 grad(E)=23.698 E(BOND)=1308.732 E(ANGL)=936.485 | | E(DIHE)=2264.490 E(IMPR)=228.672 E(VDW )=935.529 E(ELEC)=-19185.872 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=22.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10246.448 E(kin)=3230.699 temperature=225.097 | | Etotal =-13477.147 grad(E)=23.843 E(BOND)=1303.695 E(ANGL)=933.866 | | E(DIHE)=2271.572 E(IMPR)=238.385 E(VDW )=907.320 E(ELEC)=-19171.634 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=29.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.745 E(kin)=22.859 temperature=1.593 | | Etotal =25.612 grad(E)=0.271 E(BOND)=13.072 E(ANGL)=19.114 | | E(DIHE)=5.815 E(IMPR)=10.206 E(VDW )=11.705 E(ELEC)=19.066 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=4.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10111.125 E(kin)=3251.559 temperature=226.550 | | Etotal =-13362.684 grad(E)=24.087 E(BOND)=1312.527 E(ANGL)=947.377 | | E(DIHE)=2264.897 E(IMPR)=247.644 E(VDW )=879.353 E(ELEC)=-19053.171 | | E(HARM)=0.000 E(CDIH)=10.695 E(NCS )=0.000 E(NOE )=27.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.643 E(kin)=32.912 temperature=2.293 | | Etotal =134.046 grad(E)=0.370 E(BOND)=20.325 E(ANGL)=30.140 | | E(DIHE)=7.463 E(IMPR)=14.276 E(VDW )=35.003 E(ELEC)=124.434 | | E(HARM)=0.000 E(CDIH)=2.396 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 | ------------------------------------------------------------------------------- NBONDS: found 625652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10334.041 E(kin)=3235.196 temperature=225.410 | | Etotal =-13569.237 grad(E)=23.439 E(BOND)=1280.918 E(ANGL)=950.431 | | E(DIHE)=2247.430 E(IMPR)=229.218 E(VDW )=931.800 E(ELEC)=-19246.603 | | E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=27.158 | | 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)=-10291.636 E(kin)=3240.614 temperature=225.788 | | Etotal =-13532.250 grad(E)=23.747 E(BOND)=1302.859 E(ANGL)=946.705 | | E(DIHE)=2259.605 E(IMPR)=241.704 E(VDW )=908.588 E(ELEC)=-19230.882 | | E(HARM)=0.000 E(CDIH)=12.324 E(NCS )=0.000 E(NOE )=26.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.887 E(kin)=27.810 temperature=1.938 | | Etotal =54.082 grad(E)=0.216 E(BOND)=19.145 E(ANGL)=19.389 | | E(DIHE)=10.894 E(IMPR)=10.348 E(VDW )=33.149 E(ELEC)=18.616 | | E(HARM)=0.000 E(CDIH)=2.942 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 200 steps ----------------------------- | E(kin)+E(total)=-10156.253 E(kin)=3248.823 temperature=226.360 | | Etotal =-13405.076 grad(E)=24.002 E(BOND)=1310.110 E(ANGL)=947.209 | | E(DIHE)=2263.574 E(IMPR)=246.159 E(VDW )=886.662 E(ELEC)=-19097.599 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=27.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.322 E(kin)=32.066 temperature=2.234 | | Etotal =139.995 grad(E)=0.369 E(BOND)=20.469 E(ANGL)=27.846 | | E(DIHE)=8.758 E(IMPR)=13.647 E(VDW )=36.795 E(ELEC)=132.744 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=3.935 | | 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] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.03136 0.00593 0.00706 ang. mom. [amu A/ps] : 5353.42349 182758.08354 45550.82831 kin. ener. [Kcal/mol] : 0.30746 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10690.524 E(kin)=2847.551 temperature=198.401 | | Etotal =-13538.075 grad(E)=23.591 E(BOND)=1260.943 E(ANGL)=984.967 | | E(DIHE)=2247.430 E(IMPR)=245.818 E(VDW )=931.800 E(ELEC)=-19246.603 | | E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=27.158 | | 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 627361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10995.591 E(kin)=2891.449 temperature=201.460 | | Etotal =-13887.041 grad(E)=22.779 E(BOND)=1246.175 E(ANGL)=872.646 | | E(DIHE)=2255.655 E(IMPR)=222.180 E(VDW )=965.983 E(ELEC)=-19485.544 | | E(HARM)=0.000 E(CDIH)=12.915 E(NCS )=0.000 E(NOE )=22.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10868.385 E(kin)=2908.281 temperature=202.633 | | Etotal =-13776.666 grad(E)=23.104 E(BOND)=1247.859 E(ANGL)=899.714 | | E(DIHE)=2255.866 E(IMPR)=229.344 E(VDW )=930.931 E(ELEC)=-19378.505 | | E(HARM)=0.000 E(CDIH)=12.292 E(NCS )=0.000 E(NOE )=25.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.399 E(kin)=25.856 temperature=1.802 | | Etotal =94.069 grad(E)=0.279 E(BOND)=19.696 E(ANGL)=27.715 | | E(DIHE)=5.928 E(IMPR)=6.770 E(VDW )=20.228 E(ELEC)=80.273 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=2.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11067.035 E(kin)=2862.359 temperature=199.433 | | Etotal =-13929.393 grad(E)=22.829 E(BOND)=1251.417 E(ANGL)=869.578 | | E(DIHE)=2255.073 E(IMPR)=229.503 E(VDW )=976.218 E(ELEC)=-19548.945 | | E(HARM)=0.000 E(CDIH)=7.272 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11039.135 E(kin)=2879.139 temperature=200.602 | | Etotal =-13918.275 grad(E)=22.775 E(BOND)=1232.475 E(ANGL)=873.258 | | E(DIHE)=2260.692 E(IMPR)=216.986 E(VDW )=978.479 E(ELEC)=-19523.147 | | E(HARM)=0.000 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=30.311 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.487 E(kin)=19.888 temperature=1.386 | | Etotal =28.848 grad(E)=0.154 E(BOND)=15.990 E(ANGL)=19.793 | | E(DIHE)=5.346 E(IMPR)=8.142 E(VDW )=5.760 E(ELEC)=32.367 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10953.760 E(kin)=2893.710 temperature=201.617 | | Etotal =-13847.470 grad(E)=22.940 E(BOND)=1240.167 E(ANGL)=886.486 | | E(DIHE)=2258.279 E(IMPR)=223.165 E(VDW )=954.705 E(ELEC)=-19450.826 | | E(HARM)=0.000 E(CDIH)=12.482 E(NCS )=0.000 E(NOE )=28.072 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.839 E(kin)=27.283 temperature=1.901 | | Etotal =99.266 grad(E)=0.279 E(BOND)=19.519 E(ANGL)=27.476 | | E(DIHE)=6.139 E(IMPR)=9.708 E(VDW )=28.042 E(ELEC)=94.742 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11129.570 E(kin)=2873.618 temperature=200.217 | | Etotal =-14003.188 grad(E)=22.816 E(BOND)=1232.345 E(ANGL)=874.280 | | E(DIHE)=2260.545 E(IMPR)=223.109 E(VDW )=996.542 E(ELEC)=-19624.079 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=26.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11106.765 E(kin)=2878.679 temperature=200.570 | | Etotal =-13985.444 grad(E)=22.620 E(BOND)=1222.393 E(ANGL)=860.641 | | E(DIHE)=2256.130 E(IMPR)=223.339 E(VDW )=998.170 E(ELEC)=-19584.666 | | E(HARM)=0.000 E(CDIH)=11.690 E(NCS )=0.000 E(NOE )=26.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.720 E(kin)=13.918 temperature=0.970 | | Etotal =20.158 grad(E)=0.161 E(BOND)=15.836 E(ANGL)=15.560 | | E(DIHE)=3.405 E(IMPR)=7.689 E(VDW )=29.067 E(ELEC)=35.052 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=4.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11004.762 E(kin)=2888.700 temperature=201.268 | | Etotal =-13893.461 grad(E)=22.833 E(BOND)=1234.243 E(ANGL)=877.871 | | E(DIHE)=2257.563 E(IMPR)=223.223 E(VDW )=969.193 E(ELEC)=-19495.439 | | E(HARM)=0.000 E(CDIH)=12.218 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.147 E(kin)=24.719 temperature=1.722 | | Etotal =104.571 grad(E)=0.289 E(BOND)=20.194 E(ANGL)=27.063 | | E(DIHE)=5.479 E(IMPR)=9.085 E(VDW )=35.010 E(ELEC)=101.854 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=4.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11145.761 E(kin)=2876.793 temperature=200.439 | | Etotal =-14022.553 grad(E)=22.407 E(BOND)=1187.509 E(ANGL)=864.661 | | E(DIHE)=2248.627 E(IMPR)=250.671 E(VDW )=908.479 E(ELEC)=-19517.838 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=27.464 | | 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)=-11153.799 E(kin)=2871.929 temperature=200.100 | | Etotal =-14025.728 grad(E)=22.463 E(BOND)=1222.654 E(ANGL)=865.785 | | E(DIHE)=2260.057 E(IMPR)=219.364 E(VDW )=977.585 E(ELEC)=-19607.792 | | E(HARM)=0.000 E(CDIH)=11.227 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.665 E(kin)=16.393 temperature=1.142 | | Etotal =15.812 grad(E)=0.173 E(BOND)=15.056 E(ANGL)=12.680 | | E(DIHE)=6.778 E(IMPR)=9.819 E(VDW )=51.995 E(ELEC)=59.666 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11042.021 E(kin)=2884.507 temperature=200.976 | | Etotal =-13926.528 grad(E)=22.741 E(BOND)=1231.345 E(ANGL)=874.850 | | E(DIHE)=2258.186 E(IMPR)=222.258 E(VDW )=971.291 E(ELEC)=-19523.528 | | E(HARM)=0.000 E(CDIH)=11.970 E(NCS )=0.000 E(NOE )=27.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.016 E(kin)=24.045 temperature=1.675 | | Etotal =107.443 grad(E)=0.309 E(BOND)=19.690 E(ANGL)=24.838 | | E(DIHE)=5.930 E(IMPR)=9.423 E(VDW )=40.104 E(ELEC)=105.059 | | E(HARM)=0.000 E(CDIH)=2.271 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.02200 0.00828 -0.00696 ang. mom. [amu A/ps] : -57728.16609 125888.70070 121098.66336 kin. ener. [Kcal/mol] : 0.17286 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11510.558 E(kin)=2490.721 temperature=173.539 | | Etotal =-14001.279 grad(E)=22.480 E(BOND)=1170.028 E(ANGL)=896.943 | | E(DIHE)=2248.627 E(IMPR)=257.144 E(VDW )=908.479 E(ELEC)=-19517.838 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=27.464 | | 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 629568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11855.582 E(kin)=2516.312 temperature=175.322 | | Etotal =-14371.894 grad(E)=21.663 E(BOND)=1149.972 E(ANGL)=788.936 | | E(DIHE)=2251.098 E(IMPR)=208.561 E(VDW )=945.115 E(ELEC)=-19755.027 | | E(HARM)=0.000 E(CDIH)=13.422 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11703.092 E(kin)=2554.473 temperature=177.981 | | Etotal =-14257.565 grad(E)=21.631 E(BOND)=1177.235 E(ANGL)=802.546 | | E(DIHE)=2257.716 E(IMPR)=213.205 E(VDW )=922.282 E(ELEC)=-19668.163 | | E(HARM)=0.000 E(CDIH)=12.343 E(NCS )=0.000 E(NOE )=25.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.206 E(kin)=19.963 temperature=1.391 | | Etotal =97.494 grad(E)=0.345 E(BOND)=38.190 E(ANGL)=24.408 | | E(DIHE)=3.588 E(IMPR)=10.726 E(VDW )=32.062 E(ELEC)=109.191 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11984.778 E(kin)=2544.319 temperature=177.274 | | Etotal =-14529.097 grad(E)=20.800 E(BOND)=1125.617 E(ANGL)=747.351 | | E(DIHE)=2245.627 E(IMPR)=212.227 E(VDW )=1060.838 E(ELEC)=-19958.531 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=28.287 | | 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)=-11912.974 E(kin)=2527.420 temperature=176.096 | | Etotal =-14440.394 grad(E)=21.273 E(BOND)=1153.971 E(ANGL)=766.155 | | E(DIHE)=2256.518 E(IMPR)=203.049 E(VDW )=1020.127 E(ELEC)=-19877.485 | | E(HARM)=0.000 E(CDIH)=12.188 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.997 E(kin)=13.855 temperature=0.965 | | Etotal =38.149 grad(E)=0.170 E(BOND)=38.123 E(ANGL)=17.454 | | E(DIHE)=4.399 E(IMPR)=9.191 E(VDW )=47.340 E(ELEC)=85.361 | | E(HARM)=0.000 E(CDIH)=2.044 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)=-11808.033 E(kin)=2540.946 temperature=177.039 | | Etotal =-14348.980 grad(E)=21.452 E(BOND)=1165.603 E(ANGL)=784.351 | | E(DIHE)=2257.117 E(IMPR)=208.127 E(VDW )=971.204 E(ELEC)=-19772.824 | | E(HARM)=0.000 E(CDIH)=12.266 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.488 E(kin)=21.868 temperature=1.524 | | Etotal =117.630 grad(E)=0.326 E(BOND)=39.890 E(ANGL)=27.951 | | E(DIHE)=4.059 E(IMPR)=11.205 E(VDW )=63.466 E(ELEC)=143.382 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=2.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11981.700 E(kin)=2510.872 temperature=174.943 | | Etotal =-14492.572 grad(E)=21.296 E(BOND)=1150.089 E(ANGL)=792.045 | | E(DIHE)=2251.039 E(IMPR)=201.814 E(VDW )=1018.962 E(ELEC)=-19936.559 | | E(HARM)=0.000 E(CDIH)=10.144 E(NCS )=0.000 E(NOE )=19.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11981.134 E(kin)=2510.866 temperature=174.943 | | Etotal =-14492.000 grad(E)=21.148 E(BOND)=1149.666 E(ANGL)=767.384 | | E(DIHE)=2253.501 E(IMPR)=201.665 E(VDW )=1040.247 E(ELEC)=-19941.947 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=25.716 | | 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)=8.695 E(kin)=18.083 temperature=1.260 | | Etotal =18.646 grad(E)=0.168 E(BOND)=38.173 E(ANGL)=12.086 | | E(DIHE)=4.323 E(IMPR)=6.703 E(VDW )=10.819 E(ELEC)=35.464 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=3.546 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11865.734 E(kin)=2530.920 temperature=176.340 | | Etotal =-14396.653 grad(E)=21.351 E(BOND)=1160.291 E(ANGL)=778.695 | | E(DIHE)=2255.912 E(IMPR)=205.973 E(VDW )=994.219 E(ELEC)=-19829.198 | | E(HARM)=0.000 E(CDIH)=12.099 E(NCS )=0.000 E(NOE )=25.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.296 E(kin)=25.077 temperature=1.747 | | Etotal =117.839 grad(E)=0.318 E(BOND)=40.037 E(ANGL)=25.170 | | E(DIHE)=4.485 E(IMPR)=10.390 E(VDW )=61.511 E(ELEC)=143.112 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11987.790 E(kin)=2515.351 temperature=175.255 | | Etotal =-14503.141 grad(E)=20.828 E(BOND)=1126.120 E(ANGL)=777.106 | | E(DIHE)=2249.464 E(IMPR)=218.783 E(VDW )=1101.493 E(ELEC)=-20006.194 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=21.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11997.987 E(kin)=2512.076 temperature=175.027 | | Etotal =-14510.062 grad(E)=21.080 E(BOND)=1146.762 E(ANGL)=770.734 | | E(DIHE)=2251.796 E(IMPR)=208.863 E(VDW )=1045.546 E(ELEC)=-19970.500 | | E(HARM)=0.000 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=24.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.385 E(kin)=16.640 temperature=1.159 | | Etotal =17.139 grad(E)=0.181 E(BOND)=36.680 E(ANGL)=12.304 | | E(DIHE)=3.592 E(IMPR)=6.802 E(VDW )=28.666 E(ELEC)=46.012 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11898.797 E(kin)=2526.209 temperature=176.012 | | Etotal =-14425.005 grad(E)=21.283 E(BOND)=1156.908 E(ANGL)=776.705 | | E(DIHE)=2254.883 E(IMPR)=206.696 E(VDW )=1007.051 E(ELEC)=-19864.524 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=25.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.706 E(kin)=24.647 temperature=1.717 | | Etotal =113.576 grad(E)=0.312 E(BOND)=39.660 E(ANGL)=22.910 | | E(DIHE)=4.636 E(IMPR)=9.700 E(VDW )=59.474 E(ELEC)=140.120 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=2.690 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.01809 -0.00659 0.03324 ang. mom. [amu A/ps] : 64510.97080-128541.07303 -43611.05790 kin. ener. [Kcal/mol] : 0.42456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12335.812 E(kin)=2139.689 temperature=149.081 | | Etotal =-14475.501 grad(E)=20.958 E(BOND)=1116.304 E(ANGL)=807.866 | | E(DIHE)=2249.464 E(IMPR)=225.480 E(VDW )=1101.493 E(ELEC)=-20006.194 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=21.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12759.813 E(kin)=2178.281 temperature=151.770 | | Etotal =-14938.093 grad(E)=19.581 E(BOND)=1037.340 E(ANGL)=692.550 | | E(DIHE)=2258.390 E(IMPR)=184.061 E(VDW )=1128.848 E(ELEC)=-20264.766 | | E(HARM)=0.000 E(CDIH)=9.780 E(NCS )=0.000 E(NOE )=15.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12582.033 E(kin)=2205.234 temperature=153.648 | | Etotal =-14787.266 grad(E)=19.962 E(BOND)=1090.025 E(ANGL)=724.934 | | E(DIHE)=2263.275 E(IMPR)=190.500 E(VDW )=1075.588 E(ELEC)=-20166.038 | | E(HARM)=0.000 E(CDIH)=11.717 E(NCS )=0.000 E(NOE )=22.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.488 E(kin)=25.914 temperature=1.806 | | Etotal =125.145 grad(E)=0.332 E(BOND)=31.429 E(ANGL)=30.386 | | E(DIHE)=5.056 E(IMPR)=9.370 E(VDW )=25.022 E(ELEC)=79.059 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=1.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12816.039 E(kin)=2171.516 temperature=151.299 | | Etotal =-14987.554 grad(E)=19.473 E(BOND)=1035.670 E(ANGL)=681.316 | | E(DIHE)=2252.913 E(IMPR)=186.798 E(VDW )=1112.898 E(ELEC)=-20294.405 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=27.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12780.994 E(kin)=2159.612 temperature=150.470 | | Etotal =-14940.607 grad(E)=19.563 E(BOND)=1066.143 E(ANGL)=687.635 | | E(DIHE)=2255.360 E(IMPR)=178.360 E(VDW )=1134.060 E(ELEC)=-20297.305 | | E(HARM)=0.000 E(CDIH)=11.526 E(NCS )=0.000 E(NOE )=23.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.579 E(kin)=15.249 temperature=1.062 | | Etotal =21.943 grad(E)=0.154 E(BOND)=28.696 E(ANGL)=14.260 | | E(DIHE)=2.992 E(IMPR)=7.796 E(VDW )=14.240 E(ELEC)=25.738 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=4.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12681.513 E(kin)=2182.423 temperature=152.059 | | Etotal =-14863.937 grad(E)=19.763 E(BOND)=1078.084 E(ANGL)=706.284 | | E(DIHE)=2259.318 E(IMPR)=184.430 E(VDW )=1104.824 E(ELEC)=-20231.671 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=23.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.832 E(kin)=31.183 temperature=2.173 | | Etotal =118.109 grad(E)=0.327 E(BOND)=32.376 E(ANGL)=30.185 | | E(DIHE)=5.737 E(IMPR)=10.542 E(VDW )=35.626 E(ELEC)=88.115 | | E(HARM)=0.000 E(CDIH)=1.857 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 634681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12817.070 E(kin)=2167.714 temperature=151.034 | | Etotal =-14984.784 grad(E)=19.277 E(BOND)=1015.406 E(ANGL)=674.693 | | E(DIHE)=2248.773 E(IMPR)=184.726 E(VDW )=1084.981 E(ELEC)=-20225.909 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=21.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12825.273 E(kin)=2152.702 temperature=149.988 | | Etotal =-14977.976 grad(E)=19.463 E(BOND)=1062.720 E(ANGL)=683.799 | | E(DIHE)=2254.370 E(IMPR)=180.542 E(VDW )=1090.019 E(ELEC)=-20283.199 | | E(HARM)=0.000 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=23.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.289 E(kin)=11.825 temperature=0.824 | | Etotal =14.357 grad(E)=0.129 E(BOND)=31.520 E(ANGL)=11.396 | | E(DIHE)=4.626 E(IMPR)=5.936 E(VDW )=13.257 E(ELEC)=38.131 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12729.433 E(kin)=2172.516 temperature=151.369 | | Etotal =-14901.950 grad(E)=19.663 E(BOND)=1072.963 E(ANGL)=698.789 | | E(DIHE)=2257.669 E(IMPR)=183.134 E(VDW )=1099.889 E(ELEC)=-20248.847 | | E(HARM)=0.000 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=23.401 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.878 E(kin)=29.852 temperature=2.080 | | Etotal =110.718 grad(E)=0.311 E(BOND)=32.900 E(ANGL)=27.624 | | E(DIHE)=5.875 E(IMPR)=9.444 E(VDW )=30.878 E(ELEC)=79.062 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=3.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12830.861 E(kin)=2148.691 temperature=149.709 | | Etotal =-14979.552 grad(E)=19.586 E(BOND)=1022.351 E(ANGL)=698.874 | | E(DIHE)=2249.384 E(IMPR)=194.839 E(VDW )=1123.847 E(ELEC)=-20295.750 | | E(HARM)=0.000 E(CDIH)=8.202 E(NCS )=0.000 E(NOE )=18.702 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12825.822 E(kin)=2154.403 temperature=150.107 | | Etotal =-14980.224 grad(E)=19.482 E(BOND)=1061.025 E(ANGL)=685.311 | | E(DIHE)=2251.061 E(IMPR)=187.567 E(VDW )=1087.092 E(ELEC)=-20283.688 | | E(HARM)=0.000 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=21.752 | | 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)=9.881 E(kin)=15.074 temperature=1.050 | | Etotal =16.605 grad(E)=0.110 E(BOND)=31.848 E(ANGL)=16.752 | | E(DIHE)=3.267 E(IMPR)=7.155 E(VDW )=23.584 E(ELEC)=35.407 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12753.530 E(kin)=2167.988 temperature=151.053 | | Etotal =-14921.518 grad(E)=19.618 E(BOND)=1069.978 E(ANGL)=695.420 | | E(DIHE)=2256.017 E(IMPR)=184.242 E(VDW )=1096.690 E(ELEC)=-20257.558 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=22.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.511 E(kin)=28.048 temperature=1.954 | | Etotal =102.037 grad(E)=0.286 E(BOND)=33.047 E(ANGL)=26.010 | | E(DIHE)=6.062 E(IMPR)=9.131 E(VDW )=29.746 E(ELEC)=72.313 | | E(HARM)=0.000 E(CDIH)=1.965 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00702 -0.00237 0.00979 ang. mom. [amu A/ps] : 40187.28160 79140.96842 9753.70996 kin. ener. [Kcal/mol] : 0.04336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13127.159 E(kin)=1818.253 temperature=126.686 | | Etotal =-14945.412 grad(E)=19.799 E(BOND)=1022.351 E(ANGL)=727.485 | | E(DIHE)=2249.384 E(IMPR)=200.368 E(VDW )=1123.847 E(ELEC)=-20295.750 | | E(HARM)=0.000 E(CDIH)=8.202 E(NCS )=0.000 E(NOE )=18.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13543.516 E(kin)=1831.324 temperature=127.596 | | Etotal =-15374.840 grad(E)=18.140 E(BOND)=967.361 E(ANGL)=586.315 | | E(DIHE)=2240.390 E(IMPR)=161.486 E(VDW )=1135.795 E(ELEC)=-20505.001 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=27.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13392.815 E(kin)=1844.757 temperature=128.532 | | Etotal =-15237.571 grad(E)=18.584 E(BOND)=1007.614 E(ANGL)=636.401 | | E(DIHE)=2244.938 E(IMPR)=178.379 E(VDW )=1133.848 E(ELEC)=-20472.209 | | E(HARM)=0.000 E(CDIH)=9.335 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.216 E(kin)=28.254 temperature=1.969 | | Etotal =104.861 grad(E)=0.336 E(BOND)=32.146 E(ANGL)=27.315 | | E(DIHE)=5.698 E(IMPR)=7.045 E(VDW )=9.835 E(ELEC)=62.696 | | E(HARM)=0.000 E(CDIH)=1.539 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 | ------------------------------------------------------------------------------- NBONDS: found 637322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13633.812 E(kin)=1796.021 temperature=125.137 | | Etotal =-15429.833 grad(E)=18.241 E(BOND)=966.903 E(ANGL)=596.557 | | E(DIHE)=2253.310 E(IMPR)=167.233 E(VDW )=1230.823 E(ELEC)=-20678.062 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=26.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13599.918 E(kin)=1804.727 temperature=125.743 | | Etotal =-15404.645 grad(E)=18.081 E(BOND)=988.249 E(ANGL)=604.825 | | E(DIHE)=2251.050 E(IMPR)=165.918 E(VDW )=1182.993 E(ELEC)=-20632.592 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=25.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.765 E(kin)=14.256 temperature=0.993 | | Etotal =17.920 grad(E)=0.139 E(BOND)=20.782 E(ANGL)=9.177 | | E(DIHE)=5.634 E(IMPR)=5.243 E(VDW )=34.791 E(ELEC)=54.314 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=1.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13496.366 E(kin)=1824.742 temperature=127.138 | | Etotal =-15321.108 grad(E)=18.333 E(BOND)=997.932 E(ANGL)=620.613 | | E(DIHE)=2247.994 E(IMPR)=172.148 E(VDW )=1158.421 E(ELEC)=-20552.400 | | E(HARM)=0.000 E(CDIH)=9.510 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.741 E(kin)=30.022 temperature=2.092 | | Etotal =112.414 grad(E)=0.360 E(BOND)=28.747 E(ANGL)=25.776 | | E(DIHE)=6.438 E(IMPR)=8.797 E(VDW )=35.459 E(ELEC)=99.353 | | E(HARM)=0.000 E(CDIH)=1.590 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 | ------------------------------------------------------------------------------- NBONDS: found 638350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13647.131 E(kin)=1813.431 temperature=126.350 | | Etotal =-15460.561 grad(E)=17.689 E(BOND)=962.715 E(ANGL)=609.573 | | E(DIHE)=2255.843 E(IMPR)=159.048 E(VDW )=1263.910 E(ELEC)=-20744.173 | | E(HARM)=0.000 E(CDIH)=11.557 E(NCS )=0.000 E(NOE )=20.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13648.416 E(kin)=1795.400 temperature=125.093 | | Etotal =-15443.816 grad(E)=17.949 E(BOND)=979.034 E(ANGL)=611.215 | | E(DIHE)=2254.372 E(IMPR)=162.677 E(VDW )=1245.181 E(ELEC)=-20729.655 | | E(HARM)=0.000 E(CDIH)=10.668 E(NCS )=0.000 E(NOE )=22.691 | | 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)=6.393 E(kin)=10.240 temperature=0.713 | | Etotal =10.996 grad(E)=0.167 E(BOND)=22.262 E(ANGL)=10.306 | | E(DIHE)=3.269 E(IMPR)=6.060 E(VDW )=29.305 E(ELEC)=31.504 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=2.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13547.050 E(kin)=1814.961 temperature=126.456 | | Etotal =-15362.011 grad(E)=18.205 E(BOND)=991.632 E(ANGL)=617.480 | | E(DIHE)=2250.120 E(IMPR)=168.991 E(VDW )=1187.341 E(ELEC)=-20611.485 | | E(HARM)=0.000 E(CDIH)=9.896 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.415 E(kin)=28.761 temperature=2.004 | | Etotal =108.678 grad(E)=0.358 E(BOND)=28.204 E(ANGL)=22.315 | | E(DIHE)=6.343 E(IMPR)=9.152 E(VDW )=52.889 E(ELEC)=117.871 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=2.085 | | 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 639563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13640.220 E(kin)=1795.491 temperature=125.100 | | Etotal =-15435.712 grad(E)=17.964 E(BOND)=994.728 E(ANGL)=600.900 | | E(DIHE)=2246.824 E(IMPR)=173.553 E(VDW )=1308.781 E(ELEC)=-20793.787 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=20.570 | | 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)=-13646.466 E(kin)=1793.104 temperature=124.933 | | Etotal =-15439.571 grad(E)=17.963 E(BOND)=985.198 E(ANGL)=609.781 | | E(DIHE)=2257.894 E(IMPR)=163.119 E(VDW )=1272.224 E(ELEC)=-20762.462 | | E(HARM)=0.000 E(CDIH)=11.193 E(NCS )=0.000 E(NOE )=23.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.830 E(kin)=10.951 temperature=0.763 | | Etotal =10.989 grad(E)=0.145 E(BOND)=17.913 E(ANGL)=9.961 | | E(DIHE)=5.049 E(IMPR)=6.959 E(VDW )=12.748 E(ELEC)=21.239 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=3.623 | | 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)=-13571.904 E(kin)=1809.497 temperature=126.075 | | Etotal =-15381.401 grad(E)=18.144 E(BOND)=990.024 E(ANGL)=615.556 | | E(DIHE)=2252.064 E(IMPR)=167.523 E(VDW )=1208.562 E(ELEC)=-20649.229 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=23.881 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.315 E(kin)=27.202 temperature=1.895 | | Etotal =100.081 grad(E)=0.335 E(BOND)=26.164 E(ANGL)=20.234 | | E(DIHE)=6.919 E(IMPR)=9.022 E(VDW )=59.072 E(ELEC)=121.684 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00290 0.00169 -0.00722 ang. mom. [amu A/ps] : -33464.14021 -33798.11746 -39046.10735 kin. ener. [Kcal/mol] : 0.01823 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13971.148 E(kin)=1443.427 temperature=100.570 | | Etotal =-15414.575 grad(E)=18.084 E(BOND)=994.728 E(ANGL)=622.037 | | E(DIHE)=2246.824 E(IMPR)=173.553 E(VDW )=1308.781 E(ELEC)=-20793.787 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=20.570 | | 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 640759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14370.785 E(kin)=1471.490 temperature=102.525 | | Etotal =-15842.275 grad(E)=16.024 E(BOND)=893.183 E(ANGL)=529.597 | | E(DIHE)=2260.757 E(IMPR)=157.195 E(VDW )=1263.977 E(ELEC)=-20981.680 | | E(HARM)=0.000 E(CDIH)=11.944 E(NCS )=0.000 E(NOE )=22.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14213.953 E(kin)=1484.055 temperature=103.401 | | Etotal =-15698.008 grad(E)=16.656 E(BOND)=918.816 E(ANGL)=554.533 | | E(DIHE)=2257.788 E(IMPR)=158.281 E(VDW )=1261.660 E(ELEC)=-20884.448 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=24.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.145 E(kin)=24.248 temperature=1.689 | | Etotal =105.508 grad(E)=0.395 E(BOND)=20.888 E(ANGL)=19.804 | | E(DIHE)=6.092 E(IMPR)=6.247 E(VDW )=15.185 E(ELEC)=64.543 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=1.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14436.306 E(kin)=1434.038 temperature=99.916 | | Etotal =-15870.344 grad(E)=15.990 E(BOND)=895.752 E(ANGL)=528.489 | | E(DIHE)=2241.080 E(IMPR)=150.105 E(VDW )=1310.780 E(ELEC)=-21026.931 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=21.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14414.883 E(kin)=1442.437 temperature=100.501 | | Etotal =-15857.320 grad(E)=16.117 E(BOND)=895.737 E(ANGL)=532.030 | | E(DIHE)=2247.331 E(IMPR)=153.974 E(VDW )=1288.072 E(ELEC)=-21008.619 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=23.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.455 E(kin)=11.773 temperature=0.820 | | Etotal =16.790 grad(E)=0.150 E(BOND)=13.677 E(ANGL)=9.272 | | E(DIHE)=7.222 E(IMPR)=5.438 E(VDW )=9.557 E(ELEC)=16.964 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=2.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14314.418 E(kin)=1463.246 temperature=101.951 | | Etotal =-15777.664 grad(E)=16.387 E(BOND)=907.277 E(ANGL)=543.281 | | E(DIHE)=2252.560 E(IMPR)=156.128 E(VDW )=1274.866 E(ELEC)=-20946.534 | | E(HARM)=0.000 E(CDIH)=10.879 E(NCS )=0.000 E(NOE )=23.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.061 E(kin)=28.219 temperature=1.966 | | Etotal =109.782 grad(E)=0.402 E(BOND)=21.091 E(ANGL)=19.123 | | E(DIHE)=8.483 E(IMPR)=6.240 E(VDW )=18.313 E(ELEC)=77.983 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=2.005 | | 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 641690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14426.341 E(kin)=1436.335 temperature=100.076 | | Etotal =-15862.676 grad(E)=16.074 E(BOND)=890.262 E(ANGL)=519.273 | | E(DIHE)=2247.734 E(IMPR)=149.275 E(VDW )=1321.034 E(ELEC)=-21022.752 | | E(HARM)=0.000 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=24.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14442.044 E(kin)=1434.108 temperature=99.920 | | Etotal =-15876.152 grad(E)=16.032 E(BOND)=896.548 E(ANGL)=529.482 | | E(DIHE)=2242.832 E(IMPR)=147.795 E(VDW )=1336.724 E(ELEC)=-21062.139 | | E(HARM)=0.000 E(CDIH)=9.533 E(NCS )=0.000 E(NOE )=23.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.323 E(kin)=9.897 temperature=0.690 | | Etotal =13.116 grad(E)=0.089 E(BOND)=9.631 E(ANGL)=8.506 | | E(DIHE)=2.880 E(IMPR)=4.384 E(VDW )=7.464 E(ELEC)=20.564 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=0.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14356.960 E(kin)=1453.533 temperature=101.274 | | Etotal =-15810.493 grad(E)=16.268 E(BOND)=903.701 E(ANGL)=538.682 | | E(DIHE)=2249.317 E(IMPR)=153.350 E(VDW )=1295.485 E(ELEC)=-20985.069 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=23.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.283 E(kin)=27.426 temperature=1.911 | | Etotal =101.230 grad(E)=0.372 E(BOND)=18.790 E(ANGL)=17.613 | | E(DIHE)=8.472 E(IMPR)=6.913 E(VDW )=33.052 E(ELEC)=84.647 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=1.742 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14413.673 E(kin)=1434.760 temperature=99.966 | | Etotal =-15848.433 grad(E)=16.175 E(BOND)=880.754 E(ANGL)=553.433 | | E(DIHE)=2246.296 E(IMPR)=145.220 E(VDW )=1291.479 E(ELEC)=-20996.281 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=21.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14419.981 E(kin)=1433.810 temperature=99.900 | | Etotal =-15853.792 grad(E)=16.061 E(BOND)=896.685 E(ANGL)=532.599 | | E(DIHE)=2246.263 E(IMPR)=151.263 E(VDW )=1295.076 E(ELEC)=-21009.017 | | E(HARM)=0.000 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=24.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.786 E(kin)=9.940 temperature=0.693 | | Etotal =11.865 grad(E)=0.114 E(BOND)=12.579 E(ANGL)=10.971 | | E(DIHE)=1.606 E(IMPR)=6.455 E(VDW )=12.186 E(ELEC)=20.965 | | E(HARM)=0.000 E(CDIH)=1.671 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14372.715 E(kin)=1448.602 temperature=100.930 | | Etotal =-15821.318 grad(E)=16.217 E(BOND)=901.947 E(ANGL)=537.161 | | E(DIHE)=2248.553 E(IMPR)=152.828 E(VDW )=1295.383 E(ELEC)=-20991.056 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=23.935 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.106 E(kin)=25.725 temperature=1.792 | | Etotal =89.846 grad(E)=0.339 E(BOND)=17.708 E(ANGL)=16.422 | | E(DIHE)=7.498 E(IMPR)=6.862 E(VDW )=29.266 E(ELEC)=74.775 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=2.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.01571 -0.00829 0.00296 ang. mom. [amu A/ps] : 2278.76744 -3378.57923 -18860.80643 kin. ener. [Kcal/mol] : 0.09327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14790.422 E(kin)=1058.012 temperature=73.716 | | Etotal =-15848.433 grad(E)=16.175 E(BOND)=880.754 E(ANGL)=553.433 | | E(DIHE)=2246.296 E(IMPR)=145.220 E(VDW )=1291.479 E(ELEC)=-20996.281 | | E(HARM)=0.000 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=21.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15164.876 E(kin)=1095.979 temperature=76.362 | | Etotal =-16260.855 grad(E)=14.225 E(BOND)=798.725 E(ANGL)=444.461 | | E(DIHE)=2245.384 E(IMPR)=129.154 E(VDW )=1358.897 E(ELEC)=-21271.915 | | E(HARM)=0.000 E(CDIH)=9.934 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15019.848 E(kin)=1122.683 temperature=78.222 | | Etotal =-16142.531 grad(E)=14.587 E(BOND)=832.234 E(ANGL)=468.762 | | E(DIHE)=2242.176 E(IMPR)=132.770 E(VDW )=1311.474 E(ELEC)=-21161.663 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=23.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.947 E(kin)=25.440 temperature=1.773 | | Etotal =99.256 grad(E)=0.430 E(BOND)=19.983 E(ANGL)=24.802 | | E(DIHE)=2.325 E(IMPR)=5.008 E(VDW )=33.632 E(ELEC)=97.512 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=1.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15227.413 E(kin)=1080.734 temperature=75.299 | | Etotal =-16308.147 grad(E)=13.834 E(BOND)=800.085 E(ANGL)=431.313 | | E(DIHE)=2237.853 E(IMPR)=130.145 E(VDW )=1377.800 E(ELEC)=-21315.091 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=21.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15199.105 E(kin)=1083.234 temperature=75.474 | | Etotal =-16282.339 grad(E)=14.058 E(BOND)=815.950 E(ANGL)=453.855 | | E(DIHE)=2240.094 E(IMPR)=127.405 E(VDW )=1377.299 E(ELEC)=-21328.329 | | E(HARM)=0.000 E(CDIH)=9.251 E(NCS )=0.000 E(NOE )=22.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.770 E(kin)=11.826 temperature=0.824 | | Etotal =20.660 grad(E)=0.211 E(BOND)=12.719 E(ANGL)=14.113 | | E(DIHE)=3.615 E(IMPR)=3.329 E(VDW )=12.517 E(ELEC)=26.619 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=0.980 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15109.477 E(kin)=1102.958 temperature=76.848 | | Etotal =-16212.435 grad(E)=14.323 E(BOND)=824.092 E(ANGL)=461.309 | | E(DIHE)=2241.135 E(IMPR)=130.087 E(VDW )=1344.387 E(ELEC)=-21244.996 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=22.593 | | 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)=122.119 E(kin)=27.975 temperature=1.949 | | Etotal =100.129 grad(E)=0.430 E(BOND)=18.624 E(ANGL)=21.511 | | E(DIHE)=3.212 E(IMPR)=5.027 E(VDW )=41.559 E(ELEC)=109.786 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=1.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15209.122 E(kin)=1081.149 temperature=75.328 | | Etotal =-16290.271 grad(E)=13.869 E(BOND)=812.723 E(ANGL)=448.945 | | E(DIHE)=2253.289 E(IMPR)=124.520 E(VDW )=1385.797 E(ELEC)=-21347.091 | | E(HARM)=0.000 E(CDIH)=11.239 E(NCS )=0.000 E(NOE )=20.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15222.634 E(kin)=1074.330 temperature=74.853 | | Etotal =-16296.964 grad(E)=13.967 E(BOND)=811.243 E(ANGL)=450.433 | | E(DIHE)=2242.775 E(IMPR)=130.278 E(VDW )=1376.535 E(ELEC)=-21339.737 | | E(HARM)=0.000 E(CDIH)=9.842 E(NCS )=0.000 E(NOE )=21.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.637 E(kin)=8.811 temperature=0.614 | | Etotal =10.982 grad(E)=0.121 E(BOND)=13.040 E(ANGL)=11.720 | | E(DIHE)=5.258 E(IMPR)=4.160 E(VDW )=4.267 E(ELEC)=20.373 | | E(HARM)=0.000 E(CDIH)=1.023 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15147.196 E(kin)=1093.416 temperature=76.183 | | Etotal =-16240.611 grad(E)=14.204 E(BOND)=819.809 E(ANGL)=457.684 | | E(DIHE)=2241.682 E(IMPR)=130.151 E(VDW )=1355.103 E(ELEC)=-21276.576 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=22.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.129 E(kin)=27.014 temperature=1.882 | | Etotal =91.169 grad(E)=0.395 E(BOND)=18.017 E(ANGL)=19.508 | | E(DIHE)=4.086 E(IMPR)=4.757 E(VDW )=37.244 E(ELEC)=100.838 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=1.683 | | 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 644915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15171.984 E(kin)=1084.075 temperature=75.532 | | Etotal =-16256.059 grad(E)=14.245 E(BOND)=824.511 E(ANGL)=463.540 | | E(DIHE)=2241.909 E(IMPR)=133.265 E(VDW )=1358.408 E(ELEC)=-21304.768 | | E(HARM)=0.000 E(CDIH)=8.300 E(NCS )=0.000 E(NOE )=18.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15186.399 E(kin)=1072.420 temperature=74.720 | | Etotal =-16258.819 grad(E)=14.073 E(BOND)=813.080 E(ANGL)=449.812 | | E(DIHE)=2249.200 E(IMPR)=131.648 E(VDW )=1357.133 E(ELEC)=-21290.869 | | E(HARM)=0.000 E(CDIH)=10.563 E(NCS )=0.000 E(NOE )=20.614 | | 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)=11.802 E(kin)=8.889 temperature=0.619 | | Etotal =12.408 grad(E)=0.122 E(BOND)=14.539 E(ANGL)=10.542 | | E(DIHE)=4.436 E(IMPR)=3.686 E(VDW )=13.737 E(ELEC)=30.499 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=1.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15156.997 E(kin)=1088.167 temperature=75.817 | | Etotal =-16245.163 grad(E)=14.172 E(BOND)=818.127 E(ANGL)=455.716 | | E(DIHE)=2243.561 E(IMPR)=130.525 E(VDW )=1355.610 E(ELEC)=-21280.150 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=21.867 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.607 E(kin)=25.489 temperature=1.776 | | Etotal =79.590 grad(E)=0.352 E(BOND)=17.458 E(ANGL)=18.023 | | E(DIHE)=5.295 E(IMPR)=4.559 E(VDW )=32.990 E(ELEC)=88.865 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=1.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00362 0.00142 0.00428 ang. mom. [amu A/ps] : -33060.74870 25308.19867 33873.39978 kin. ener. [Kcal/mol] : 0.00963 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15539.635 E(kin)=716.424 temperature=49.916 | | Etotal =-16256.059 grad(E)=14.245 E(BOND)=824.511 E(ANGL)=463.540 | | E(DIHE)=2241.909 E(IMPR)=133.265 E(VDW )=1358.408 E(ELEC)=-21304.768 | | E(HARM)=0.000 E(CDIH)=8.300 E(NCS )=0.000 E(NOE )=18.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15926.964 E(kin)=732.431 temperature=51.032 | | Etotal =-16659.395 grad(E)=11.546 E(BOND)=736.213 E(ANGL)=382.700 | | E(DIHE)=2243.441 E(IMPR)=108.681 E(VDW )=1401.928 E(ELEC)=-21563.699 | | E(HARM)=0.000 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=22.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15785.367 E(kin)=764.697 temperature=53.280 | | Etotal =-16550.064 grad(E)=12.020 E(BOND)=742.349 E(ANGL)=389.655 | | E(DIHE)=2242.167 E(IMPR)=115.145 E(VDW )=1351.133 E(ELEC)=-21420.702 | | E(HARM)=0.000 E(CDIH)=9.814 E(NCS )=0.000 E(NOE )=20.376 | | 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)=116.290 E(kin)=26.327 temperature=1.834 | | Etotal =95.313 grad(E)=0.543 E(BOND)=16.161 E(ANGL)=19.751 | | E(DIHE)=2.000 E(IMPR)=4.393 E(VDW )=20.371 E(ELEC)=79.234 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=0.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15979.070 E(kin)=718.226 temperature=50.042 | | Etotal =-16697.296 grad(E)=11.172 E(BOND)=717.378 E(ANGL)=359.495 | | E(DIHE)=2234.176 E(IMPR)=105.859 E(VDW )=1414.747 E(ELEC)=-21558.784 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=21.721 | | 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)=-15960.225 E(kin)=723.463 temperature=50.407 | | Etotal =-16683.688 grad(E)=11.364 E(BOND)=725.520 E(ANGL)=373.763 | | E(DIHE)=2236.409 E(IMPR)=108.671 E(VDW )=1423.557 E(ELEC)=-21581.582 | | E(HARM)=0.000 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=21.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.669 E(kin)=8.462 temperature=0.590 | | Etotal =12.671 grad(E)=0.222 E(BOND)=11.947 E(ANGL)=12.233 | | E(DIHE)=3.181 E(IMPR)=2.672 E(VDW )=10.671 E(ELEC)=18.829 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15872.796 E(kin)=744.080 temperature=51.843 | | Etotal =-16616.876 grad(E)=11.692 E(BOND)=733.934 E(ANGL)=381.709 | | E(DIHE)=2239.288 E(IMPR)=111.908 E(VDW )=1387.345 E(ELEC)=-21501.142 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=20.839 | | 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)=120.356 E(kin)=28.415 temperature=1.980 | | Etotal =95.323 grad(E)=0.529 E(BOND)=16.515 E(ANGL)=18.249 | | E(DIHE)=3.918 E(IMPR)=4.868 E(VDW )=39.696 E(ELEC)=98.929 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=1.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15986.577 E(kin)=724.949 temperature=50.510 | | Etotal =-16711.526 grad(E)=11.161 E(BOND)=712.127 E(ANGL)=352.517 | | E(DIHE)=2235.434 E(IMPR)=106.920 E(VDW )=1384.948 E(ELEC)=-21530.624 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=18.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15984.125 E(kin)=718.649 temperature=50.071 | | Etotal =-16702.774 grad(E)=11.281 E(BOND)=724.302 E(ANGL)=370.913 | | E(DIHE)=2233.890 E(IMPR)=105.832 E(VDW )=1398.991 E(ELEC)=-21565.950 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=21.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.215 E(kin)=5.865 temperature=0.409 | | Etotal =7.095 grad(E)=0.161 E(BOND)=10.913 E(ANGL)=10.014 | | E(DIHE)=1.601 E(IMPR)=2.326 E(VDW )=8.440 E(ELEC)=18.764 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=1.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15909.906 E(kin)=735.603 temperature=51.253 | | Etotal =-16645.509 grad(E)=11.555 E(BOND)=730.724 E(ANGL)=378.110 | | E(DIHE)=2237.489 E(IMPR)=109.882 E(VDW )=1391.227 E(ELEC)=-21522.745 | | E(HARM)=0.000 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=21.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.433 E(kin)=26.334 temperature=1.835 | | Etotal =87.830 grad(E)=0.482 E(BOND)=15.561 E(ANGL)=16.773 | | E(DIHE)=4.191 E(IMPR)=5.080 E(VDW )=33.232 E(ELEC)=87.036 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=1.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15954.048 E(kin)=708.794 temperature=49.385 | | Etotal =-16662.842 grad(E)=11.576 E(BOND)=722.944 E(ANGL)=383.659 | | E(DIHE)=2233.397 E(IMPR)=113.947 E(VDW )=1373.942 E(ELEC)=-21519.750 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=21.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15969.723 E(kin)=713.536 temperature=49.715 | | Etotal =-16683.259 grad(E)=11.335 E(BOND)=724.448 E(ANGL)=370.759 | | E(DIHE)=2233.184 E(IMPR)=105.459 E(VDW )=1365.382 E(ELEC)=-21512.923 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=22.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.276 E(kin)=4.889 temperature=0.341 | | Etotal =11.838 grad(E)=0.106 E(BOND)=8.913 E(ANGL)=9.232 | | E(DIHE)=0.965 E(IMPR)=2.770 E(VDW )=10.780 E(ELEC)=23.734 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=1.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15924.860 E(kin)=730.086 temperature=50.868 | | Etotal =-16654.946 grad(E)=11.500 E(BOND)=729.155 E(ANGL)=376.272 | | E(DIHE)=2236.412 E(IMPR)=108.777 E(VDW )=1384.766 E(ELEC)=-21520.289 | | E(HARM)=0.000 E(CDIH)=8.683 E(NCS )=0.000 E(NOE )=21.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.078 E(kin)=24.847 temperature=1.731 | | Etotal =78.024 grad(E)=0.432 E(BOND)=14.452 E(ANGL)=15.571 | | E(DIHE)=4.108 E(IMPR)=4.994 E(VDW )=31.346 E(ELEC)=76.422 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=1.521 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : -0.00348 -0.00531 -0.00842 ang. mom. [amu A/ps] : 31598.26602 35033.15214 -7925.87480 kin. ener. [Kcal/mol] : 0.03203 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16306.805 E(kin)=356.037 temperature=24.807 | | Etotal =-16662.842 grad(E)=11.576 E(BOND)=722.944 E(ANGL)=383.659 | | E(DIHE)=2233.397 E(IMPR)=113.947 E(VDW )=1373.942 E(ELEC)=-21519.750 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=21.545 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16694.057 E(kin)=377.889 temperature=26.329 | | Etotal =-17071.946 grad(E)=8.051 E(BOND)=646.801 E(ANGL)=292.225 | | E(DIHE)=2233.123 E(IMPR)=87.166 E(VDW )=1410.255 E(ELEC)=-21769.125 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=20.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16554.846 E(kin)=406.085 temperature=28.294 | | Etotal =-16960.931 grad(E)=8.802 E(BOND)=653.293 E(ANGL)=311.669 | | E(DIHE)=2231.919 E(IMPR)=92.935 E(VDW )=1361.250 E(ELEC)=-21641.054 | | E(HARM)=0.000 E(CDIH)=7.592 E(NCS )=0.000 E(NOE )=21.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.497 E(kin)=26.777 temperature=1.866 | | Etotal =96.732 grad(E)=0.704 E(BOND)=14.445 E(ANGL)=17.502 | | E(DIHE)=1.025 E(IMPR)=4.378 E(VDW )=22.510 E(ELEC)=75.850 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=1.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16747.809 E(kin)=359.419 temperature=25.042 | | Etotal =-17107.229 grad(E)=7.743 E(BOND)=648.414 E(ANGL)=284.553 | | E(DIHE)=2233.198 E(IMPR)=89.986 E(VDW )=1479.426 E(ELEC)=-21870.383 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=20.173 | | 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)=-16729.052 E(kin)=364.870 temperature=25.422 | | Etotal =-17093.922 grad(E)=7.915 E(BOND)=639.785 E(ANGL)=289.295 | | E(DIHE)=2231.692 E(IMPR)=87.903 E(VDW )=1458.985 E(ELEC)=-21830.282 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=21.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.562 E(kin)=7.200 temperature=0.502 | | Etotal =13.437 grad(E)=0.269 E(BOND)=7.784 E(ANGL)=4.979 | | E(DIHE)=0.933 E(IMPR)=1.819 E(VDW )=17.333 E(ELEC)=27.413 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=0.956 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16641.949 E(kin)=385.477 temperature=26.858 | | Etotal =-17027.427 grad(E)=8.359 E(BOND)=646.539 E(ANGL)=300.482 | | E(DIHE)=2231.806 E(IMPR)=90.419 E(VDW )=1410.117 E(ELEC)=-21735.668 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=21.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.300 E(kin)=28.445 temperature=1.982 | | Etotal =95.867 grad(E)=0.693 E(BOND)=13.425 E(ANGL)=17.050 | | E(DIHE)=0.987 E(IMPR)=4.192 E(VDW )=52.836 E(ELEC)=110.472 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.113 | | 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 649260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16754.403 E(kin)=367.536 temperature=25.608 | | Etotal =-17121.938 grad(E)=7.472 E(BOND)=641.809 E(ANGL)=292.081 | | E(DIHE)=2235.620 E(IMPR)=84.478 E(VDW )=1450.327 E(ELEC)=-21854.378 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=20.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16751.907 E(kin)=359.733 temperature=25.064 | | Etotal =-17111.640 grad(E)=7.791 E(BOND)=638.874 E(ANGL)=290.200 | | E(DIHE)=2232.849 E(IMPR)=87.327 E(VDW )=1463.898 E(ELEC)=-21853.081 | | E(HARM)=0.000 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=20.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.117 E(kin)=4.835 temperature=0.337 | | Etotal =5.190 grad(E)=0.180 E(BOND)=5.944 E(ANGL)=5.411 | | E(DIHE)=1.288 E(IMPR)=1.925 E(VDW )=6.816 E(ELEC)=5.994 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=0.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16678.602 E(kin)=376.896 temperature=26.260 | | Etotal =-17055.498 grad(E)=8.169 E(BOND)=643.984 E(ANGL)=297.054 | | E(DIHE)=2232.153 E(IMPR)=89.388 E(VDW )=1428.044 E(ELEC)=-21774.805 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=20.990 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.792 E(kin)=26.353 temperature=1.836 | | Etotal =87.818 grad(E)=0.635 E(BOND)=12.041 E(ANGL)=15.068 | | E(DIHE)=1.202 E(IMPR)=3.882 E(VDW )=50.193 E(ELEC)=105.885 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16724.532 E(kin)=347.190 temperature=24.190 | | Etotal =-17071.721 grad(E)=8.129 E(BOND)=651.426 E(ANGL)=291.081 | | E(DIHE)=2233.194 E(IMPR)=91.017 E(VDW )=1445.696 E(ELEC)=-21813.593 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=20.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16740.484 E(kin)=354.952 temperature=24.731 | | Etotal =-17095.435 grad(E)=7.853 E(BOND)=640.937 E(ANGL)=292.025 | | E(DIHE)=2234.443 E(IMPR)=87.959 E(VDW )=1438.729 E(ELEC)=-21818.183 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=19.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.380 E(kin)=3.738 temperature=0.260 | | Etotal =10.442 grad(E)=0.105 E(BOND)=5.291 E(ANGL)=2.733 | | E(DIHE)=1.997 E(IMPR)=1.856 E(VDW )=4.727 E(ELEC)=11.693 | | E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=1.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16694.072 E(kin)=371.410 temperature=25.878 | | Etotal =-17065.482 grad(E)=8.090 E(BOND)=643.222 E(ANGL)=295.797 | | E(DIHE)=2232.726 E(IMPR)=89.031 E(VDW )=1430.715 E(ELEC)=-21785.650 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=20.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.564 E(kin)=24.792 temperature=1.727 | | Etotal =78.168 grad(E)=0.569 E(BOND)=10.839 E(ANGL)=13.300 | | E(DIHE)=1.750 E(IMPR)=3.542 E(VDW )=43.778 E(ELEC)=93.785 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=1.195 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36858 -13.64634 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14445 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.721 grad(E)=8.129 E(BOND)=651.426 E(ANGL)=291.081 | | E(DIHE)=2233.194 E(IMPR)=91.017 E(VDW )=1445.696 E(ELEC)=-21813.593 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=20.507 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17079.695 grad(E)=7.821 E(BOND)=647.865 E(ANGL)=287.905 | | E(DIHE)=2233.156 E(IMPR)=90.071 E(VDW )=1445.517 E(ELEC)=-21813.623 | | E(HARM)=0.000 E(CDIH)=8.913 E(NCS )=0.000 E(NOE )=20.501 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17137.524 grad(E)=5.396 E(BOND)=620.599 E(ANGL)=265.435 | | E(DIHE)=2232.863 E(IMPR)=84.418 E(VDW )=1444.005 E(ELEC)=-21813.896 | | E(HARM)=0.000 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17178.413 grad(E)=5.110 E(BOND)=593.191 E(ANGL)=252.761 | | E(DIHE)=2232.515 E(IMPR)=87.267 E(VDW )=1441.711 E(ELEC)=-21814.417 | | E(HARM)=0.000 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=20.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17188.291 grad(E)=7.958 E(BOND)=574.540 E(ANGL)=251.515 | | E(DIHE)=2231.630 E(IMPR)=101.127 E(VDW )=1439.487 E(ELEC)=-21814.834 | | E(HARM)=0.000 E(CDIH)=8.057 E(NCS )=0.000 E(NOE )=20.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17202.288 grad(E)=3.932 E(BOND)=580.033 E(ANGL)=250.940 | | E(DIHE)=2231.983 E(IMPR)=80.643 E(VDW )=1440.397 E(ELEC)=-21814.648 | | E(HARM)=0.000 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=20.255 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17224.651 grad(E)=2.530 E(BOND)=569.405 E(ANGL)=245.106 | | E(DIHE)=2231.637 E(IMPR)=76.721 E(VDW )=1439.323 E(ELEC)=-21815.109 | | E(HARM)=0.000 E(CDIH)=8.116 E(NCS )=0.000 E(NOE )=20.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17236.149 grad(E)=2.573 E(BOND)=564.276 E(ANGL)=241.157 | | E(DIHE)=2231.251 E(IMPR)=76.694 E(VDW )=1438.035 E(ELEC)=-21815.767 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=20.012 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17246.619 grad(E)=3.676 E(BOND)=559.932 E(ANGL)=237.448 | | E(DIHE)=2231.051 E(IMPR)=78.563 E(VDW )=1436.165 E(ELEC)=-21817.635 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=19.827 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17247.496 grad(E)=2.822 E(BOND)=560.309 E(ANGL)=237.869 | | E(DIHE)=2231.076 E(IMPR)=76.008 E(VDW )=1436.551 E(ELEC)=-21817.228 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=19.865 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17258.033 grad(E)=2.999 E(BOND)=557.380 E(ANGL)=235.182 | | E(DIHE)=2231.005 E(IMPR)=76.209 E(VDW )=1434.446 E(ELEC)=-21819.929 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=19.724 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17258.087 grad(E)=2.793 E(BOND)=557.429 E(ANGL)=235.278 | | E(DIHE)=2231.007 E(IMPR)=75.682 E(VDW )=1434.579 E(ELEC)=-21819.749 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=19.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.555 grad(E)=1.950 E(BOND)=555.638 E(ANGL)=233.098 | | E(DIHE)=2230.787 E(IMPR)=73.161 E(VDW )=1432.224 E(ELEC)=-21823.979 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=19.625 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17272.866 grad(E)=2.511 E(BOND)=556.032 E(ANGL)=232.933 | | E(DIHE)=2230.728 E(IMPR)=74.430 E(VDW )=1431.315 E(ELEC)=-21825.762 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=19.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17281.484 grad(E)=3.170 E(BOND)=556.655 E(ANGL)=231.979 | | E(DIHE)=2230.298 E(IMPR)=76.930 E(VDW )=1428.547 E(ELEC)=-21833.293 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=19.475 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17282.207 grad(E)=2.420 E(BOND)=556.056 E(ANGL)=231.904 | | E(DIHE)=2230.383 E(IMPR)=74.607 E(VDW )=1429.105 E(ELEC)=-21831.662 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=19.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17294.037 grad(E)=1.842 E(BOND)=556.640 E(ANGL)=230.457 | | E(DIHE)=2230.446 E(IMPR)=72.402 E(VDW )=1427.126 E(ELEC)=-21838.461 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=19.372 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17295.835 grad(E)=2.540 E(BOND)=558.358 E(ANGL)=230.519 | | E(DIHE)=2230.519 E(IMPR)=73.581 E(VDW )=1426.149 E(ELEC)=-21842.317 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=19.311 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17309.153 grad(E)=2.822 E(BOND)=559.895 E(ANGL)=230.103 | | E(DIHE)=2230.334 E(IMPR)=74.055 E(VDW )=1423.771 E(ELEC)=-21854.508 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=19.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17309.160 grad(E)=2.759 E(BOND)=559.799 E(ANGL)=230.059 | | E(DIHE)=2230.336 E(IMPR)=73.873 E(VDW )=1423.813 E(ELEC)=-21854.239 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=19.117 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17316.211 grad(E)=3.776 E(BOND)=562.391 E(ANGL)=230.253 | | E(DIHE)=2230.043 E(IMPR)=78.371 E(VDW )=1421.661 E(ELEC)=-21866.063 | | E(HARM)=0.000 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=18.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17318.220 grad(E)=2.411 E(BOND)=560.723 E(ANGL)=229.760 | | E(DIHE)=2230.120 E(IMPR)=74.088 E(VDW )=1422.238 E(ELEC)=-21862.291 | | E(HARM)=0.000 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=19.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17327.129 grad(E)=1.488 E(BOND)=561.164 E(ANGL)=228.786 | | E(DIHE)=2229.918 E(IMPR)=72.422 E(VDW )=1420.973 E(ELEC)=-21867.557 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=19.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17327.934 grad(E)=1.849 E(BOND)=562.210 E(ANGL)=228.793 | | E(DIHE)=2229.850 E(IMPR)=73.150 E(VDW )=1420.552 E(ELEC)=-21869.676 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=19.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17332.520 grad(E)=2.403 E(BOND)=562.044 E(ANGL)=227.892 | | E(DIHE)=2229.747 E(IMPR)=73.575 E(VDW )=1419.671 E(ELEC)=-21872.750 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=19.085 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17332.705 grad(E)=1.984 E(BOND)=561.907 E(ANGL)=227.940 | | E(DIHE)=2229.760 E(IMPR)=72.853 E(VDW )=1419.799 E(ELEC)=-21872.246 | | E(HARM)=0.000 E(CDIH)=8.206 E(NCS )=0.000 E(NOE )=19.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17338.552 grad(E)=1.449 E(BOND)=561.177 E(ANGL)=227.112 | | E(DIHE)=2229.771 E(IMPR)=71.586 E(VDW )=1419.002 E(ELEC)=-21874.576 | | E(HARM)=0.000 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=19.148 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17338.866 grad(E)=1.780 E(BOND)=561.297 E(ANGL)=227.066 | | E(DIHE)=2229.779 E(IMPR)=72.031 E(VDW )=1418.805 E(ELEC)=-21875.252 | | E(HARM)=0.000 E(CDIH)=8.238 E(NCS )=0.000 E(NOE )=19.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17345.939 grad(E)=1.318 E(BOND)=559.789 E(ANGL)=226.732 | | E(DIHE)=2229.869 E(IMPR)=70.884 E(VDW )=1417.796 E(ELEC)=-21878.443 | | E(HARM)=0.000 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=19.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17347.507 grad(E)=1.879 E(BOND)=559.694 E(ANGL)=227.209 | | E(DIHE)=2229.968 E(IMPR)=71.745 E(VDW )=1417.194 E(ELEC)=-21880.802 | | E(HARM)=0.000 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=19.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17352.907 grad(E)=2.541 E(BOND)=558.869 E(ANGL)=228.268 | | E(DIHE)=2229.754 E(IMPR)=73.085 E(VDW )=1416.371 E(ELEC)=-21886.790 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=19.488 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17353.792 grad(E)=1.774 E(BOND)=558.543 E(ANGL)=227.678 | | E(DIHE)=2229.799 E(IMPR)=71.311 E(VDW )=1416.525 E(ELEC)=-21885.161 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=19.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17358.172 grad(E)=1.749 E(BOND)=557.779 E(ANGL)=227.546 | | E(DIHE)=2229.505 E(IMPR)=71.457 E(VDW )=1416.484 E(ELEC)=-21888.538 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17358.392 grad(E)=1.399 E(BOND)=557.676 E(ANGL)=227.442 | | E(DIHE)=2229.553 E(IMPR)=70.828 E(VDW )=1416.468 E(ELEC)=-21887.934 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.264 grad(E)=1.100 E(BOND)=556.737 E(ANGL)=226.440 | | E(DIHE)=2229.497 E(IMPR)=70.445 E(VDW )=1416.675 E(ELEC)=-21889.713 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=19.531 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17362.822 grad(E)=1.521 E(BOND)=556.629 E(ANGL)=226.159 | | E(DIHE)=2229.480 E(IMPR)=71.063 E(VDW )=1416.828 E(ELEC)=-21890.689 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=19.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17366.181 grad(E)=2.383 E(BOND)=556.238 E(ANGL)=224.817 | | E(DIHE)=2229.453 E(IMPR)=72.672 E(VDW )=1417.621 E(ELEC)=-21894.777 | | E(HARM)=0.000 E(CDIH)=8.206 E(NCS )=0.000 E(NOE )=19.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17366.390 grad(E)=1.896 E(BOND)=556.188 E(ANGL)=224.991 | | E(DIHE)=2229.455 E(IMPR)=71.738 E(VDW )=1417.448 E(ELEC)=-21893.983 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=19.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17371.469 grad(E)=1.131 E(BOND)=556.432 E(ANGL)=224.344 | | E(DIHE)=2229.398 E(IMPR)=70.524 E(VDW )=1418.273 E(ELEC)=-21898.229 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=19.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17372.579 grad(E)=1.381 E(BOND)=557.406 E(ANGL)=224.400 | | E(DIHE)=2229.379 E(IMPR)=70.769 E(VDW )=1418.983 E(ELEC)=-21901.335 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=19.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.119 grad(E)=1.170 E(BOND)=557.623 E(ANGL)=224.446 | | E(DIHE)=2229.397 E(IMPR)=70.424 E(VDW )=1419.742 E(ELEC)=-21906.492 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=19.672 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17377.896 grad(E)=1.689 E(BOND)=558.400 E(ANGL)=224.872 | | E(DIHE)=2229.431 E(IMPR)=71.072 E(VDW )=1420.287 E(ELEC)=-21909.671 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=19.689 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17379.812 grad(E)=2.579 E(BOND)=560.408 E(ANGL)=225.438 | | E(DIHE)=2229.656 E(IMPR)=72.452 E(VDW )=1421.835 E(ELEC)=-21917.305 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=19.674 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17381.139 grad(E)=1.428 E(BOND)=559.289 E(ANGL)=225.008 | | E(DIHE)=2229.561 E(IMPR)=70.455 E(VDW )=1421.183 E(ELEC)=-21914.335 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=19.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17384.540 grad(E)=0.969 E(BOND)=559.326 E(ANGL)=224.067 | | E(DIHE)=2229.539 E(IMPR)=69.842 E(VDW )=1421.955 E(ELEC)=-21916.982 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=19.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17385.494 grad(E)=1.317 E(BOND)=560.020 E(ANGL)=223.647 | | E(DIHE)=2229.543 E(IMPR)=70.142 E(VDW )=1422.704 E(ELEC)=-21919.300 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=19.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17388.534 grad(E)=1.633 E(BOND)=561.047 E(ANGL)=222.522 | | E(DIHE)=2229.428 E(IMPR)=70.404 E(VDW )=1424.292 E(ELEC)=-21923.910 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=19.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.635 grad(E)=1.371 E(BOND)=560.768 E(ANGL)=222.617 | | E(DIHE)=2229.438 E(IMPR)=70.027 E(VDW )=1424.036 E(ELEC)=-21923.213 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=19.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17391.097 grad(E)=1.548 E(BOND)=561.631 E(ANGL)=222.169 | | E(DIHE)=2229.523 E(IMPR)=70.519 E(VDW )=1425.469 E(ELEC)=-21927.946 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=19.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17391.218 grad(E)=1.250 E(BOND)=561.372 E(ANGL)=222.170 | | E(DIHE)=2229.503 E(IMPR)=70.081 E(VDW )=1425.202 E(ELEC)=-21927.108 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=19.556 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17393.774 grad(E)=1.124 E(BOND)=561.401 E(ANGL)=222.154 | | E(DIHE)=2229.539 E(IMPR)=69.965 E(VDW )=1426.135 E(ELEC)=-21930.416 | | E(HARM)=0.000 E(CDIH)=7.922 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17393.873 grad(E)=1.361 E(BOND)=561.515 E(ANGL)=222.222 | | E(DIHE)=2229.553 E(IMPR)=70.249 E(VDW )=1426.371 E(ELEC)=-21931.208 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=19.521 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17396.543 grad(E)=1.267 E(BOND)=561.133 E(ANGL)=222.271 | | E(DIHE)=2229.637 E(IMPR)=69.966 E(VDW )=1427.656 E(ELEC)=-21934.551 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=19.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17396.543 grad(E)=1.274 E(BOND)=561.134 E(ANGL)=222.273 | | E(DIHE)=2229.637 E(IMPR)=69.974 E(VDW )=1427.664 E(ELEC)=-21934.569 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=19.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17399.665 grad(E)=0.825 E(BOND)=560.069 E(ANGL)=221.805 | | E(DIHE)=2229.800 E(IMPR)=69.261 E(VDW )=1428.896 E(ELEC)=-21936.837 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=19.390 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17400.052 grad(E)=1.062 E(BOND)=559.909 E(ANGL)=221.801 | | E(DIHE)=2229.897 E(IMPR)=69.404 E(VDW )=1429.549 E(ELEC)=-21937.961 | | E(HARM)=0.000 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=19.358 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17402.285 grad(E)=1.283 E(BOND)=558.858 E(ANGL)=221.523 | | E(DIHE)=2229.883 E(IMPR)=69.782 E(VDW )=1430.762 E(ELEC)=-21940.354 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=19.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17402.299 grad(E)=1.186 E(BOND)=558.885 E(ANGL)=221.515 | | E(DIHE)=2229.883 E(IMPR)=69.660 E(VDW )=1430.667 E(ELEC)=-21940.176 | | E(HARM)=0.000 E(CDIH)=7.940 E(NCS )=0.000 E(NOE )=19.326 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.036 grad(E)=1.175 E(BOND)=558.730 E(ANGL)=221.528 | | E(DIHE)=2229.869 E(IMPR)=69.589 E(VDW )=1431.904 E(ELEC)=-21942.867 | | E(HARM)=0.000 E(CDIH)=7.911 E(NCS )=0.000 E(NOE )=19.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17404.130 grad(E)=0.930 E(BOND)=558.668 E(ANGL)=221.457 | | E(DIHE)=2229.869 E(IMPR)=69.359 E(VDW )=1431.666 E(ELEC)=-21942.369 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=19.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17405.843 grad(E)=0.716 E(BOND)=558.680 E(ANGL)=221.367 | | E(DIHE)=2229.876 E(IMPR)=69.319 E(VDW )=1432.235 E(ELEC)=-21944.518 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=19.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17406.513 grad(E)=1.101 E(BOND)=559.075 E(ANGL)=221.527 | | E(DIHE)=2229.898 E(IMPR)=69.830 E(VDW )=1432.913 E(ELEC)=-21946.942 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=19.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17407.600 grad(E)=1.853 E(BOND)=559.789 E(ANGL)=221.955 | | E(DIHE)=2229.787 E(IMPR)=70.939 E(VDW )=1434.310 E(ELEC)=-21951.560 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=19.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17408.057 grad(E)=1.137 E(BOND)=559.425 E(ANGL)=221.717 | | E(DIHE)=2229.823 E(IMPR)=69.934 E(VDW )=1433.802 E(ELEC)=-21949.935 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=19.190 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.160 grad(E)=0.754 E(BOND)=559.516 E(ANGL)=221.579 | | E(DIHE)=2229.724 E(IMPR)=69.668 E(VDW )=1434.849 E(ELEC)=-21952.642 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=19.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17410.479 grad(E)=0.992 E(BOND)=559.822 E(ANGL)=221.649 | | E(DIHE)=2229.676 E(IMPR)=69.945 E(VDW )=1435.473 E(ELEC)=-21954.180 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=19.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17412.189 grad(E)=1.167 E(BOND)=560.134 E(ANGL)=221.547 | | E(DIHE)=2229.530 E(IMPR)=70.079 E(VDW )=1436.975 E(ELEC)=-21957.501 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=19.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17412.197 grad(E)=1.087 E(BOND)=560.088 E(ANGL)=221.537 | | E(DIHE)=2229.539 E(IMPR)=69.993 E(VDW )=1436.871 E(ELEC)=-21957.279 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=19.105 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.733 grad(E)=1.056 E(BOND)=560.709 E(ANGL)=222.032 | | E(DIHE)=2229.300 E(IMPR)=69.759 E(VDW )=1438.361 E(ELEC)=-21960.889 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=19.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17413.750 grad(E)=0.949 E(BOND)=560.615 E(ANGL)=221.964 | | E(DIHE)=2229.322 E(IMPR)=69.676 E(VDW )=1438.214 E(ELEC)=-21960.543 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=19.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17415.457 grad(E)=0.662 E(BOND)=561.049 E(ANGL)=222.233 | | E(DIHE)=2229.144 E(IMPR)=69.204 E(VDW )=1439.244 E(ELEC)=-21963.361 | | E(HARM)=0.000 E(CDIH)=7.920 E(NCS )=0.000 E(NOE )=19.111 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17415.855 grad(E)=0.918 E(BOND)=561.642 E(ANGL)=222.615 | | E(DIHE)=2229.019 E(IMPR)=69.270 E(VDW )=1440.067 E(ELEC)=-21965.527 | | E(HARM)=0.000 E(CDIH)=7.940 E(NCS )=0.000 E(NOE )=19.119 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17417.687 grad(E)=1.082 E(BOND)=562.108 E(ANGL)=222.662 | | E(DIHE)=2228.851 E(IMPR)=69.223 E(VDW )=1441.936 E(ELEC)=-21969.555 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=19.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17417.695 grad(E)=1.012 E(BOND)=562.049 E(ANGL)=222.639 | | E(DIHE)=2228.861 E(IMPR)=69.158 E(VDW )=1441.815 E(ELEC)=-21969.303 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=19.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.106 grad(E)=1.147 E(BOND)=561.795 E(ANGL)=222.260 | | E(DIHE)=2228.975 E(IMPR)=69.306 E(VDW )=1443.692 E(ELEC)=-21972.168 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=19.195 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17419.187 grad(E)=0.910 E(BOND)=561.778 E(ANGL)=222.286 | | E(DIHE)=2228.951 E(IMPR)=69.054 E(VDW )=1443.329 E(ELEC)=-21971.627 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=19.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.689 grad(E)=0.808 E(BOND)=560.880 E(ANGL)=221.858 | | E(DIHE)=2229.093 E(IMPR)=68.950 E(VDW )=1444.562 E(ELEC)=-21973.006 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=19.193 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17420.786 grad(E)=1.030 E(BOND)=560.676 E(ANGL)=221.780 | | E(DIHE)=2229.142 E(IMPR)=69.141 E(VDW )=1444.977 E(ELEC)=-21973.455 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=19.195 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.874 grad(E)=1.192 E(BOND)=559.964 E(ANGL)=221.676 | | E(DIHE)=2229.198 E(IMPR)=69.245 E(VDW )=1446.690 E(ELEC)=-21975.561 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=19.179 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17421.998 grad(E)=0.868 E(BOND)=560.072 E(ANGL)=221.660 | | E(DIHE)=2229.182 E(IMPR)=68.950 E(VDW )=1446.267 E(ELEC)=-21975.052 | | E(HARM)=0.000 E(CDIH)=7.741 E(NCS )=0.000 E(NOE )=19.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.251 grad(E)=0.582 E(BOND)=559.921 E(ANGL)=221.639 | | E(DIHE)=2229.120 E(IMPR)=68.671 E(VDW )=1447.173 E(ELEC)=-21976.701 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=19.158 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17423.579 grad(E)=0.783 E(BOND)=559.999 E(ANGL)=221.761 | | E(DIHE)=2229.074 E(IMPR)=68.777 E(VDW )=1447.951 E(ELEC)=-21978.075 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=19.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17424.786 grad(E)=0.937 E(BOND)=560.161 E(ANGL)=221.689 | | E(DIHE)=2229.049 E(IMPR)=68.922 E(VDW )=1449.337 E(ELEC)=-21980.835 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=19.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17424.791 grad(E)=0.882 E(BOND)=560.136 E(ANGL)=221.683 | | E(DIHE)=2229.050 E(IMPR)=68.868 E(VDW )=1449.256 E(ELEC)=-21980.675 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=19.109 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.842 grad(E)=0.943 E(BOND)=560.233 E(ANGL)=221.441 | | E(DIHE)=2229.038 E(IMPR)=68.874 E(VDW )=1450.687 E(ELEC)=-21982.976 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=19.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.861 grad(E)=0.827 E(BOND)=560.195 E(ANGL)=221.452 | | E(DIHE)=2229.038 E(IMPR)=68.781 E(VDW )=1450.517 E(ELEC)=-21982.707 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=19.084 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.142 grad(E)=0.583 E(BOND)=560.075 E(ANGL)=221.068 | | E(DIHE)=2228.967 E(IMPR)=68.460 E(VDW )=1451.640 E(ELEC)=-21984.246 | | E(HARM)=0.000 E(CDIH)=7.837 E(NCS )=0.000 E(NOE )=19.058 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17427.336 grad(E)=0.783 E(BOND)=560.146 E(ANGL)=220.944 | | E(DIHE)=2228.934 E(IMPR)=68.547 E(VDW )=1452.297 E(ELEC)=-21985.120 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=19.045 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17428.744 grad(E)=0.820 E(BOND)=560.420 E(ANGL)=220.802 | | E(DIHE)=2228.880 E(IMPR)=68.430 E(VDW )=1453.750 E(ELEC)=-21988.000 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=19.013 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.750 grad(E)=0.874 E(BOND)=560.463 E(ANGL)=220.808 | | E(DIHE)=2228.877 E(IMPR)=68.469 E(VDW )=1453.852 E(ELEC)=-21988.196 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=19.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17429.582 grad(E)=1.146 E(BOND)=561.222 E(ANGL)=221.031 | | E(DIHE)=2228.837 E(IMPR)=68.892 E(VDW )=1455.466 E(ELEC)=-21991.932 | | E(HARM)=0.000 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=18.996 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17429.751 grad(E)=0.771 E(BOND)=560.936 E(ANGL)=220.917 | | E(DIHE)=2228.846 E(IMPR)=68.484 E(VDW )=1454.987 E(ELEC)=-21990.845 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=19.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17430.799 grad(E)=0.630 E(BOND)=561.187 E(ANGL)=220.993 | | E(DIHE)=2228.805 E(IMPR)=68.458 E(VDW )=1455.921 E(ELEC)=-21992.967 | | E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=19.005 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17430.947 grad(E)=0.875 E(BOND)=561.442 E(ANGL)=221.106 | | E(DIHE)=2228.785 E(IMPR)=68.655 E(VDW )=1456.439 E(ELEC)=-21994.117 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=19.009 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.649 grad(E)=1.082 E(BOND)=561.919 E(ANGL)=221.159 | | E(DIHE)=2228.718 E(IMPR)=68.852 E(VDW )=1457.939 E(ELEC)=-21996.897 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=19.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17431.793 grad(E)=0.724 E(BOND)=561.722 E(ANGL)=221.108 | | E(DIHE)=2228.736 E(IMPR)=68.548 E(VDW )=1457.495 E(ELEC)=-21996.087 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=19.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.728 grad(E)=0.517 E(BOND)=561.533 E(ANGL)=220.779 | | E(DIHE)=2228.673 E(IMPR)=68.409 E(VDW )=1458.199 E(ELEC)=-21997.058 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=18.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.269 grad(E)=0.697 E(BOND)=561.560 E(ANGL)=220.510 | | E(DIHE)=2228.584 E(IMPR)=68.473 E(VDW )=1459.307 E(ELEC)=-21998.540 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=18.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-17434.610 grad(E)=0.935 E(BOND)=561.419 E(ANGL)=220.308 | | E(DIHE)=2228.456 E(IMPR)=68.679 E(VDW )=1461.006 E(ELEC)=-22001.205 | | E(HARM)=0.000 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=18.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.610 grad(E)=0.924 E(BOND)=561.416 E(ANGL)=220.307 | | E(DIHE)=2228.457 E(IMPR)=68.669 E(VDW )=1460.986 E(ELEC)=-22001.175 | | E(HARM)=0.000 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=18.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.444 grad(E)=1.055 E(BOND)=561.590 E(ANGL)=220.376 | | E(DIHE)=2228.490 E(IMPR)=68.772 E(VDW )=1462.765 E(ELEC)=-22004.033 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=18.827 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17435.583 grad(E)=0.722 E(BOND)=561.476 E(ANGL)=220.310 | | E(DIHE)=2228.479 E(IMPR)=68.502 E(VDW )=1462.269 E(ELEC)=-22003.251 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=18.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.467 grad(E)=0.504 E(BOND)=561.260 E(ANGL)=220.261 | | E(DIHE)=2228.543 E(IMPR)=68.330 E(VDW )=1463.081 E(ELEC)=-22004.553 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=18.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.758 grad(E)=0.700 E(BOND)=561.218 E(ANGL)=220.321 | | E(DIHE)=2228.613 E(IMPR)=68.429 E(VDW )=1463.901 E(ELEC)=-22005.838 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=18.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17437.520 grad(E)=0.993 E(BOND)=560.814 E(ANGL)=220.292 | | E(DIHE)=2228.623 E(IMPR)=68.513 E(VDW )=1465.430 E(ELEC)=-22007.845 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=18.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17437.600 grad(E)=0.741 E(BOND)=560.859 E(ANGL)=220.264 | | E(DIHE)=2228.619 E(IMPR)=68.328 E(VDW )=1465.064 E(ELEC)=-22007.372 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=18.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.357 grad(E)=0.777 E(BOND)=560.508 E(ANGL)=220.119 | | E(DIHE)=2228.570 E(IMPR)=68.349 E(VDW )=1466.226 E(ELEC)=-22008.803 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=18.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17438.365 grad(E)=0.703 E(BOND)=560.526 E(ANGL)=220.122 | | E(DIHE)=2228.574 E(IMPR)=68.298 E(VDW )=1466.118 E(ELEC)=-22008.673 | | E(HARM)=0.000 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=18.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17439.184 grad(E)=0.614 E(BOND)=560.432 E(ANGL)=220.036 | | E(DIHE)=2228.547 E(IMPR)=68.186 E(VDW )=1467.069 E(ELEC)=-22010.117 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=18.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17439.219 grad(E)=0.748 E(BOND)=560.448 E(ANGL)=220.039 | | E(DIHE)=2228.541 E(IMPR)=68.258 E(VDW )=1467.313 E(ELEC)=-22010.483 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=18.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.024 grad(E)=0.729 E(BOND)=560.797 E(ANGL)=220.001 | | E(DIHE)=2228.632 E(IMPR)=68.242 E(VDW )=1468.489 E(ELEC)=-22012.827 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=18.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17440.027 grad(E)=0.689 E(BOND)=560.769 E(ANGL)=219.998 | | E(DIHE)=2228.627 E(IMPR)=68.213 E(VDW )=1468.425 E(ELEC)=-22012.700 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=18.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.980 grad(E)=0.485 E(BOND)=561.142 E(ANGL)=219.859 | | E(DIHE)=2228.706 E(IMPR)=68.153 E(VDW )=1469.364 E(ELEC)=-22014.849 | | E(HARM)=0.000 E(CDIH)=7.849 E(NCS )=0.000 E(NOE )=18.796 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17441.133 grad(E)=0.658 E(BOND)=561.492 E(ANGL)=219.857 | | E(DIHE)=2228.757 E(IMPR)=68.294 E(VDW )=1469.932 E(ELEC)=-22016.120 | | E(HARM)=0.000 E(CDIH)=7.860 E(NCS )=0.000 E(NOE )=18.794 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17442.050 grad(E)=0.823 E(BOND)=561.865 E(ANGL)=219.879 | | E(DIHE)=2228.546 E(IMPR)=68.511 E(VDW )=1471.292 E(ELEC)=-22018.771 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=18.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17442.055 grad(E)=0.767 E(BOND)=561.825 E(ANGL)=219.866 | | E(DIHE)=2228.560 E(IMPR)=68.459 E(VDW )=1471.199 E(ELEC)=-22018.593 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=18.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17442.894 grad(E)=0.726 E(BOND)=561.970 E(ANGL)=219.698 | | E(DIHE)=2228.548 E(IMPR)=68.441 E(VDW )=1472.443 E(ELEC)=-22020.639 | | E(HARM)=0.000 E(CDIH)=7.766 E(NCS )=0.000 E(NOE )=18.879 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17442.901 grad(E)=0.663 E(BOND)=561.942 E(ANGL)=219.701 | | E(DIHE)=2228.548 E(IMPR)=68.397 E(VDW )=1472.339 E(ELEC)=-22020.472 | | E(HARM)=0.000 E(CDIH)=7.769 E(NCS )=0.000 E(NOE )=18.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.696 grad(E)=0.523 E(BOND)=561.921 E(ANGL)=219.526 | | E(DIHE)=2228.646 E(IMPR)=68.256 E(VDW )=1473.176 E(ELEC)=-22021.916 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=18.917 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17443.767 grad(E)=0.680 E(BOND)=561.975 E(ANGL)=219.493 | | E(DIHE)=2228.688 E(IMPR)=68.335 E(VDW )=1473.516 E(ELEC)=-22022.492 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=18.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17444.402 grad(E)=0.955 E(BOND)=562.235 E(ANGL)=219.426 | | E(DIHE)=2228.661 E(IMPR)=68.482 E(VDW )=1474.792 E(ELEC)=-22024.816 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=18.979 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17444.451 grad(E)=0.741 E(BOND)=562.144 E(ANGL)=219.418 | | E(DIHE)=2228.666 E(IMPR)=68.332 E(VDW )=1474.519 E(ELEC)=-22024.327 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=18.970 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.281 grad(E)=0.539 E(BOND)=562.285 E(ANGL)=219.380 | | E(DIHE)=2228.598 E(IMPR)=68.174 E(VDW )=1475.575 E(ELEC)=-22026.159 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=18.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.321 grad(E)=0.657 E(BOND)=562.364 E(ANGL)=219.399 | | E(DIHE)=2228.581 E(IMPR)=68.238 E(VDW )=1475.868 E(ELEC)=-22026.657 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=19.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.176 grad(E)=0.553 E(BOND)=562.203 E(ANGL)=219.289 | | E(DIHE)=2228.623 E(IMPR)=68.158 E(VDW )=1476.826 E(ELEC)=-22028.173 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=19.014 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17446.247 grad(E)=0.719 E(BOND)=562.211 E(ANGL)=219.293 | | E(DIHE)=2228.641 E(IMPR)=68.254 E(VDW )=1477.197 E(ELEC)=-22028.747 | | E(HARM)=0.000 E(CDIH)=7.885 E(NCS )=0.000 E(NOE )=19.019 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.657 grad(E)=1.036 E(BOND)=561.812 E(ANGL)=219.089 | | E(DIHE)=2228.664 E(IMPR)=68.704 E(VDW )=1478.421 E(ELEC)=-22030.217 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=19.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17446.842 grad(E)=0.616 E(BOND)=561.905 E(ANGL)=219.127 | | E(DIHE)=2228.654 E(IMPR)=68.308 E(VDW )=1477.977 E(ELEC)=-22029.694 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=19.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.501 grad(E)=0.411 E(BOND)=561.493 E(ANGL)=218.963 | | E(DIHE)=2228.568 E(IMPR)=68.226 E(VDW )=1478.574 E(ELEC)=-22030.163 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=19.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.719 grad(E)=0.543 E(BOND)=561.236 E(ANGL)=218.893 | | E(DIHE)=2228.488 E(IMPR)=68.311 E(VDW )=1479.177 E(ELEC)=-22030.624 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=18.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17448.436 grad(E)=0.608 E(BOND)=561.267 E(ANGL)=218.944 | | E(DIHE)=2228.414 E(IMPR)=68.299 E(VDW )=1480.092 E(ELEC)=-22032.147 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=18.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17448.440 grad(E)=0.652 E(BOND)=561.282 E(ANGL)=218.956 | | E(DIHE)=2228.409 E(IMPR)=68.324 E(VDW )=1480.162 E(ELEC)=-22032.261 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=18.944 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.025 grad(E)=0.687 E(BOND)=561.661 E(ANGL)=219.093 | | E(DIHE)=2228.298 E(IMPR)=68.380 E(VDW )=1481.146 E(ELEC)=-22034.226 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=18.891 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17449.046 grad(E)=0.569 E(BOND)=561.579 E(ANGL)=219.057 | | E(DIHE)=2228.315 E(IMPR)=68.299 E(VDW )=1480.989 E(ELEC)=-22033.916 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=18.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.676 grad(E)=0.469 E(BOND)=561.670 E(ANGL)=219.032 | | E(DIHE)=2228.220 E(IMPR)=68.321 E(VDW )=1481.603 E(ELEC)=-22035.127 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=18.867 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17449.788 grad(E)=0.672 E(BOND)=561.812 E(ANGL)=219.069 | | E(DIHE)=2228.161 E(IMPR)=68.469 E(VDW )=1481.997 E(ELEC)=-22035.890 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=18.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.171 grad(E)=0.951 E(BOND)=561.901 E(ANGL)=218.957 | | E(DIHE)=2228.085 E(IMPR)=68.797 E(VDW )=1483.077 E(ELEC)=-22037.484 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=18.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17450.288 grad(E)=0.605 E(BOND)=561.836 E(ANGL)=218.969 | | E(DIHE)=2228.109 E(IMPR)=68.517 E(VDW )=1482.723 E(ELEC)=-22036.968 | | E(HARM)=0.000 E(CDIH)=7.716 E(NCS )=0.000 E(NOE )=18.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.898 grad(E)=0.412 E(BOND)=561.687 E(ANGL)=218.754 | | E(DIHE)=2228.145 E(IMPR)=68.423 E(VDW )=1483.348 E(ELEC)=-22037.684 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=18.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17451.092 grad(E)=0.559 E(BOND)=561.668 E(ANGL)=218.627 | | E(DIHE)=2228.183 E(IMPR)=68.492 E(VDW )=1483.959 E(ELEC)=-22038.369 | | E(HARM)=0.000 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=18.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17451.621 grad(E)=0.780 E(BOND)=562.008 E(ANGL)=218.571 | | E(DIHE)=2228.303 E(IMPR)=68.586 E(VDW )=1484.822 E(ELEC)=-22040.191 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=18.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17451.648 grad(E)=0.634 E(BOND)=561.923 E(ANGL)=218.565 | | E(DIHE)=2228.281 E(IMPR)=68.492 E(VDW )=1484.665 E(ELEC)=-22039.866 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=18.689 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.211 grad(E)=0.534 E(BOND)=562.390 E(ANGL)=218.533 | | E(DIHE)=2228.317 E(IMPR)=68.452 E(VDW )=1485.325 E(ELEC)=-22041.511 | | E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=18.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17452.211 grad(E)=0.541 E(BOND)=562.399 E(ANGL)=218.534 | | E(DIHE)=2228.317 E(IMPR)=68.456 E(VDW )=1485.335 E(ELEC)=-22041.535 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=18.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.762 grad(E)=0.414 E(BOND)=562.550 E(ANGL)=218.440 | | E(DIHE)=2228.292 E(IMPR)=68.336 E(VDW )=1485.844 E(ELEC)=-22042.494 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=18.629 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17452.840 grad(E)=0.565 E(BOND)=562.690 E(ANGL)=218.424 | | E(DIHE)=2228.280 E(IMPR)=68.391 E(VDW )=1486.126 E(ELEC)=-22043.013 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=18.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17453.391 grad(E)=0.669 E(BOND)=562.556 E(ANGL)=218.218 | | E(DIHE)=2228.275 E(IMPR)=68.375 E(VDW )=1486.900 E(ELEC)=-22043.942 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=18.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17453.400 grad(E)=0.592 E(BOND)=562.555 E(ANGL)=218.230 | | E(DIHE)=2228.275 E(IMPR)=68.337 E(VDW )=1486.813 E(ELEC)=-22043.840 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=18.632 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.924 grad(E)=0.590 E(BOND)=562.283 E(ANGL)=218.050 | | E(DIHE)=2228.333 E(IMPR)=68.210 E(VDW )=1487.458 E(ELEC)=-22044.516 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=18.654 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17453.926 grad(E)=0.553 E(BOND)=562.293 E(ANGL)=218.057 | | E(DIHE)=2228.330 E(IMPR)=68.197 E(VDW )=1487.418 E(ELEC)=-22044.476 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=18.653 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.442 grad(E)=0.534 E(BOND)=562.150 E(ANGL)=218.012 | | E(DIHE)=2228.290 E(IMPR)=68.160 E(VDW )=1487.937 E(ELEC)=-22045.310 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=18.668 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.453 grad(E)=0.618 E(BOND)=562.145 E(ANGL)=218.016 | | E(DIHE)=2228.284 E(IMPR)=68.197 E(VDW )=1488.030 E(ELEC)=-22045.455 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=18.671 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17454.940 grad(E)=0.558 E(BOND)=562.121 E(ANGL)=218.124 | | E(DIHE)=2228.191 E(IMPR)=68.263 E(VDW )=1488.638 E(ELEC)=-22046.656 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=18.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.942 grad(E)=0.516 E(BOND)=562.115 E(ANGL)=218.111 | | E(DIHE)=2228.198 E(IMPR)=68.234 E(VDW )=1488.593 E(ELEC)=-22046.569 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=18.684 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17455.441 grad(E)=0.360 E(BOND)=561.949 E(ANGL)=218.192 | | E(DIHE)=2228.220 E(IMPR)=68.213 E(VDW )=1488.947 E(ELEC)=-22047.304 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=18.689 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17455.569 grad(E)=0.498 E(BOND)=561.909 E(ANGL)=218.314 | | E(DIHE)=2228.239 E(IMPR)=68.310 E(VDW )=1489.244 E(ELEC)=-22047.904 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=18.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17455.912 grad(E)=0.759 E(BOND)=561.669 E(ANGL)=218.416 | | E(DIHE)=2228.169 E(IMPR)=68.528 E(VDW )=1489.715 E(ELEC)=-22048.697 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=18.700 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17455.974 grad(E)=0.532 E(BOND)=561.704 E(ANGL)=218.365 | | E(DIHE)=2228.188 E(IMPR)=68.368 E(VDW )=1489.580 E(ELEC)=-22048.475 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=18.698 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.463 grad(E)=0.415 E(BOND)=561.517 E(ANGL)=218.267 | | E(DIHE)=2228.112 E(IMPR)=68.305 E(VDW )=1489.909 E(ELEC)=-22048.900 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=18.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17456.484 grad(E)=0.506 E(BOND)=561.495 E(ANGL)=218.261 | | E(DIHE)=2228.094 E(IMPR)=68.344 E(VDW )=1489.995 E(ELEC)=-22049.008 | | E(HARM)=0.000 E(CDIH)=7.624 E(NCS )=0.000 E(NOE )=18.712 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.002 grad(E)=0.431 E(BOND)=561.612 E(ANGL)=218.172 | | E(DIHE)=2228.046 E(IMPR)=68.309 E(VDW )=1490.345 E(ELEC)=-22049.872 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=18.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.016 grad(E)=0.502 E(BOND)=561.658 E(ANGL)=218.169 | | E(DIHE)=2228.038 E(IMPR)=68.346 E(VDW )=1490.414 E(ELEC)=-22050.036 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=18.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17457.346 grad(E)=0.772 E(BOND)=562.144 E(ANGL)=218.372 | | E(DIHE)=2227.991 E(IMPR)=68.519 E(VDW )=1490.751 E(ELEC)=-22051.536 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=18.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17457.398 grad(E)=0.550 E(BOND)=561.986 E(ANGL)=218.299 | | E(DIHE)=2228.003 E(IMPR)=68.382 E(VDW )=1490.658 E(ELEC)=-22051.134 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=18.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.884 grad(E)=0.380 E(BOND)=562.341 E(ANGL)=218.344 | | E(DIHE)=2228.021 E(IMPR)=68.302 E(VDW )=1490.876 E(ELEC)=-22052.187 | | E(HARM)=0.000 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=18.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17457.924 grad(E)=0.480 E(BOND)=562.515 E(ANGL)=218.387 | | E(DIHE)=2228.029 E(IMPR)=68.343 E(VDW )=1490.960 E(ELEC)=-22052.581 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=18.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17458.374 grad(E)=0.494 E(BOND)=562.671 E(ANGL)=218.215 | | E(DIHE)=2228.013 E(IMPR)=68.344 E(VDW )=1491.202 E(ELEC)=-22053.266 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=18.814 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17458.386 grad(E)=0.581 E(BOND)=562.720 E(ANGL)=218.195 | | E(DIHE)=2228.010 E(IMPR)=68.383 E(VDW )=1491.251 E(ELEC)=-22053.399 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=18.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17458.768 grad(E)=0.568 E(BOND)=562.762 E(ANGL)=218.032 | | E(DIHE)=2227.946 E(IMPR)=68.401 E(VDW )=1491.602 E(ELEC)=-22053.970 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=18.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17458.780 grad(E)=0.477 E(BOND)=562.742 E(ANGL)=218.047 | | E(DIHE)=2227.955 E(IMPR)=68.355 E(VDW )=1491.549 E(ELEC)=-22053.887 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=18.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.164 grad(E)=0.356 E(BOND)=562.564 E(ANGL)=217.996 | | E(DIHE)=2227.923 E(IMPR)=68.355 E(VDW )=1491.782 E(ELEC)=-22054.196 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=18.800 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17459.266 grad(E)=0.514 E(BOND)=562.480 E(ANGL)=217.993 | | E(DIHE)=2227.898 E(IMPR)=68.460 E(VDW )=1491.982 E(ELEC)=-22054.455 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=18.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17459.592 grad(E)=0.617 E(BOND)=562.456 E(ANGL)=218.305 | | E(DIHE)=2227.836 E(IMPR)=68.425 E(VDW )=1492.379 E(ELEC)=-22055.299 | | E(HARM)=0.000 E(CDIH)=7.551 E(NCS )=0.000 E(NOE )=18.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17459.631 grad(E)=0.452 E(BOND)=562.435 E(ANGL)=218.210 | | E(DIHE)=2227.851 E(IMPR)=68.361 E(VDW )=1492.279 E(ELEC)=-22055.091 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=18.765 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.045 grad(E)=0.334 E(BOND)=562.449 E(ANGL)=218.303 | | E(DIHE)=2227.829 E(IMPR)=68.274 E(VDW )=1492.487 E(ELEC)=-22055.709 | | E(HARM)=0.000 E(CDIH)=7.597 E(NCS )=0.000 E(NOE )=18.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17460.127 grad(E)=0.469 E(BOND)=562.522 E(ANGL)=218.405 | | E(DIHE)=2227.816 E(IMPR)=68.302 E(VDW )=1492.633 E(ELEC)=-22056.132 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=18.698 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17460.498 grad(E)=0.669 E(BOND)=562.430 E(ANGL)=218.396 | | E(DIHE)=2227.855 E(IMPR)=68.353 E(VDW )=1492.964 E(ELEC)=-22056.783 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=18.625 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17460.523 grad(E)=0.527 E(BOND)=562.426 E(ANGL)=218.384 | | E(DIHE)=2227.847 E(IMPR)=68.283 E(VDW )=1492.895 E(ELEC)=-22056.652 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=18.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.850 grad(E)=0.552 E(BOND)=562.183 E(ANGL)=218.270 | | E(DIHE)=2227.876 E(IMPR)=68.292 E(VDW )=1493.167 E(ELEC)=-22056.869 | | E(HARM)=0.000 E(CDIH)=7.637 E(NCS )=0.000 E(NOE )=18.594 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17460.860 grad(E)=0.464 E(BOND)=562.207 E(ANGL)=218.280 | | E(DIHE)=2227.871 E(IMPR)=68.254 E(VDW )=1493.126 E(ELEC)=-22056.837 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=18.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17461.214 grad(E)=0.345 E(BOND)=561.990 E(ANGL)=218.140 | | E(DIHE)=2227.848 E(IMPR)=68.239 E(VDW )=1493.296 E(ELEC)=-22056.937 | | E(HARM)=0.000 E(CDIH)=7.624 E(NCS )=0.000 E(NOE )=18.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17461.267 grad(E)=0.468 E(BOND)=561.908 E(ANGL)=218.086 | | E(DIHE)=2227.836 E(IMPR)=68.307 E(VDW )=1493.395 E(ELEC)=-22056.993 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=18.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17461.619 grad(E)=0.561 E(BOND)=561.995 E(ANGL)=218.036 | | E(DIHE)=2227.827 E(IMPR)=68.361 E(VDW )=1493.559 E(ELEC)=-22057.636 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=18.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17461.625 grad(E)=0.493 E(BOND)=561.973 E(ANGL)=218.035 | | E(DIHE)=2227.828 E(IMPR)=68.327 E(VDW )=1493.539 E(ELEC)=-22057.560 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=18.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17461.985 grad(E)=0.432 E(BOND)=562.296 E(ANGL)=218.016 | | E(DIHE)=2227.889 E(IMPR)=68.240 E(VDW )=1493.646 E(ELEC)=-22058.387 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=18.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17461.985 grad(E)=0.433 E(BOND)=562.298 E(ANGL)=218.016 | | E(DIHE)=2227.889 E(IMPR)=68.241 E(VDW )=1493.647 E(ELEC)=-22058.391 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=18.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17462.347 grad(E)=0.350 E(BOND)=562.533 E(ANGL)=217.926 | | E(DIHE)=2227.912 E(IMPR)=68.178 E(VDW )=1493.699 E(ELEC)=-22058.927 | | E(HARM)=0.000 E(CDIH)=7.716 E(NCS )=0.000 E(NOE )=18.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17462.393 grad(E)=0.475 E(BOND)=562.695 E(ANGL)=217.905 | | E(DIHE)=2227.925 E(IMPR)=68.210 E(VDW )=1493.729 E(ELEC)=-22059.198 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=18.627 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17462.674 grad(E)=0.582 E(BOND)=562.850 E(ANGL)=217.875 | | E(DIHE)=2227.916 E(IMPR)=68.108 E(VDW )=1493.732 E(ELEC)=-22059.471 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=18.673 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17462.705 grad(E)=0.435 E(BOND)=562.793 E(ANGL)=217.869 | | E(DIHE)=2227.918 E(IMPR)=68.072 E(VDW )=1493.730 E(ELEC)=-22059.407 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=18.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17463.072 grad(E)=0.322 E(BOND)=562.630 E(ANGL)=217.769 | | E(DIHE)=2227.920 E(IMPR)=67.965 E(VDW )=1493.662 E(ELEC)=-22059.339 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=18.698 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17463.121 grad(E)=0.435 E(BOND)=562.593 E(ANGL)=217.747 | | E(DIHE)=2227.923 E(IMPR)=67.967 E(VDW )=1493.629 E(ELEC)=-22059.303 | | E(HARM)=0.000 E(CDIH)=7.604 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17463.364 grad(E)=0.689 E(BOND)=562.679 E(ANGL)=217.818 | | E(DIHE)=2227.933 E(IMPR)=67.963 E(VDW )=1493.463 E(ELEC)=-22059.622 | | E(HARM)=0.000 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=18.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17463.408 grad(E)=0.486 E(BOND)=562.634 E(ANGL)=217.785 | | E(DIHE)=2227.929 E(IMPR)=67.891 E(VDW )=1493.508 E(ELEC)=-22059.533 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=18.762 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17463.753 grad(E)=0.366 E(BOND)=562.776 E(ANGL)=217.834 | | E(DIHE)=2227.953 E(IMPR)=67.761 E(VDW )=1493.399 E(ELEC)=-22059.922 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=18.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17463.768 grad(E)=0.441 E(BOND)=562.832 E(ANGL)=217.859 | | E(DIHE)=2227.960 E(IMPR)=67.767 E(VDW )=1493.372 E(ELEC)=-22060.022 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=18.817 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.085 grad(E)=0.420 E(BOND)=562.861 E(ANGL)=217.835 | | E(DIHE)=2227.937 E(IMPR)=67.794 E(VDW )=1493.301 E(ELEC)=-22060.298 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=18.853 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17464.087 grad(E)=0.451 E(BOND)=562.868 E(ANGL)=217.837 | | E(DIHE)=2227.936 E(IMPR)=67.809 E(VDW )=1493.295 E(ELEC)=-22060.319 | | E(HARM)=0.000 E(CDIH)=7.631 E(NCS )=0.000 E(NOE )=18.856 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.392 grad(E)=0.431 E(BOND)=562.606 E(ANGL)=217.765 | | E(DIHE)=2227.864 E(IMPR)=67.976 E(VDW )=1493.218 E(ELEC)=-22060.291 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=18.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17464.392 grad(E)=0.413 E(BOND)=562.614 E(ANGL)=217.766 | | E(DIHE)=2227.866 E(IMPR)=67.962 E(VDW )=1493.221 E(ELEC)=-22060.293 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.508 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.208 E(NOE)= 2.159 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.455 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.225 E(NOE)= 2.542 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 2 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 2 of 1294 NOEs X-PLOR> evaluate ($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 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.060 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.170 E(NOE)= 1.450 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.129 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.179 E(NOE)= 1.610 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.624 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 102 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.626 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.508 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.208 E(NOE)= 2.159 ========== spectrum 1 restraint 537 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.925 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.513 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.163 E(NOE)= 1.325 ========== spectrum 1 restraint 609 ========== set-i-atoms 55 LYS HN set-j-atoms 55 LYS HB2 R= 3.805 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.455 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.225 E(NOE)= 2.542 ========== spectrum 1 restraint 707 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.404 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.154 E(NOE)= 1.181 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 10 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 10 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.170833E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 ======================================== 33 PRO C 34 ALA N 34 ALA CA 34 ALA C Dihedral= -154.685 Energy= 0.010 C= 1.000 Equil= -123.000 Delta= 5.685 Range= 26.000 Exponent= 2 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 1 RMS deviation= 0.930 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.930113 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.277 1.329 -0.052 0.665 250.000 ( 33 C | 34 N ) 1.268 1.329 -0.061 0.941 250.000 ( 69 C | 69 O ) 1.174 1.231 -0.057 0.808 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187265E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 35 N | 35 CA | 35 C ) 106.675 111.908 -5.233 2.085 250.000 ( 35 C | 36 N | 36 HN ) 124.803 119.249 5.554 0.470 50.000 ( 40 N | 40 CA | 40 C ) 105.596 111.140 -5.543 2.340 250.000 ( 56 CD | 56 CE | 56 HE2 ) 114.722 108.724 5.999 0.548 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.532 120.002 -5.470 0.456 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.710 120.002 -5.291 0.426 50.000 ( 61 N | 61 CA | 61 C ) 105.931 111.140 -5.209 2.066 250.000 ( 63 N | 63 CA | 63 C ) 105.325 111.140 -5.814 2.575 250.000 ( 71 HB | 71 CB | 71 CG1 ) 102.043 108.128 -6.085 0.564 50.000 ( 77 C | 78 N | 78 HN ) 113.920 119.249 -5.329 0.433 50.000 ( 83 N | 83 CA | 83 C ) 104.954 111.140 -6.186 2.914 250.000 ( 88 N | 88 CA | 88 C ) 106.043 111.140 -5.097 1.978 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.598 120.002 -5.403 0.445 50.000 ( 89 N | 89 CA | 89 C ) 106.025 111.140 -5.114 1.992 250.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.270 120.002 -5.731 0.500 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.058 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05839 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 168.300 180.000 11.700 4.170 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.228 180.000 -7.772 1.840 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 169.338 180.000 10.662 3.463 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -172.378 180.000 -7.622 1.770 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.076 180.000 5.924 1.069 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.719 180.000 6.281 1.202 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.276 180.000 6.724 1.377 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 167.723 180.000 12.277 4.591 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 172.462 180.000 7.538 1.731 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.489 180.000 -7.511 1.718 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.305 180.000 6.695 1.365 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.969 180.000 -6.031 1.108 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.904 180.000 -7.096 1.534 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 173.525 180.000 6.475 1.277 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.588 180.000 -6.412 1.252 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.814 180.000 7.186 1.573 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.665 180.000 -5.335 0.867 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 172.829 180.000 7.171 1.566 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 170.610 180.000 9.390 2.686 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.410 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.40991 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3138 atoms have been selected out of 4815 SELRPN: 3138 atoms have been selected out of 4815 SELRPN: 3138 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4815 SELRPN: 1677 atoms have been selected out of 4815 SELRPN: 1677 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 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 4815 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9414 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17641.774 grad(E)=2.683 E(BOND)=562.614 E(ANGL)=105.543 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1493.221 E(ELEC)=-22060.293 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3134 ----------------------- | Etotal =10768.568 grad(E)=137.386 E(BOND)=8701.316 E(ANGL)=19504.984 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1970.735 E(ELEC)=-21665.609 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-17641.862 grad(E)=2.684 E(BOND)=562.112 E(ANGL)=105.272 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1493.201 E(ELEC)=-22059.589 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17642.006 grad(E)=2.682 E(BOND)=562.086 E(ANGL)=105.350 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1493.125 E(ELEC)=-22059.710 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-17642.118 grad(E)=2.687 E(BOND)=562.154 E(ANGL)=105.544 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1492.987 E(ELEC)=-22059.945 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-17642.538 grad(E)=2.683 E(BOND)=562.155 E(ANGL)=105.608 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1492.639 E(ELEC)=-22060.081 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-17642.827 grad(E)=2.689 E(BOND)=562.470 E(ANGL)=105.767 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1492.103 E(ELEC)=-22060.309 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-17643.186 grad(E)=2.713 E(BOND)=560.786 E(ANGL)=104.204 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1491.504 E(ELEC)=-22056.821 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 9 ------ stepsize= -0.0005 ----------------------- | Etotal =-17643.301 grad(E)=2.693 E(BOND)=561.217 E(ANGL)=104.640 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1491.676 E(ELEC)=-22057.976 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-17642.965 grad(E)=2.740 E(BOND)=565.352 E(ANGL)=107.484 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1491.606 E(ELEC)=-22064.549 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17643.476 grad(E)=2.680 E(BOND)=562.642 E(ANGL)=105.505 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1491.638 E(ELEC)=-22060.403 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-17643.537 grad(E)=2.680 E(BOND)=562.638 E(ANGL)=105.539 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1491.601 E(ELEC)=-22060.457 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 13 ------ stepsize= 0.0027 ----------------------- | Etotal =-17643.968 grad(E)=2.682 E(BOND)=562.676 E(ANGL)=105.862 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1491.287 E(ELEC)=-22060.935 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 14 ------ stepsize= 0.0043 ----------------------- | Etotal =-17644.223 grad(E)=2.700 E(BOND)=562.994 E(ANGL)=106.423 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1490.871 E(ELEC)=-22061.652 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-17644.434 grad(E)=2.731 E(BOND)=559.034 E(ANGL)=103.803 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1490.011 E(ELEC)=-22054.423 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-17644.657 grad(E)=2.692 E(BOND)=560.587 E(ANGL)=104.733 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1490.338 E(ELEC)=-22057.457 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 0.0005 ----------------------- | Etotal =-17644.870 grad(E)=2.682 E(BOND)=562.361 E(ANGL)=105.704 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1490.098 E(ELEC)=-22060.176 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-17644.883 grad(E)=2.680 E(BOND)=561.982 E(ANGL)=105.498 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1490.142 E(ELEC)=-22059.647 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-17644.957 grad(E)=2.680 E(BOND)=562.266 E(ANGL)=105.554 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1490.078 E(ELEC)=-22059.997 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 20 ------ stepsize= 0.0036 ----------------------- | Etotal =-17645.275 grad(E)=2.693 E(BOND)=565.061 E(ANGL)=106.137 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1489.528 E(ELEC)=-22063.143 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-17645.543 grad(E)=2.702 E(BOND)=563.762 E(ANGL)=104.352 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1488.809 E(ELEC)=-22059.608 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17645.570 grad(E)=2.691 E(BOND)=564.042 E(ANGL)=104.710 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1488.972 E(ELEC)=-22060.436 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17645.989 grad(E)=2.684 E(BOND)=563.665 E(ANGL)=104.897 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1488.480 E(ELEC)=-22060.173 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-17646.241 grad(E)=2.687 E(BOND)=563.340 E(ANGL)=105.266 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1487.756 E(ELEC)=-22059.745 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 25 ------ stepsize= 0.0013 ----------------------- | Etotal =-17646.226 grad(E)=2.703 E(BOND)=561.714 E(ANGL)=105.992 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1487.003 E(ELEC)=-22058.076 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17646.474 grad(E)=2.681 E(BOND)=562.363 E(ANGL)=105.572 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1487.374 E(ELEC)=-22058.924 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-17646.569 grad(E)=2.684 E(BOND)=561.691 E(ANGL)=105.362 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1487.209 E(ELEC)=-22057.973 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17646.569 grad(E)=2.685 E(BOND)=561.621 E(ANGL)=105.346 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1487.192 E(ELEC)=-22057.870 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17646.746 grad(E)=2.683 E(BOND)=561.459 E(ANGL)=105.386 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1487.067 E(ELEC)=-22057.800 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 30 ------ stepsize= 0.0018 ----------------------- | Etotal =-17647.202 grad(E)=2.696 E(BOND)=560.897 E(ANGL)=105.706 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1486.451 E(ELEC)=-22057.398 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-17647.863 grad(E)=2.683 E(BOND)=560.591 E(ANGL)=105.418 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1486.162 E(ELEC)=-22057.176 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17647.864 grad(E)=2.683 E(BOND)=560.598 E(ANGL)=105.408 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1486.153 E(ELEC)=-22057.166 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-17647.783 grad(E)=2.712 E(BOND)=563.176 E(ANGL)=106.215 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1486.093 E(ELEC)=-22060.408 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-17647.936 grad(E)=2.682 E(BOND)=561.622 E(ANGL)=105.657 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1486.127 E(ELEC)=-22058.483 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-17648.038 grad(E)=2.681 E(BOND)=562.381 E(ANGL)=105.576 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1486.042 E(ELEC)=-22059.177 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 36 ------ stepsize= 0.0018 ----------------------- | Etotal =-17648.263 grad(E)=2.685 E(BOND)=566.332 E(ANGL)=105.219 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1485.646 E(ELEC)=-22062.602 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 37 ------ stepsize= 0.0012 ----------------------- | Etotal =-17648.688 grad(E)=2.687 E(BOND)=565.028 E(ANGL)=104.721 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1485.156 E(ELEC)=-22060.735 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17648.726 grad(E)=2.695 E(BOND)=564.583 E(ANGL)=104.555 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1484.977 E(ELEC)=-22059.983 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-17648.843 grad(E)=2.709 E(BOND)=564.040 E(ANGL)=106.456 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1484.437 E(ELEC)=-22060.917 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-17648.991 grad(E)=2.685 E(BOND)=564.211 E(ANGL)=105.523 | | E(DIHE)=2227.866 E(IMPR)=2.804 E(VDW )=1484.649 E(ELEC)=-22060.516 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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 | ------------------------------------------------------------------------------- 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 4815 X-PLOR> vector do (refx=x) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14445 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 651717 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 =-19431.284 grad(E)=2.380 E(BOND)=564.211 E(ANGL)=105.523 | | E(DIHE)=445.573 E(IMPR)=2.804 E(VDW )=1484.649 E(ELEC)=-22060.516 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=18.882 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19440.339 grad(E)=1.981 E(BOND)=560.048 E(ANGL)=106.440 | | E(DIHE)=445.732 E(IMPR)=2.913 E(VDW )=1482.724 E(ELEC)=-22063.159 | | E(HARM)=0.012 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=18.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19458.019 grad(E)=2.324 E(BOND)=554.451 E(ANGL)=115.535 | | E(DIHE)=446.490 E(IMPR)=3.567 E(VDW )=1474.828 E(ELEC)=-22074.479 | | E(HARM)=0.324 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=18.181 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19480.407 grad(E)=2.138 E(BOND)=547.342 E(ANGL)=131.890 | | E(DIHE)=446.853 E(IMPR)=5.383 E(VDW )=1466.818 E(ELEC)=-22098.968 | | E(HARM)=1.390 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=15.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19480.782 grad(E)=1.862 E(BOND)=546.046 E(ANGL)=129.501 | | E(DIHE)=446.802 E(IMPR)=5.127 E(VDW )=1467.650 E(ELEC)=-22096.186 | | E(HARM)=1.223 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=15.852 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19501.256 grad(E)=1.495 E(BOND)=542.161 E(ANGL)=134.191 | | E(DIHE)=447.359 E(IMPR)=7.043 E(VDW )=1458.141 E(ELEC)=-22108.555 | | E(HARM)=2.260 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=14.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19505.898 grad(E)=2.203 E(BOND)=545.154 E(ANGL)=140.585 | | E(DIHE)=447.868 E(IMPR)=8.950 E(VDW )=1451.479 E(ELEC)=-22118.089 | | E(HARM)=3.433 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=12.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19517.859 grad(E)=2.542 E(BOND)=554.787 E(ANGL)=153.927 | | E(DIHE)=448.752 E(IMPR)=14.913 E(VDW )=1436.523 E(ELEC)=-22148.367 | | E(HARM)=7.256 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=10.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-19522.495 grad(E)=1.545 E(BOND)=545.553 E(ANGL)=147.765 | | E(DIHE)=448.407 E(IMPR)=12.613 E(VDW )=1441.333 E(ELEC)=-22137.936 | | E(HARM)=5.712 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=11.482 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19533.931 grad(E)=1.159 E(BOND)=545.441 E(ANGL)=145.558 | | E(DIHE)=448.622 E(IMPR)=14.272 E(VDW )=1437.200 E(ELEC)=-22144.715 | | E(HARM)=6.776 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=10.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19535.970 grad(E)=1.595 E(BOND)=548.623 E(ANGL)=145.388 | | E(DIHE)=448.771 E(IMPR)=15.429 E(VDW )=1434.714 E(ELEC)=-22149.052 | | E(HARM)=7.578 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=10.720 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19543.474 grad(E)=1.949 E(BOND)=554.576 E(ANGL)=145.623 | | E(DIHE)=449.559 E(IMPR)=18.558 E(VDW )=1429.899 E(ELEC)=-22163.891 | | E(HARM)=9.932 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=10.025 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19545.312 grad(E)=1.269 E(BOND)=549.949 E(ANGL)=144.556 | | E(DIHE)=449.309 E(IMPR)=17.537 E(VDW )=1431.290 E(ELEC)=-22159.311 | | E(HARM)=9.125 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=10.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19553.765 grad(E)=1.004 E(BOND)=547.315 E(ANGL)=144.343 | | E(DIHE)=449.544 E(IMPR)=18.631 E(VDW )=1430.679 E(ELEC)=-22166.439 | | E(HARM)=10.224 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=10.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19555.696 grad(E)=1.466 E(BOND)=548.242 E(ANGL)=145.247 | | E(DIHE)=449.738 E(IMPR)=19.527 E(VDW )=1430.337 E(ELEC)=-22171.877 | | E(HARM)=11.184 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=9.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19563.804 grad(E)=1.479 E(BOND)=543.160 E(ANGL)=147.105 | | E(DIHE)=450.234 E(IMPR)=21.417 E(VDW )=1430.034 E(ELEC)=-22181.950 | | E(HARM)=13.819 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=9.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19564.235 grad(E)=1.179 E(BOND)=542.800 E(ANGL)=146.382 | | E(DIHE)=450.136 E(IMPR)=21.047 E(VDW )=1430.037 E(ELEC)=-22180.105 | | E(HARM)=13.286 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=9.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19572.041 grad(E)=0.879 E(BOND)=540.655 E(ANGL)=146.671 | | E(DIHE)=450.426 E(IMPR)=21.921 E(VDW )=1429.592 E(ELEC)=-22187.702 | | E(HARM)=14.820 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=9.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19573.683 grad(E)=1.221 E(BOND)=541.466 E(ANGL)=147.764 | | E(DIHE)=450.647 E(IMPR)=22.600 E(VDW )=1429.395 E(ELEC)=-22193.097 | | E(HARM)=16.039 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=9.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-19579.085 grad(E)=1.721 E(BOND)=543.902 E(ANGL)=150.529 | | E(DIHE)=451.091 E(IMPR)=24.381 E(VDW )=1425.269 E(ELEC)=-22205.060 | | E(HARM)=19.469 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=9.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0003 ----------------------- | Etotal =-19580.299 grad(E)=1.148 E(BOND)=541.158 E(ANGL)=149.145 | | E(DIHE)=450.951 E(IMPR)=23.818 E(VDW )=1426.439 E(ELEC)=-22201.472 | | E(HARM)=18.367 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=9.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19587.760 grad(E)=0.887 E(BOND)=540.185 E(ANGL)=151.732 | | E(DIHE)=451.406 E(IMPR)=24.787 E(VDW )=1422.561 E(ELEC)=-22209.938 | | E(HARM)=20.636 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=8.994 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19588.437 grad(E)=1.156 E(BOND)=541.141 E(ANGL)=153.423 | | E(DIHE)=451.597 E(IMPR)=25.211 E(VDW )=1421.064 E(ELEC)=-22213.376 | | E(HARM)=21.644 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=8.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19594.538 grad(E)=1.385 E(BOND)=540.978 E(ANGL)=156.102 | | E(DIHE)=452.301 E(IMPR)=26.627 E(VDW )=1414.213 E(ELEC)=-22220.444 | | E(HARM)=25.202 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-19594.942 grad(E)=1.083 E(BOND)=539.977 E(ANGL)=155.174 | | E(DIHE)=452.156 E(IMPR)=26.324 E(VDW )=1415.536 E(ELEC)=-22219.027 | | E(HARM)=24.440 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=8.374 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19600.634 grad(E)=1.045 E(BOND)=540.209 E(ANGL)=158.668 | | E(DIHE)=452.713 E(IMPR)=27.291 E(VDW )=1411.180 E(ELEC)=-22227.466 | | E(HARM)=27.190 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=8.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19600.634 grad(E)=1.041 E(BOND)=540.196 E(ANGL)=158.650 | | E(DIHE)=452.711 E(IMPR)=27.287 E(VDW )=1411.195 E(ELEC)=-22227.435 | | E(HARM)=27.179 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=8.155 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19605.636 grad(E)=0.937 E(BOND)=538.694 E(ANGL)=161.609 | | E(DIHE)=453.208 E(IMPR)=28.294 E(VDW )=1407.984 E(ELEC)=-22234.648 | | E(HARM)=29.916 E(CDIH)=1.527 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19605.648 grad(E)=0.894 E(BOND)=538.607 E(ANGL)=161.419 | | E(DIHE)=453.185 E(IMPR)=28.245 E(VDW )=1408.125 E(ELEC)=-22234.318 | | E(HARM)=29.784 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=7.796 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19609.877 grad(E)=0.832 E(BOND)=538.051 E(ANGL)=163.340 | | E(DIHE)=453.534 E(IMPR)=29.011 E(VDW )=1406.613 E(ELEC)=-22241.130 | | E(HARM)=31.762 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=7.429 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19609.963 grad(E)=0.957 E(BOND)=538.326 E(ANGL)=163.814 | | E(DIHE)=453.593 E(IMPR)=29.144 E(VDW )=1406.379 E(ELEC)=-22242.251 | | E(HARM)=32.105 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=7.372 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19614.108 grad(E)=0.859 E(BOND)=538.523 E(ANGL)=165.799 | | E(DIHE)=454.015 E(IMPR)=29.901 E(VDW )=1405.351 E(ELEC)=-22251.077 | | E(HARM)=34.490 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19614.113 grad(E)=0.828 E(BOND)=538.420 E(ANGL)=165.693 | | E(DIHE)=453.999 E(IMPR)=29.872 E(VDW )=1405.384 E(ELEC)=-22250.761 | | E(HARM)=34.400 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19617.901 grad(E)=0.725 E(BOND)=537.104 E(ANGL)=166.027 | | E(DIHE)=454.442 E(IMPR)=30.602 E(VDW )=1404.824 E(ELEC)=-22255.453 | | E(HARM)=36.174 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-19618.153 grad(E)=0.915 E(BOND)=537.271 E(ANGL)=166.391 | | E(DIHE)=454.594 E(IMPR)=30.860 E(VDW )=1404.666 E(ELEC)=-22257.019 | | E(HARM)=36.799 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=6.607 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19621.236 grad(E)=0.916 E(BOND)=538.546 E(ANGL)=169.774 | | E(DIHE)=455.130 E(IMPR)=32.120 E(VDW )=1403.793 E(ELEC)=-22267.890 | | E(HARM)=39.490 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=6.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19621.420 grad(E)=0.731 E(BOND)=537.808 E(ANGL)=168.939 | | E(DIHE)=455.024 E(IMPR)=31.868 E(VDW )=1403.941 E(ELEC)=-22265.802 | | E(HARM)=38.950 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=6.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19624.073 grad(E)=0.614 E(BOND)=536.543 E(ANGL)=168.732 | | E(DIHE)=455.373 E(IMPR)=32.546 E(VDW )=1403.430 E(ELEC)=-22268.670 | | E(HARM)=40.300 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-19624.334 grad(E)=0.799 E(BOND)=536.563 E(ANGL)=168.870 | | E(DIHE)=455.525 E(IMPR)=32.848 E(VDW )=1403.235 E(ELEC)=-22269.901 | | E(HARM)=40.903 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=6.139 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19626.984 grad(E)=0.746 E(BOND)=536.925 E(ANGL)=170.240 | | E(DIHE)=455.917 E(IMPR)=33.919 E(VDW )=1402.250 E(ELEC)=-22276.849 | | E(HARM)=42.824 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=6.080 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14445 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19669.808 grad(E)=0.758 E(BOND)=536.925 E(ANGL)=170.240 | | E(DIHE)=455.917 E(IMPR)=33.919 E(VDW )=1402.250 E(ELEC)=-22276.849 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=6.080 | | 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 651683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-19665.399 grad(E)=2.183 E(BOND)=541.824 E(ANGL)=170.413 | | E(DIHE)=456.008 E(IMPR)=33.893 E(VDW )=1401.182 E(ELEC)=-22276.533 | | E(HARM)=0.093 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-19671.479 grad(E)=0.604 E(BOND)=536.482 E(ANGL)=169.552 | | E(DIHE)=455.944 E(IMPR)=33.902 E(VDW )=1401.865 E(ELEC)=-22276.743 | | E(HARM)=0.011 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=6.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19672.961 grad(E)=0.413 E(BOND)=536.541 E(ANGL)=169.026 | | E(DIHE)=455.964 E(IMPR)=34.037 E(VDW )=1401.457 E(ELEC)=-22277.660 | | E(HARM)=0.034 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=6.147 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-19673.218 grad(E)=0.546 E(BOND)=536.995 E(ANGL)=168.903 | | E(DIHE)=455.977 E(IMPR)=34.125 E(VDW )=1401.211 E(ELEC)=-22278.234 | | E(HARM)=0.060 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=6.179 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19675.103 grad(E)=0.530 E(BOND)=536.984 E(ANGL)=169.300 | | E(DIHE)=456.131 E(IMPR)=34.522 E(VDW )=1400.053 E(ELEC)=-22280.085 | | E(HARM)=0.142 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=6.282 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-19675.318 grad(E)=0.735 E(BOND)=537.410 E(ANGL)=169.664 | | E(DIHE)=456.205 E(IMPR)=34.717 E(VDW )=1399.526 E(ELEC)=-22280.959 | | E(HARM)=0.200 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=6.336 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-19677.989 grad(E)=0.562 E(BOND)=536.852 E(ANGL)=170.938 | | E(DIHE)=456.448 E(IMPR)=35.519 E(VDW )=1397.890 E(ELEC)=-22284.549 | | E(HARM)=0.464 E(CDIH)=1.935 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19678.198 grad(E)=0.722 E(BOND)=537.022 E(ANGL)=171.620 | | E(DIHE)=456.541 E(IMPR)=35.831 E(VDW )=1397.317 E(ELEC)=-22285.879 | | E(HARM)=0.599 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=6.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19681.103 grad(E)=0.744 E(BOND)=537.022 E(ANGL)=174.442 | | E(DIHE)=457.003 E(IMPR)=37.156 E(VDW )=1395.071 E(ELEC)=-22291.276 | | E(HARM)=1.227 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19681.113 grad(E)=0.787 E(BOND)=537.112 E(ANGL)=174.656 | | E(DIHE)=457.033 E(IMPR)=37.243 E(VDW )=1394.936 E(ELEC)=-22291.617 | | E(HARM)=1.276 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19683.921 grad(E)=0.721 E(BOND)=536.500 E(ANGL)=177.273 | | E(DIHE)=457.527 E(IMPR)=38.768 E(VDW )=1392.830 E(ELEC)=-22297.462 | | E(HARM)=2.251 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=6.970 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-19683.927 grad(E)=0.686 E(BOND)=536.443 E(ANGL)=177.123 | | E(DIHE)=457.504 E(IMPR)=38.695 E(VDW )=1392.922 E(ELEC)=-22297.192 | | E(HARM)=2.198 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=6.960 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19686.431 grad(E)=0.620 E(BOND)=536.321 E(ANGL)=178.767 | | E(DIHE)=457.826 E(IMPR)=39.871 E(VDW )=1391.806 E(ELEC)=-22302.352 | | E(HARM)=3.071 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=6.860 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-19686.507 grad(E)=0.732 E(BOND)=536.569 E(ANGL)=179.223 | | E(DIHE)=457.894 E(IMPR)=40.120 E(VDW )=1391.589 E(ELEC)=-22303.425 | | E(HARM)=3.276 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=6.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19688.893 grad(E)=0.724 E(BOND)=536.572 E(ANGL)=181.019 | | E(DIHE)=458.293 E(IMPR)=41.513 E(VDW )=1390.596 E(ELEC)=-22310.037 | | E(HARM)=4.549 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=6.723 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-19688.907 grad(E)=0.671 E(BOND)=536.484 E(ANGL)=180.840 | | E(DIHE)=458.265 E(IMPR)=41.412 E(VDW )=1390.661 E(ELEC)=-22309.567 | | E(HARM)=4.450 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19691.449 grad(E)=0.583 E(BOND)=536.325 E(ANGL)=182.061 | | E(DIHE)=458.575 E(IMPR)=42.341 E(VDW )=1390.153 E(ELEC)=-22314.559 | | E(HARM)=5.542 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19691.643 grad(E)=0.756 E(BOND)=536.673 E(ANGL)=182.698 | | E(DIHE)=458.690 E(IMPR)=42.690 E(VDW )=1389.992 E(ELEC)=-22316.380 | | E(HARM)=5.982 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19694.738 grad(E)=0.661 E(BOND)=535.906 E(ANGL)=183.654 | | E(DIHE)=459.056 E(IMPR)=43.787 E(VDW )=1389.783 E(ELEC)=-22322.399 | | E(HARM)=7.730 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=6.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19694.794 grad(E)=0.752 E(BOND)=536.030 E(ANGL)=183.910 | | E(DIHE)=459.114 E(IMPR)=43.963 E(VDW )=1389.767 E(ELEC)=-22323.330 | | E(HARM)=8.027 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=6.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0008 ----------------------- | Etotal =-19697.018 grad(E)=0.843 E(BOND)=536.094 E(ANGL)=184.814 | | E(DIHE)=459.704 E(IMPR)=45.029 E(VDW )=1389.249 E(ELEC)=-22329.687 | | E(HARM)=10.340 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=6.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-19697.215 grad(E)=0.638 E(BOND)=535.651 E(ANGL)=184.448 | | E(DIHE)=459.569 E(IMPR)=44.782 E(VDW )=1389.344 E(ELEC)=-22328.267 | | E(HARM)=9.789 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=6.214 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-19699.312 grad(E)=0.501 E(BOND)=535.797 E(ANGL)=184.636 | | E(DIHE)=459.864 E(IMPR)=45.150 E(VDW )=1388.574 E(ELEC)=-22331.924 | | E(HARM)=11.076 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=6.131 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-19699.393 grad(E)=0.602 E(BOND)=536.061 E(ANGL)=184.775 | | E(DIHE)=459.936 E(IMPR)=45.243 E(VDW )=1388.403 E(ELEC)=-22332.792 | | E(HARM)=11.399 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19701.191 grad(E)=0.669 E(BOND)=537.542 E(ANGL)=184.818 | | E(DIHE)=460.191 E(IMPR)=45.432 E(VDW )=1386.902 E(ELEC)=-22336.329 | | E(HARM)=12.815 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=5.988 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19701.197 grad(E)=0.630 E(BOND)=537.392 E(ANGL)=184.789 | | E(DIHE)=460.176 E(IMPR)=45.420 E(VDW )=1386.985 E(ELEC)=-22336.126 | | E(HARM)=12.730 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19703.060 grad(E)=0.505 E(BOND)=537.935 E(ANGL)=185.024 | | E(DIHE)=460.512 E(IMPR)=45.390 E(VDW )=1385.563 E(ELEC)=-22338.813 | | E(HARM)=14.068 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=6.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19703.062 grad(E)=0.521 E(BOND)=537.987 E(ANGL)=185.050 | | E(DIHE)=460.524 E(IMPR)=45.390 E(VDW )=1385.517 E(ELEC)=-22338.903 | | E(HARM)=14.115 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=6.009 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19704.225 grad(E)=0.545 E(BOND)=537.519 E(ANGL)=185.767 | | E(DIHE)=460.673 E(IMPR)=45.315 E(VDW )=1384.448 E(ELEC)=-22340.235 | | E(HARM)=15.014 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=6.006 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19704.235 grad(E)=0.497 E(BOND)=537.491 E(ANGL)=185.681 | | E(DIHE)=460.660 E(IMPR)=45.320 E(VDW )=1384.537 E(ELEC)=-22340.121 | | E(HARM)=14.935 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=6.006 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19705.443 grad(E)=0.377 E(BOND)=536.116 E(ANGL)=186.647 | | E(DIHE)=460.833 E(IMPR)=45.251 E(VDW )=1383.871 E(ELEC)=-22341.183 | | E(HARM)=15.593 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=6.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19705.467 grad(E)=0.430 E(BOND)=535.981 E(ANGL)=186.854 | | E(DIHE)=460.862 E(IMPR)=45.243 E(VDW )=1383.767 E(ELEC)=-22341.358 | | E(HARM)=15.706 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=6.076 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19706.294 grad(E)=0.486 E(BOND)=535.200 E(ANGL)=187.580 | | E(DIHE)=461.086 E(IMPR)=45.287 E(VDW )=1383.482 E(ELEC)=-22342.471 | | E(HARM)=16.147 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-19706.303 grad(E)=0.439 E(BOND)=535.219 E(ANGL)=187.494 | | E(DIHE)=461.064 E(IMPR)=45.282 E(VDW )=1383.507 E(ELEC)=-22342.366 | | E(HARM)=16.104 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=6.108 | | 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= 0.0006 ----------------------- | Etotal =-19707.340 grad(E)=0.354 E(BOND)=534.785 E(ANGL)=187.461 | | E(DIHE)=461.224 E(IMPR)=45.435 E(VDW )=1383.541 E(ELEC)=-22343.676 | | E(HARM)=16.426 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=6.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-19707.403 grad(E)=0.444 E(BOND)=534.802 E(ANGL)=187.523 | | E(DIHE)=461.276 E(IMPR)=45.489 E(VDW )=1383.561 E(ELEC)=-22344.090 | | E(HARM)=16.536 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=6.232 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-19708.242 grad(E)=0.546 E(BOND)=535.898 E(ANGL)=186.948 | | E(DIHE)=461.536 E(IMPR)=45.859 E(VDW )=1383.397 E(ELEC)=-22346.266 | | E(HARM)=16.964 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-19708.293 grad(E)=0.435 E(BOND)=535.561 E(ANGL)=187.007 | | E(DIHE)=461.486 E(IMPR)=45.785 E(VDW )=1383.422 E(ELEC)=-22345.850 | | E(HARM)=16.876 E(CDIH)=1.125 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19709.221 grad(E)=0.359 E(BOND)=536.662 E(ANGL)=185.323 | | E(DIHE)=461.646 E(IMPR)=46.207 E(VDW )=1383.436 E(ELEC)=-22347.341 | | E(HARM)=17.137 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85760 -0.36824 -13.64604 velocity [A/ps] : 0.01421 -0.00722 -0.02230 ang. mom. [amu A/ps] :-125952.95678 65994.86916 -55408.48043 kin. ener. [Kcal/mol] : 0.21625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85760 -0.36824 -13.64604 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18294.358 E(kin)=1432.001 temperature=99.774 | | Etotal =-19726.358 grad(E)=0.409 E(BOND)=536.662 E(ANGL)=185.323 | | E(DIHE)=461.646 E(IMPR)=46.207 E(VDW )=1383.436 E(ELEC)=-22347.341 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16594.134 E(kin)=1191.799 temperature=83.038 | | Etotal =-17785.933 grad(E)=16.594 E(BOND)=1039.232 E(ANGL)=550.650 | | E(DIHE)=475.029 E(IMPR)=74.768 E(VDW )=1397.031 E(ELEC)=-21693.822 | | E(HARM)=356.690 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=10.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17303.769 E(kin)=1157.912 temperature=80.677 | | Etotal =-18461.681 grad(E)=13.068 E(BOND)=820.572 E(ANGL)=433.613 | | E(DIHE)=467.805 E(IMPR)=61.832 E(VDW )=1436.237 E(ELEC)=-21986.853 | | E(HARM)=292.136 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=9.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=544.016 E(kin)=148.001 temperature=10.312 | | Etotal =474.326 grad(E)=2.570 E(BOND)=83.787 E(ANGL)=83.650 | | E(DIHE)=4.455 E(IMPR)=9.714 E(VDW )=38.589 E(ELEC)=248.054 | | E(HARM)=120.265 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=1.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16877.629 E(kin)=1464.691 temperature=102.051 | | Etotal =-18342.321 grad(E)=15.451 E(BOND)=829.535 E(ANGL)=530.251 | | E(DIHE)=484.878 E(IMPR)=68.997 E(VDW )=1438.456 E(ELEC)=-22020.682 | | E(HARM)=312.550 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=9.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16668.838 E(kin)=1492.567 temperature=103.994 | | Etotal =-18161.405 grad(E)=14.893 E(BOND)=886.802 E(ANGL)=508.694 | | E(DIHE)=481.895 E(IMPR)=77.637 E(VDW )=1412.399 E(ELEC)=-21892.139 | | E(HARM)=351.138 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=8.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.912 E(kin)=123.897 temperature=8.632 | | Etotal =186.076 grad(E)=1.836 E(BOND)=85.466 E(ANGL)=66.036 | | E(DIHE)=3.389 E(IMPR)=3.888 E(VDW )=13.805 E(ELEC)=111.554 | | E(HARM)=29.106 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=0.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16986.303 E(kin)=1325.240 temperature=92.335 | | Etotal =-18311.543 grad(E)=13.980 E(BOND)=853.687 E(ANGL)=471.153 | | E(DIHE)=474.850 E(IMPR)=69.734 E(VDW )=1424.318 E(ELEC)=-21939.496 | | E(HARM)=321.637 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=9.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=506.644 E(kin)=215.931 temperature=15.045 | | Etotal =390.316 grad(E)=2.412 E(BOND)=90.879 E(ANGL)=84.192 | | E(DIHE)=8.080 E(IMPR)=10.825 E(VDW )=31.336 E(ELEC)=198.067 | | E(HARM)=92.335 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=1.601 | | 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 652057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16767.753 E(kin)=1445.537 temperature=100.717 | | Etotal =-18213.291 grad(E)=14.331 E(BOND)=886.845 E(ANGL)=479.242 | | E(DIHE)=485.395 E(IMPR)=67.195 E(VDW )=1431.325 E(ELEC)=-21921.098 | | E(HARM)=340.660 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=14.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16820.675 E(kin)=1416.627 temperature=98.703 | | Etotal =-18237.302 grad(E)=14.509 E(BOND)=875.851 E(ANGL)=486.455 | | E(DIHE)=484.217 E(IMPR)=64.529 E(VDW )=1444.005 E(ELEC)=-21935.021 | | E(HARM)=329.712 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=9.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.240 E(kin)=87.504 temperature=6.097 | | Etotal =92.248 grad(E)=1.405 E(BOND)=61.940 E(ANGL)=41.558 | | E(DIHE)=1.403 E(IMPR)=2.119 E(VDW )=8.770 E(ELEC)=36.475 | | E(HARM)=10.095 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=2.316 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16931.094 E(kin)=1355.702 temperature=94.458 | | Etotal =-18286.796 grad(E)=14.157 E(BOND)=861.075 E(ANGL)=476.254 | | E(DIHE)=477.972 E(IMPR)=67.999 E(VDW )=1430.880 E(ELEC)=-21938.004 | | E(HARM)=324.328 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=9.269 | | 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 150 steps ----------------------- | E(kin)+E(total)=421.716 E(kin)=188.394 temperature=13.126 | | Etotal =325.001 grad(E)=2.145 E(BOND)=83.030 E(ANGL)=73.166 | | E(DIHE)=7.980 E(IMPR)=9.254 E(VDW )=27.684 E(ELEC)=163.100 | | E(HARM)=75.712 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16833.959 E(kin)=1452.069 temperature=101.172 | | Etotal =-18286.028 grad(E)=14.205 E(BOND)=850.571 E(ANGL)=491.888 | | E(DIHE)=478.675 E(IMPR)=65.222 E(VDW )=1420.351 E(ELEC)=-21932.295 | | E(HARM)=329.466 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=7.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16800.258 E(kin)=1448.139 temperature=100.898 | | Etotal =-18248.397 grad(E)=14.535 E(BOND)=861.685 E(ANGL)=487.241 | | E(DIHE)=482.526 E(IMPR)=71.999 E(VDW )=1438.194 E(ELEC)=-21943.456 | | E(HARM)=341.687 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=8.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.530 E(kin)=58.074 temperature=4.046 | | Etotal =56.222 grad(E)=0.753 E(BOND)=56.896 E(ANGL)=23.208 | | E(DIHE)=1.975 E(IMPR)=3.395 E(VDW )=9.573 E(ELEC)=40.793 | | E(HARM)=4.617 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16898.385 E(kin)=1378.811 temperature=96.068 | | Etotal =-18277.196 grad(E)=14.251 E(BOND)=861.228 E(ANGL)=479.001 | | E(DIHE)=479.111 E(IMPR)=68.999 E(VDW )=1432.709 E(ELEC)=-21939.367 | | E(HARM)=328.668 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=9.039 | | 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 200 steps ----------------------- | E(kin)+E(total)=369.678 E(kin)=170.483 temperature=11.878 | | Etotal =283.348 grad(E)=1.902 E(BOND)=77.329 E(ANGL)=64.593 | | E(DIHE)=7.254 E(IMPR)=8.373 E(VDW )=24.652 E(ELEC)=142.733 | | E(HARM)=66.038 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=1.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85710 -0.36737 -13.64306 velocity [A/ps] : -0.00902 -0.03104 0.00841 ang. mom. [amu A/ps] : 20861.49279 -76954.95111 -2607.41004 kin. ener. [Kcal/mol] : 0.32093 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85710 -0.36737 -13.64306 velocity [A/ps] : 0.00747 0.02988 -0.01465 ang. mom. [amu A/ps] : 82068.49960 -70056.66269 131923.18313 kin. ener. [Kcal/mol] : 0.33467 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85710 -0.36737 -13.64306 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15738.287 E(kin)=2877.208 temperature=200.468 | | Etotal =-18615.495 grad(E)=13.812 E(BOND)=850.571 E(ANGL)=491.888 | | E(DIHE)=478.675 E(IMPR)=65.222 E(VDW )=1420.351 E(ELEC)=-21932.295 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=7.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13618.305 E(kin)=2627.570 temperature=183.074 | | Etotal =-16245.875 grad(E)=23.210 E(BOND)=1526.505 E(ANGL)=893.253 | | E(DIHE)=491.773 E(IMPR)=84.396 E(VDW )=1382.597 E(ELEC)=-21299.221 | | E(HARM)=657.510 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=11.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14472.061 E(kin)=2520.541 temperature=175.617 | | Etotal =-16992.602 grad(E)=20.361 E(BOND)=1221.555 E(ANGL)=755.795 | | E(DIHE)=487.758 E(IMPR)=76.268 E(VDW )=1443.503 E(ELEC)=-21560.306 | | E(HARM)=565.542 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=12.105 | | 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)=694.735 E(kin)=183.498 temperature=12.785 | | Etotal =590.023 grad(E)=1.780 E(BOND)=109.885 E(ANGL)=90.994 | | E(DIHE)=4.561 E(IMPR)=6.356 E(VDW )=36.770 E(ELEC)=251.853 | | E(HARM)=222.695 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=1.678 | | 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 651318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13825.791 E(kin)=2953.734 temperature=205.799 | | Etotal =-16779.525 grad(E)=22.124 E(BOND)=1315.571 E(ANGL)=850.265 | | E(DIHE)=499.253 E(IMPR)=85.565 E(VDW )=1463.391 E(ELEC)=-21634.150 | | E(HARM)=625.875 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=9.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13648.593 E(kin)=2913.948 temperature=203.027 | | Etotal =-16562.541 grad(E)=21.985 E(BOND)=1336.290 E(ANGL)=845.568 | | E(DIHE)=496.531 E(IMPR)=88.917 E(VDW )=1432.833 E(ELEC)=-21423.871 | | E(HARM)=644.728 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=10.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.633 E(kin)=100.858 temperature=7.027 | | Etotal =154.544 grad(E)=0.963 E(BOND)=89.444 E(ANGL)=52.573 | | E(DIHE)=2.665 E(IMPR)=2.835 E(VDW )=32.849 E(ELEC)=153.275 | | E(HARM)=9.919 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=2.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14060.327 E(kin)=2717.244 temperature=189.322 | | Etotal =-16777.571 grad(E)=21.173 E(BOND)=1278.923 E(ANGL)=800.682 | | E(DIHE)=492.145 E(IMPR)=82.592 E(VDW )=1438.168 E(ELEC)=-21492.089 | | E(HARM)=605.135 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=11.316 | | 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 100 steps ----------------------- | E(kin)+E(total)=644.761 E(kin)=246.199 temperature=17.154 | | Etotal =481.917 grad(E)=1.645 E(BOND)=115.449 E(ANGL)=86.814 | | E(DIHE)=5.761 E(IMPR)=8.013 E(VDW )=35.271 E(ELEC)=219.351 | | E(HARM)=162.522 E(CDIH)=1.588 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 | ------------------------------------------------------------------------------- NBONDS: found 651224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13730.020 E(kin)=2807.083 temperature=195.582 | | Etotal =-16537.104 grad(E)=22.357 E(BOND)=1312.652 E(ANGL)=867.226 | | E(DIHE)=499.125 E(IMPR)=83.629 E(VDW )=1460.463 E(ELEC)=-21427.166 | | E(HARM)=649.653 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=13.385 | | 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)=-13816.754 E(kin)=2850.675 temperature=198.619 | | Etotal =-16667.429 grad(E)=21.672 E(BOND)=1310.190 E(ANGL)=831.758 | | E(DIHE)=500.679 E(IMPR)=83.504 E(VDW )=1471.333 E(ELEC)=-21520.276 | | E(HARM)=636.958 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=12.287 | | 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)=47.346 E(kin)=76.240 temperature=5.312 | | Etotal =94.306 grad(E)=0.826 E(BOND)=79.976 E(ANGL)=38.251 | | E(DIHE)=1.547 E(IMPR)=1.127 E(VDW )=13.169 E(ELEC)=58.087 | | E(HARM)=10.943 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=1.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13979.136 E(kin)=2761.721 temperature=192.421 | | Etotal =-16740.857 grad(E)=21.339 E(BOND)=1289.345 E(ANGL)=811.040 | | E(DIHE)=494.989 E(IMPR)=82.896 E(VDW )=1449.223 E(ELEC)=-21501.485 | | E(HARM)=615.742 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=11.640 | | 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)=539.515 E(kin)=215.182 temperature=14.993 | | Etotal =400.611 grad(E)=1.445 E(BOND)=105.995 E(ANGL)=75.676 | | E(DIHE)=6.254 E(IMPR)=6.589 E(VDW )=33.639 E(ELEC)=182.696 | | E(HARM)=133.693 E(CDIH)=1.590 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 | ------------------------------------------------------------------------------- NBONDS: found 651539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13885.933 E(kin)=3047.306 temperature=212.319 | | Etotal =-16933.239 grad(E)=20.520 E(BOND)=1182.548 E(ANGL)=771.848 | | E(DIHE)=484.703 E(IMPR)=80.919 E(VDW )=1433.705 E(ELEC)=-21517.183 | | E(HARM)=609.337 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=15.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13791.807 E(kin)=2902.107 temperature=202.202 | | Etotal =-16693.915 grad(E)=21.688 E(BOND)=1298.218 E(ANGL)=832.791 | | E(DIHE)=492.386 E(IMPR)=85.785 E(VDW )=1453.531 E(ELEC)=-21506.369 | | E(HARM)=634.138 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=10.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.172 E(kin)=58.523 temperature=4.078 | | Etotal =75.519 grad(E)=0.498 E(BOND)=85.878 E(ANGL)=26.913 | | E(DIHE)=4.343 E(IMPR)=2.889 E(VDW )=11.493 E(ELEC)=66.593 | | E(HARM)=8.524 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=2.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13932.304 E(kin)=2796.818 temperature=194.866 | | Etotal =-16729.122 grad(E)=21.426 E(BOND)=1291.563 E(ANGL)=816.478 | | E(DIHE)=494.339 E(IMPR)=83.618 E(VDW )=1450.300 E(ELEC)=-21502.706 | | E(HARM)=620.341 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=11.289 | | 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 200 steps ----------------------- | E(kin)+E(total)=474.627 E(kin)=198.189 temperature=13.809 | | Etotal =349.580 grad(E)=1.285 E(BOND)=101.414 E(ANGL)=67.564 | | E(DIHE)=5.943 E(IMPR)=6.018 E(VDW )=29.752 E(ELEC)=161.699 | | E(HARM)=116.134 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=2.253 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85969 -0.36784 -13.64529 velocity [A/ps] : -0.00328 -0.02037 0.00265 ang. mom. [amu A/ps] : 117127.80595 -81886.29388 51408.24357 kin. ener. [Kcal/mol] : 0.12453 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85969 -0.36784 -13.64529 velocity [A/ps] : -0.01942 0.02819 -0.00920 ang. mom. [amu A/ps] : 332609.94479-155749.89688 26617.32315 kin. ener. [Kcal/mol] : 0.36160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85969 -0.36784 -13.64529 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13175.060 E(kin)=4367.516 temperature=304.304 | | Etotal =-17542.576 grad(E)=20.043 E(BOND)=1182.548 E(ANGL)=771.848 | | E(DIHE)=484.703 E(IMPR)=80.919 E(VDW )=1433.705 E(ELEC)=-21517.183 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=15.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10569.607 E(kin)=4107.729 temperature=286.203 | | Etotal =-14677.336 grad(E)=28.074 E(BOND)=1903.262 E(ANGL)=1222.727 | | E(DIHE)=490.850 E(IMPR)=106.724 E(VDW )=1403.173 E(ELEC)=-20835.347 | | E(HARM)=1001.010 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=23.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11638.657 E(kin)=3875.723 temperature=270.038 | | Etotal =-15514.380 grad(E)=25.833 E(BOND)=1644.812 E(ANGL)=1090.340 | | E(DIHE)=489.422 E(IMPR)=91.931 E(VDW )=1450.336 E(ELEC)=-21138.693 | | E(HARM)=835.731 E(CDIH)=8.186 E(NCS )=0.000 E(NOE )=13.555 | | 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)=873.131 E(kin)=230.995 temperature=16.094 | | Etotal =755.317 grad(E)=1.761 E(BOND)=140.760 E(ANGL)=111.095 | | E(DIHE)=3.023 E(IMPR)=10.534 E(VDW )=58.077 E(ELEC)=266.759 | | E(HARM)=334.735 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=4.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10809.043 E(kin)=4414.697 temperature=307.591 | | Etotal =-15223.740 grad(E)=27.737 E(BOND)=1732.185 E(ANGL)=1217.058 | | E(DIHE)=495.527 E(IMPR)=96.457 E(VDW )=1472.403 E(ELEC)=-21162.384 | | E(HARM)=904.784 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=16.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10587.877 E(kin)=4355.678 temperature=303.479 | | Etotal =-14943.555 grad(E)=27.536 E(BOND)=1791.267 E(ANGL)=1218.494 | | E(DIHE)=494.155 E(IMPR)=106.298 E(VDW )=1439.835 E(ELEC)=-20961.755 | | E(HARM)=942.681 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=17.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.357 E(kin)=124.991 temperature=8.709 | | Etotal =183.263 grad(E)=1.050 E(BOND)=98.479 E(ANGL)=67.842 | | E(DIHE)=2.518 E(IMPR)=6.939 E(VDW )=21.167 E(ELEC)=101.440 | | E(HARM)=25.674 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11113.267 E(kin)=4115.701 temperature=286.759 | | Etotal =-15228.968 grad(E)=26.685 E(BOND)=1718.039 E(ANGL)=1154.417 | | E(DIHE)=491.788 E(IMPR)=99.114 E(VDW )=1445.086 E(ELEC)=-21050.224 | | E(HARM)=889.206 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=15.337 | | 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 100 steps ----------------------- | E(kin)+E(total)=813.787 E(kin)=303.447 temperature=21.142 | | Etotal =619.277 grad(E)=1.682 E(BOND)=141.838 E(ANGL)=112.153 | | E(DIHE)=3.653 E(IMPR)=11.452 E(VDW )=44.023 E(ELEC)=220.345 | | E(HARM)=243.337 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=4.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10719.753 E(kin)=4161.715 temperature=289.965 | | Etotal =-14881.468 grad(E)=27.876 E(BOND)=1849.836 E(ANGL)=1235.301 | | E(DIHE)=505.845 E(IMPR)=100.437 E(VDW )=1495.833 E(ELEC)=-21006.723 | | E(HARM)=920.984 E(CDIH)=9.151 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10813.173 E(kin)=4282.860 temperature=298.405 | | Etotal =-15096.032 grad(E)=27.202 E(BOND)=1766.000 E(ANGL)=1179.933 | | E(DIHE)=501.368 E(IMPR)=97.253 E(VDW )=1470.689 E(ELEC)=-21069.300 | | E(HARM)=936.555 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=13.139 | | 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)=43.568 E(kin)=104.537 temperature=7.284 | | Etotal =118.557 grad(E)=0.914 E(BOND)=84.692 E(ANGL)=55.739 | | E(DIHE)=2.453 E(IMPR)=3.586 E(VDW )=18.842 E(ELEC)=52.929 | | E(HARM)=17.218 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11013.236 E(kin)=4171.420 temperature=290.641 | | Etotal =-15184.656 grad(E)=26.857 E(BOND)=1734.026 E(ANGL)=1162.922 | | E(DIHE)=494.982 E(IMPR)=98.494 E(VDW )=1453.620 E(ELEC)=-21056.582 | | E(HARM)=904.989 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=14.604 | | 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 150 steps ----------------------- | E(kin)+E(total)=679.812 E(kin)=266.906 temperature=18.596 | | Etotal =514.084 grad(E)=1.491 E(BOND)=127.727 E(ANGL)=97.805 | | E(DIHE)=5.594 E(IMPR)=9.617 E(VDW )=39.447 E(ELEC)=182.709 | | E(HARM)=200.181 E(CDIH)=2.506 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 | ------------------------------------------------------------------------------- NBONDS: found 651589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10808.376 E(kin)=4551.576 temperature=317.128 | | Etotal =-15359.952 grad(E)=25.453 E(BOND)=1573.629 E(ANGL)=1161.078 | | E(DIHE)=494.262 E(IMPR)=93.164 E(VDW )=1430.547 E(ELEC)=-21047.297 | | E(HARM)=914.878 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=11.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10702.979 E(kin)=4329.676 temperature=301.667 | | Etotal =-15032.655 grad(E)=27.270 E(BOND)=1760.162 E(ANGL)=1205.815 | | E(DIHE)=500.631 E(IMPR)=104.805 E(VDW )=1469.469 E(ELEC)=-21034.577 | | E(HARM)=937.668 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=15.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.508 E(kin)=90.715 temperature=6.321 | | Etotal =108.825 grad(E)=0.836 E(BOND)=88.890 E(ANGL)=44.958 | | E(DIHE)=3.600 E(IMPR)=6.530 E(VDW )=33.881 E(ELEC)=53.103 | | E(HARM)=17.006 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=2.723 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10935.671 E(kin)=4210.984 temperature=293.398 | | Etotal =-15146.656 grad(E)=26.960 E(BOND)=1740.560 E(ANGL)=1173.646 | | E(DIHE)=496.394 E(IMPR)=100.072 E(VDW )=1457.582 E(ELEC)=-21051.081 | | E(HARM)=913.159 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=14.780 | | 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 200 steps ----------------------- | E(kin)+E(total)=604.191 E(kin)=245.321 temperature=17.093 | | Etotal =453.326 grad(E)=1.369 E(BOND)=119.746 E(ANGL)=89.580 | | E(DIHE)=5.718 E(IMPR)=9.354 E(VDW )=38.744 E(ELEC)=160.726 | | E(HARM)=174.146 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86073 -0.36799 -13.64601 velocity [A/ps] : 0.01345 -0.02798 0.01202 ang. mom. [amu A/ps] :-155766.94260 52028.27054-143716.08441 kin. ener. [Kcal/mol] : 0.31888 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86073 -0.36799 -13.64601 velocity [A/ps] : -0.02281 0.04721 -0.02954 ang. mom. [amu A/ps] : 79483.05784 188307.05964-335898.51654 kin. ener. [Kcal/mol] : 1.04194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86073 -0.36799 -13.64601 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10514.185 E(kin)=5760.645 temperature=401.369 | | Etotal =-16274.830 grad(E)=24.943 E(BOND)=1573.629 E(ANGL)=1161.078 | | E(DIHE)=494.262 E(IMPR)=93.164 E(VDW )=1430.547 E(ELEC)=-21047.297 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=11.931 | | 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 651311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7424.719 E(kin)=5532.874 temperature=385.499 | | Etotal =-12957.593 grad(E)=32.447 E(BOND)=2368.106 E(ANGL)=1611.932 | | E(DIHE)=515.163 E(IMPR)=111.082 E(VDW )=1338.540 E(ELEC)=-20238.431 | | E(HARM)=1304.260 E(CDIH)=16.591 E(NCS )=0.000 E(NOE )=15.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8734.414 E(kin)=5230.871 temperature=364.457 | | Etotal =-13965.285 grad(E)=29.930 E(BOND)=2062.090 E(ANGL)=1438.023 | | E(DIHE)=505.057 E(IMPR)=105.330 E(VDW )=1417.264 E(ELEC)=-20596.245 | | E(HARM)=1078.950 E(CDIH)=9.046 E(NCS )=0.000 E(NOE )=15.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1034.662 E(kin)=249.755 temperature=17.402 | | Etotal =912.499 grad(E)=1.609 E(BOND)=171.480 E(ANGL)=128.092 | | E(DIHE)=4.991 E(IMPR)=5.226 E(VDW )=83.299 E(ELEC)=292.520 | | E(HARM)=451.292 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=1.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7661.093 E(kin)=5821.728 temperature=405.625 | | Etotal =-13482.821 grad(E)=31.611 E(BOND)=2280.273 E(ANGL)=1600.806 | | E(DIHE)=513.858 E(IMPR)=126.624 E(VDW )=1480.636 E(ELEC)=-20710.407 | | E(HARM)=1192.397 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=22.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7456.970 E(kin)=5787.810 temperature=403.262 | | Etotal =-13244.780 grad(E)=31.684 E(BOND)=2258.125 E(ANGL)=1576.781 | | E(DIHE)=516.682 E(IMPR)=118.525 E(VDW )=1412.565 E(ELEC)=-20377.538 | | E(HARM)=1223.542 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=16.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.048 E(kin)=104.507 temperature=7.281 | | Etotal =157.350 grad(E)=0.552 E(BOND)=108.597 E(ANGL)=36.908 | | E(DIHE)=3.318 E(IMPR)=4.889 E(VDW )=39.431 E(ELEC)=151.205 | | E(HARM)=24.397 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=2.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8095.692 E(kin)=5509.340 temperature=383.860 | | Etotal =-13605.032 grad(E)=30.807 E(BOND)=2160.108 E(ANGL)=1507.402 | | E(DIHE)=510.870 E(IMPR)=111.927 E(VDW )=1414.915 E(ELEC)=-20486.891 | | E(HARM)=1151.246 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=15.910 | | 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 100 steps ----------------------- | E(kin)+E(total)=973.378 E(kin)=337.927 temperature=23.545 | | Etotal =747.321 grad(E)=1.488 E(BOND)=173.801 E(ANGL)=117.040 | | E(DIHE)=7.193 E(IMPR)=8.315 E(VDW )=65.209 E(ELEC)=257.242 | | E(HARM)=327.653 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=2.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7623.408 E(kin)=5706.006 temperature=397.562 | | Etotal =-13329.414 grad(E)=31.760 E(BOND)=2274.059 E(ANGL)=1515.252 | | E(DIHE)=509.496 E(IMPR)=108.259 E(VDW )=1431.058 E(ELEC)=-20458.839 | | E(HARM)=1262.265 E(CDIH)=9.008 E(NCS )=0.000 E(NOE )=20.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7702.666 E(kin)=5731.613 temperature=399.346 | | Etotal =-13434.279 grad(E)=31.302 E(BOND)=2224.971 E(ANGL)=1536.584 | | E(DIHE)=511.794 E(IMPR)=116.528 E(VDW )=1458.643 E(ELEC)=-20543.773 | | E(HARM)=1230.880 E(CDIH)=12.040 E(NCS )=0.000 E(NOE )=18.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.106 E(kin)=88.952 temperature=6.198 | | Etotal =100.011 grad(E)=0.643 E(BOND)=110.100 E(ANGL)=44.148 | | E(DIHE)=2.375 E(IMPR)=5.303 E(VDW )=29.241 E(ELEC)=90.363 | | E(HARM)=33.817 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7964.683 E(kin)=5583.431 temperature=389.022 | | Etotal =-13548.115 grad(E)=30.972 E(BOND)=2181.729 E(ANGL)=1517.129 | | E(DIHE)=511.178 E(IMPR)=113.461 E(VDW )=1429.491 E(ELEC)=-20505.852 | | E(HARM)=1177.791 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=16.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=816.432 E(kin)=299.577 temperature=20.873 | | Etotal =618.174 grad(E)=1.292 E(BOND)=158.472 E(ANGL)=99.855 | | E(DIHE)=6.047 E(IMPR)=7.757 E(VDW )=59.538 E(ELEC)=218.075 | | E(HARM)=270.853 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=3.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7738.942 E(kin)=5971.187 temperature=416.039 | | Etotal =-13710.130 grad(E)=30.018 E(BOND)=2017.737 E(ANGL)=1466.669 | | E(DIHE)=514.289 E(IMPR)=118.633 E(VDW )=1481.288 E(ELEC)=-20460.973 | | E(HARM)=1125.707 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=17.158 | | 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)=-7701.220 E(kin)=5765.303 temperature=401.694 | | Etotal =-13466.523 grad(E)=31.264 E(BOND)=2200.677 E(ANGL)=1538.409 | | E(DIHE)=510.890 E(IMPR)=116.283 E(VDW )=1469.491 E(ELEC)=-20530.384 | | E(HARM)=1198.808 E(CDIH)=11.260 E(NCS )=0.000 E(NOE )=18.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.488 E(kin)=80.242 temperature=5.591 | | Etotal =76.584 grad(E)=0.580 E(BOND)=97.807 E(ANGL)=43.011 | | E(DIHE)=4.325 E(IMPR)=6.352 E(VDW )=26.114 E(ELEC)=83.117 | | E(HARM)=29.224 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7898.818 E(kin)=5628.899 temperature=392.190 | | Etotal =-13527.717 grad(E)=31.045 E(BOND)=2186.466 E(ANGL)=1522.449 | | E(DIHE)=511.106 E(IMPR)=114.166 E(VDW )=1439.491 E(ELEC)=-20511.985 | | E(HARM)=1183.045 E(CDIH)=10.566 E(NCS )=0.000 E(NOE )=16.979 | | 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 200 steps ----------------------- | E(kin)+E(total)=716.309 E(kin)=274.083 temperature=19.097 | | Etotal =537.884 grad(E)=1.163 E(BOND)=145.924 E(ANGL)=89.586 | | E(DIHE)=5.667 E(IMPR)=7.530 E(VDW )=55.938 E(ELEC)=193.668 | | E(HARM)=235.197 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=2.968 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86145 -0.36967 -13.64591 velocity [A/ps] : 0.02035 0.01441 -0.00832 ang. mom. [amu A/ps] : -99198.36580 122350.46489-103654.48092 kin. ener. [Kcal/mol] : 0.19882 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86145 -0.36967 -13.64591 velocity [A/ps] : 0.01395 -0.04597 -0.05381 ang. mom. [amu A/ps] : -60402.97989 113803.76839 100086.94825 kin. ener. [Kcal/mol] : 1.49681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86145 -0.36967 -13.64591 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7651.200 E(kin)=7184.636 temperature=500.585 | | Etotal =-14835.836 grad(E)=29.482 E(BOND)=2017.737 E(ANGL)=1466.669 | | E(DIHE)=514.289 E(IMPR)=118.633 E(VDW )=1481.288 E(ELEC)=-20460.973 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=17.158 | | 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 650982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4211.611 E(kin)=6921.532 temperature=482.253 | | Etotal =-11133.142 grad(E)=36.538 E(BOND)=2791.503 E(ANGL)=1927.040 | | E(DIHE)=526.974 E(IMPR)=161.382 E(VDW )=1255.856 E(ELEC)=-19576.209 | | E(HARM)=1760.475 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=12.287 | | 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)=-5730.589 E(kin)=6607.962 temperature=460.405 | | Etotal =-12338.551 grad(E)=33.921 E(BOND)=2488.073 E(ANGL)=1769.445 | | E(DIHE)=523.739 E(IMPR)=132.366 E(VDW )=1447.565 E(ELEC)=-20098.999 | | E(HARM)=1370.921 E(CDIH)=11.020 E(NCS )=0.000 E(NOE )=17.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1150.949 E(kin)=256.211 temperature=17.851 | | Etotal =1044.238 grad(E)=1.604 E(BOND)=180.253 E(ANGL)=136.931 | | E(DIHE)=7.129 E(IMPR)=12.754 E(VDW )=135.643 E(ELEC)=347.094 | | E(HARM)=586.156 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=4.483 | | 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 649876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4490.498 E(kin)=7268.309 temperature=506.415 | | Etotal =-11758.808 grad(E)=35.701 E(BOND)=2739.853 E(ANGL)=1916.421 | | E(DIHE)=528.018 E(IMPR)=157.020 E(VDW )=1499.575 E(ELEC)=-20086.163 | | E(HARM)=1454.651 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=20.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4282.566 E(kin)=7230.910 temperature=503.809 | | Etotal =-11513.475 grad(E)=35.725 E(BOND)=2727.685 E(ANGL)=1918.058 | | E(DIHE)=529.435 E(IMPR)=155.169 E(VDW )=1397.912 E(ELEC)=-19806.665 | | E(HARM)=1532.785 E(CDIH)=12.219 E(NCS )=0.000 E(NOE )=19.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.502 E(kin)=110.274 temperature=7.683 | | Etotal =188.025 grad(E)=0.718 E(BOND)=122.021 E(ANGL)=57.488 | | E(DIHE)=2.044 E(IMPR)=3.983 E(VDW )=69.587 E(ELEC)=148.718 | | E(HARM)=92.882 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=4.384 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5006.577 E(kin)=6919.436 temperature=482.107 | | Etotal =-11926.013 grad(E)=34.823 E(BOND)=2607.879 E(ANGL)=1843.752 | | E(DIHE)=526.587 E(IMPR)=143.768 E(VDW )=1422.738 E(ELEC)=-19952.832 | | E(HARM)=1451.853 E(CDIH)=11.619 E(NCS )=0.000 E(NOE )=18.623 | | 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 100 steps ----------------------- | E(kin)+E(total)=1093.550 E(kin)=368.671 temperature=25.687 | | Etotal =856.201 grad(E)=1.536 E(BOND)=195.048 E(ANGL)=128.643 | | E(DIHE)=5.968 E(IMPR)=14.808 E(VDW )=110.621 E(ELEC)=304.402 | | E(HARM)=427.379 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4453.074 E(kin)=7024.629 temperature=489.436 | | Etotal =-11477.704 grad(E)=35.839 E(BOND)=2729.188 E(ANGL)=1916.476 | | E(DIHE)=519.674 E(IMPR)=140.523 E(VDW )=1469.636 E(ELEC)=-19821.372 | | E(HARM)=1534.646 E(CDIH)=18.337 E(NCS )=0.000 E(NOE )=15.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4554.924 E(kin)=7163.343 temperature=499.101 | | Etotal =-11718.267 grad(E)=35.345 E(BOND)=2669.657 E(ANGL)=1878.762 | | E(DIHE)=523.743 E(IMPR)=136.445 E(VDW )=1475.933 E(ELEC)=-19935.875 | | E(HARM)=1495.997 E(CDIH)=14.685 E(NCS )=0.000 E(NOE )=22.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.041 E(kin)=87.247 temperature=6.079 | | Etotal =102.630 grad(E)=0.528 E(BOND)=107.373 E(ANGL)=46.871 | | E(DIHE)=2.689 E(IMPR)=7.047 E(VDW )=24.425 E(ELEC)=91.779 | | E(HARM)=32.035 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4856.026 E(kin)=7000.738 temperature=487.772 | | Etotal =-11856.765 grad(E)=34.997 E(BOND)=2628.472 E(ANGL)=1855.422 | | E(DIHE)=525.639 E(IMPR)=141.327 E(VDW )=1440.470 E(ELEC)=-19947.180 | | E(HARM)=1466.568 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=19.878 | | 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 150 steps ----------------------- | E(kin)+E(total)=918.190 E(kin)=326.144 temperature=22.724 | | Etotal =708.394 grad(E)=1.314 E(BOND)=173.360 E(ANGL)=109.715 | | E(DIHE)=5.287 E(IMPR)=13.215 E(VDW )=94.793 E(ELEC)=254.254 | | E(HARM)=350.062 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=5.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4626.546 E(kin)=7479.844 temperature=521.153 | | Etotal =-12106.391 grad(E)=33.945 E(BOND)=2453.004 E(ANGL)=1755.439 | | E(DIHE)=525.420 E(IMPR)=145.437 E(VDW )=1444.555 E(ELEC)=-19848.021 | | E(HARM)=1371.500 E(CDIH)=22.917 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4465.546 E(kin)=7215.456 temperature=502.732 | | Etotal =-11681.002 grad(E)=35.362 E(BOND)=2654.451 E(ANGL)=1910.771 | | E(DIHE)=524.240 E(IMPR)=151.219 E(VDW )=1466.787 E(ELEC)=-19934.092 | | E(HARM)=1516.126 E(CDIH)=12.727 E(NCS )=0.000 E(NOE )=16.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.545 E(kin)=103.092 temperature=7.183 | | Etotal =143.837 grad(E)=0.599 E(BOND)=123.882 E(ANGL)=69.905 | | E(DIHE)=2.252 E(IMPR)=4.750 E(VDW )=21.956 E(ELEC)=101.977 | | E(HARM)=68.009 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=3.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4758.406 E(kin)=7054.418 temperature=491.512 | | Etotal =-11812.824 grad(E)=35.088 E(BOND)=2634.966 E(ANGL)=1869.259 | | E(DIHE)=525.289 E(IMPR)=143.800 E(VDW )=1447.049 E(ELEC)=-19943.908 | | E(HARM)=1478.958 E(CDIH)=12.663 E(NCS )=0.000 E(NOE )=19.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=813.808 E(kin)=301.792 temperature=21.027 | | Etotal =622.359 grad(E)=1.187 E(BOND)=162.799 E(ANGL)=104.039 | | E(DIHE)=4.754 E(IMPR)=12.449 E(VDW )=83.604 E(ELEC)=226.088 | | E(HARM)=305.818 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=4.952 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.02985 -0.06075 -0.00559 ang. mom. [amu A/ps] : -49930.60108 -97355.25115 32105.62929 kin. ener. [Kcal/mol] : 1.32732 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.02643 0.04422 -0.02972 ang. mom. [amu A/ps] : 213958.09807 177399.68905-154649.81064 kin. ener. [Kcal/mol] : 1.01753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/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 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 650459 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)=-5291.001 E(kin)=7136.050 temperature=497.200 | | Etotal =-12427.051 grad(E)=33.404 E(BOND)=2453.004 E(ANGL)=1755.439 | | E(DIHE)=1576.260 E(IMPR)=145.437 E(VDW )=1444.555 E(ELEC)=-19848.021 | | E(HARM)=0.000 E(CDIH)=22.917 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4234.927 E(kin)=7059.550 temperature=491.869 | | Etotal =-11294.477 grad(E)=34.658 E(BOND)=2529.175 E(ANGL)=2059.179 | | E(DIHE)=1431.357 E(IMPR)=161.181 E(VDW )=1195.698 E(ELEC)=-18704.868 | | E(HARM)=0.000 E(CDIH)=11.781 E(NCS )=0.000 E(NOE )=22.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4709.700 E(kin)=7044.046 temperature=490.789 | | Etotal =-11753.746 grad(E)=33.988 E(BOND)=2573.670 E(ANGL)=1933.398 | | E(DIHE)=1488.025 E(IMPR)=152.346 E(VDW )=1469.724 E(ELEC)=-19404.636 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=19.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=375.393 E(kin)=97.588 temperature=6.799 | | Etotal =364.275 grad(E)=0.457 E(BOND)=123.998 E(ANGL)=79.837 | | E(DIHE)=38.989 E(IMPR)=5.938 E(VDW )=140.773 E(ELEC)=383.131 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=2.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3447.532 E(kin)=7061.634 temperature=492.015 | | Etotal =-10509.167 grad(E)=35.731 E(BOND)=2611.147 E(ANGL)=2120.340 | | E(DIHE)=1512.164 E(IMPR)=191.245 E(VDW )=479.617 E(ELEC)=-17459.817 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=20.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3875.334 E(kin)=7080.709 temperature=493.344 | | Etotal =-10956.044 grad(E)=34.915 E(BOND)=2628.998 E(ANGL)=2085.937 | | E(DIHE)=1460.952 E(IMPR)=184.016 E(VDW )=753.738 E(ELEC)=-18109.311 | | E(HARM)=0.000 E(CDIH)=13.918 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.501 E(kin)=66.335 temperature=4.622 | | Etotal =259.766 grad(E)=0.450 E(BOND)=115.717 E(ANGL)=45.072 | | E(DIHE)=20.019 E(IMPR)=8.357 E(VDW )=212.081 E(ELEC)=386.644 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4292.517 E(kin)=7062.378 temperature=492.066 | | Etotal =-11354.895 grad(E)=34.452 E(BOND)=2601.334 E(ANGL)=2009.667 | | E(DIHE)=1474.489 E(IMPR)=168.181 E(VDW )=1111.731 E(ELEC)=-18756.974 | | E(HARM)=0.000 E(CDIH)=14.220 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 100 steps ----------------------- | E(kin)+E(total)=521.533 E(kin)=85.428 temperature=5.952 | | Etotal =509.087 grad(E)=0.649 E(BOND)=123.079 E(ANGL)=100.099 | | E(DIHE)=33.818 E(IMPR)=17.416 E(VDW )=400.695 E(ELEC)=753.398 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2999.946 E(kin)=7141.459 temperature=497.576 | | Etotal =-10141.404 grad(E)=36.186 E(BOND)=2594.399 E(ANGL)=2250.611 | | E(DIHE)=1526.031 E(IMPR)=200.655 E(VDW )=411.076 E(ELEC)=-17159.646 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=21.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3240.574 E(kin)=7124.039 temperature=496.363 | | Etotal =-10364.614 grad(E)=35.586 E(BOND)=2695.946 E(ANGL)=2163.822 | | E(DIHE)=1530.011 E(IMPR)=191.063 E(VDW )=395.421 E(ELEC)=-17380.701 | | E(HARM)=0.000 E(CDIH)=18.557 E(NCS )=0.000 E(NOE )=21.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.509 E(kin)=65.818 temperature=4.586 | | Etotal =148.715 grad(E)=0.382 E(BOND)=107.648 E(ANGL)=44.861 | | E(DIHE)=17.402 E(IMPR)=10.097 E(VDW )=38.960 E(ELEC)=132.268 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3941.869 E(kin)=7082.932 temperature=493.499 | | Etotal =-11024.801 grad(E)=34.830 E(BOND)=2632.871 E(ANGL)=2061.052 | | E(DIHE)=1492.996 E(IMPR)=175.808 E(VDW )=872.961 E(ELEC)=-18298.216 | | E(HARM)=0.000 E(CDIH)=15.666 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=657.639 E(kin)=84.582 temperature=5.893 | | Etotal =630.932 grad(E)=0.784 E(BOND)=126.297 E(ANGL)=112.390 | | E(DIHE)=39.350 E(IMPR)=18.776 E(VDW )=470.708 E(ELEC)=897.304 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2956.204 E(kin)=7201.944 temperature=501.791 | | Etotal =-10158.148 grad(E)=36.115 E(BOND)=2628.014 E(ANGL)=2231.094 | | E(DIHE)=1529.080 E(IMPR)=207.038 E(VDW )=352.292 E(ELEC)=-17140.420 | | E(HARM)=0.000 E(CDIH)=14.407 E(NCS )=0.000 E(NOE )=20.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2935.407 E(kin)=7175.196 temperature=499.927 | | Etotal =-10110.603 grad(E)=35.861 E(BOND)=2714.418 E(ANGL)=2220.766 | | E(DIHE)=1516.622 E(IMPR)=207.275 E(VDW )=410.376 E(ELEC)=-17218.699 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=20.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.127 E(kin)=79.051 temperature=5.508 | | Etotal =80.450 grad(E)=0.448 E(BOND)=122.983 E(ANGL)=52.867 | | E(DIHE)=10.306 E(IMPR)=8.985 E(VDW )=21.868 E(ELEC)=86.695 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3690.254 E(kin)=7105.998 temperature=495.106 | | Etotal =-10796.252 grad(E)=35.088 E(BOND)=2653.258 E(ANGL)=2100.981 | | E(DIHE)=1498.903 E(IMPR)=183.675 E(VDW )=757.315 E(ELEC)=-18028.337 | | E(HARM)=0.000 E(CDIH)=16.171 E(NCS )=0.000 E(NOE )=21.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=717.315 E(kin)=92.326 temperature=6.433 | | Etotal =675.929 grad(E)=0.843 E(BOND)=130.350 E(ANGL)=122.291 | | E(DIHE)=35.952 E(IMPR)=21.685 E(VDW )=454.331 E(ELEC)=907.882 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=5.043 | | 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 626193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2920.974 E(kin)=7201.134 temperature=501.734 | | Etotal =-10122.109 grad(E)=35.412 E(BOND)=2611.776 E(ANGL)=2242.334 | | E(DIHE)=1491.640 E(IMPR)=205.997 E(VDW )=476.701 E(ELEC)=-17203.639 | | E(HARM)=0.000 E(CDIH)=24.377 E(NCS )=0.000 E(NOE )=28.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2963.637 E(kin)=7168.808 temperature=499.482 | | Etotal =-10132.445 grad(E)=35.865 E(BOND)=2720.043 E(ANGL)=2215.851 | | E(DIHE)=1503.322 E(IMPR)=201.492 E(VDW )=412.115 E(ELEC)=-17227.678 | | E(HARM)=0.000 E(CDIH)=18.666 E(NCS )=0.000 E(NOE )=23.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.973 E(kin)=77.367 temperature=5.390 | | Etotal =85.803 grad(E)=0.574 E(BOND)=113.152 E(ANGL)=57.588 | | E(DIHE)=10.265 E(IMPR)=5.915 E(VDW )=49.230 E(ELEC)=78.883 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=5.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3544.930 E(kin)=7118.560 temperature=495.981 | | Etotal =-10663.490 grad(E)=35.243 E(BOND)=2666.615 E(ANGL)=2123.955 | | E(DIHE)=1499.787 E(IMPR)=187.239 E(VDW )=688.275 E(ELEC)=-17868.205 | | E(HARM)=0.000 E(CDIH)=16.670 E(NCS )=0.000 E(NOE )=22.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=704.513 E(kin)=92.992 temperature=6.479 | | Etotal =661.422 grad(E)=0.855 E(BOND)=129.874 E(ANGL)=121.403 | | E(DIHE)=32.531 E(IMPR)=20.832 E(VDW )=429.748 E(ELEC)=873.620 | | E(HARM)=0.000 E(CDIH)=5.132 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 622252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2994.374 E(kin)=7149.175 temperature=498.114 | | Etotal =-10143.549 grad(E)=35.707 E(BOND)=2614.444 E(ANGL)=2207.279 | | E(DIHE)=1478.678 E(IMPR)=195.435 E(VDW )=409.115 E(ELEC)=-17090.356 | | E(HARM)=0.000 E(CDIH)=20.238 E(NCS )=0.000 E(NOE )=21.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2987.025 E(kin)=7185.792 temperature=500.665 | | Etotal =-10172.816 grad(E)=35.830 E(BOND)=2709.863 E(ANGL)=2214.703 | | E(DIHE)=1465.935 E(IMPR)=199.317 E(VDW )=480.109 E(ELEC)=-17289.480 | | E(HARM)=0.000 E(CDIH)=19.323 E(NCS )=0.000 E(NOE )=27.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.226 E(kin)=66.829 temperature=4.656 | | Etotal =78.684 grad(E)=0.477 E(BOND)=106.833 E(ANGL)=54.235 | | E(DIHE)=11.109 E(IMPR)=4.656 E(VDW )=26.718 E(ELEC)=100.819 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3451.946 E(kin)=7129.765 temperature=496.762 | | Etotal =-10581.711 grad(E)=35.341 E(BOND)=2673.823 E(ANGL)=2139.079 | | E(DIHE)=1494.145 E(IMPR)=189.252 E(VDW )=653.581 E(ELEC)=-17771.751 | | E(HARM)=0.000 E(CDIH)=17.112 E(NCS )=0.000 E(NOE )=23.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=676.227 E(kin)=92.620 temperature=6.453 | | Etotal =631.693 grad(E)=0.834 E(BOND)=127.350 E(ANGL)=117.967 | | E(DIHE)=32.582 E(IMPR)=19.635 E(VDW )=400.051 E(ELEC)=827.177 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=5.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2915.041 E(kin)=7218.216 temperature=502.924 | | Etotal =-10133.257 grad(E)=35.920 E(BOND)=2627.426 E(ANGL)=2203.685 | | E(DIHE)=1474.003 E(IMPR)=185.095 E(VDW )=453.624 E(ELEC)=-17121.791 | | E(HARM)=0.000 E(CDIH)=19.912 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2942.932 E(kin)=7167.571 temperature=499.396 | | Etotal =-10110.503 grad(E)=35.859 E(BOND)=2716.988 E(ANGL)=2200.197 | | E(DIHE)=1479.839 E(IMPR)=191.511 E(VDW )=430.602 E(ELEC)=-17177.705 | | E(HARM)=0.000 E(CDIH)=22.520 E(NCS )=0.000 E(NOE )=25.544 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.247 E(kin)=52.394 temperature=3.651 | | Etotal =50.680 grad(E)=0.332 E(BOND)=102.202 E(ANGL)=35.366 | | E(DIHE)=7.149 E(IMPR)=4.378 E(VDW )=19.001 E(ELEC)=73.771 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3379.230 E(kin)=7135.166 temperature=497.138 | | Etotal =-10514.396 grad(E)=35.415 E(BOND)=2679.990 E(ANGL)=2147.811 | | E(DIHE)=1492.101 E(IMPR)=189.574 E(VDW )=621.727 E(ELEC)=-17686.887 | | E(HARM)=0.000 E(CDIH)=17.885 E(NCS )=0.000 E(NOE )=23.405 | | 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 350 steps ----------------------- | E(kin)+E(total)=650.935 E(kin)=88.995 temperature=6.201 | | Etotal =607.936 grad(E)=0.803 E(BOND)=124.986 E(ANGL)=112.090 | | E(DIHE)=30.697 E(IMPR)=18.271 E(VDW )=378.573 E(ELEC)=794.018 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=5.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2939.235 E(kin)=7171.378 temperature=499.661 | | Etotal =-10110.613 grad(E)=35.805 E(BOND)=2703.090 E(ANGL)=2206.401 | | E(DIHE)=1468.660 E(IMPR)=195.185 E(VDW )=451.807 E(ELEC)=-17176.256 | | E(HARM)=0.000 E(CDIH)=13.847 E(NCS )=0.000 E(NOE )=26.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2948.104 E(kin)=7179.146 temperature=500.202 | | Etotal =-10127.250 grad(E)=35.857 E(BOND)=2716.179 E(ANGL)=2195.854 | | E(DIHE)=1464.365 E(IMPR)=202.936 E(VDW )=455.910 E(ELEC)=-17202.725 | | E(HARM)=0.000 E(CDIH)=18.560 E(NCS )=0.000 E(NOE )=21.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.771 E(kin)=52.974 temperature=3.691 | | Etotal =55.419 grad(E)=0.280 E(BOND)=96.262 E(ANGL)=39.038 | | E(DIHE)=5.587 E(IMPR)=6.674 E(VDW )=14.664 E(ELEC)=81.950 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=4.845 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3325.339 E(kin)=7140.663 temperature=497.521 | | Etotal =-10466.003 grad(E)=35.470 E(BOND)=2684.513 E(ANGL)=2153.816 | | E(DIHE)=1488.634 E(IMPR)=191.245 E(VDW )=600.999 E(ELEC)=-17626.367 | | E(HARM)=0.000 E(CDIH)=17.969 E(NCS )=0.000 E(NOE )=23.188 | | 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 400 steps ----------------------- | E(kin)+E(total)=625.437 E(kin)=86.559 temperature=6.031 | | Etotal =583.237 grad(E)=0.771 E(BOND)=122.354 E(ANGL)=106.942 | | E(DIHE)=30.209 E(IMPR)=17.810 E(VDW )=358.381 E(ELEC)=760.352 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=5.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2969.824 E(kin)=7194.085 temperature=501.243 | | Etotal =-10163.909 grad(E)=35.633 E(BOND)=2733.854 E(ANGL)=2190.878 | | E(DIHE)=1469.071 E(IMPR)=194.566 E(VDW )=464.778 E(ELEC)=-17246.995 | | E(HARM)=0.000 E(CDIH)=15.558 E(NCS )=0.000 E(NOE )=14.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2965.387 E(kin)=7180.540 temperature=500.299 | | Etotal =-10145.926 grad(E)=35.765 E(BOND)=2716.219 E(ANGL)=2169.007 | | E(DIHE)=1469.504 E(IMPR)=196.472 E(VDW )=493.251 E(ELEC)=-17228.586 | | E(HARM)=0.000 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=21.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.551 E(kin)=58.378 temperature=4.067 | | Etotal =57.203 grad(E)=0.183 E(BOND)=106.028 E(ANGL)=32.583 | | E(DIHE)=7.703 E(IMPR)=7.229 E(VDW )=31.550 E(ELEC)=74.541 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=5.671 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3285.344 E(kin)=7145.094 temperature=497.830 | | Etotal =-10430.439 grad(E)=35.503 E(BOND)=2688.036 E(ANGL)=2155.504 | | E(DIHE)=1486.508 E(IMPR)=191.825 E(VDW )=589.027 E(ELEC)=-17582.169 | | E(HARM)=0.000 E(CDIH)=17.824 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=600.485 E(kin)=84.827 temperature=5.910 | | Etotal =559.331 grad(E)=0.736 E(BOND)=121.059 E(ANGL)=101.522 | | E(DIHE)=29.222 E(IMPR)=17.042 E(VDW )=339.740 E(ELEC)=728.109 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2824.625 E(kin)=7135.051 temperature=497.130 | | Etotal =-9959.676 grad(E)=36.000 E(BOND)=2859.917 E(ANGL)=2180.524 | | E(DIHE)=1450.982 E(IMPR)=214.559 E(VDW )=496.310 E(ELEC)=-17203.745 | | E(HARM)=0.000 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=29.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2882.137 E(kin)=7157.714 temperature=498.709 | | Etotal =-10039.852 grad(E)=35.839 E(BOND)=2706.709 E(ANGL)=2195.685 | | E(DIHE)=1468.695 E(IMPR)=210.872 E(VDW )=459.266 E(ELEC)=-17125.041 | | E(HARM)=0.000 E(CDIH)=17.504 E(NCS )=0.000 E(NOE )=26.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.004 E(kin)=47.846 temperature=3.334 | | Etotal =70.322 grad(E)=0.175 E(BOND)=90.433 E(ANGL)=29.222 | | E(DIHE)=12.854 E(IMPR)=11.324 E(VDW )=29.314 E(ELEC)=89.467 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=4.459 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3245.024 E(kin)=7146.356 temperature=497.918 | | Etotal =-10391.380 grad(E)=35.537 E(BOND)=2689.903 E(ANGL)=2159.522 | | E(DIHE)=1484.727 E(IMPR)=193.730 E(VDW )=576.051 E(ELEC)=-17536.456 | | E(HARM)=0.000 E(CDIH)=17.792 E(NCS )=0.000 E(NOE )=23.351 | | 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 500 steps ----------------------- | E(kin)+E(total)=582.690 E(kin)=81.972 temperature=5.711 | | Etotal =543.866 grad(E)=0.707 E(BOND)=118.486 E(ANGL)=97.502 | | E(DIHE)=28.523 E(IMPR)=17.518 E(VDW )=324.780 E(ELEC)=704.795 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=5.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2861.664 E(kin)=7188.706 temperature=500.868 | | Etotal =-10050.369 grad(E)=35.400 E(BOND)=2781.638 E(ANGL)=2200.363 | | E(DIHE)=1458.599 E(IMPR)=210.896 E(VDW )=408.862 E(ELEC)=-17140.484 | | E(HARM)=0.000 E(CDIH)=10.729 E(NCS )=0.000 E(NOE )=19.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2848.321 E(kin)=7180.947 temperature=500.328 | | Etotal =-10029.268 grad(E)=35.813 E(BOND)=2720.173 E(ANGL)=2206.552 | | E(DIHE)=1467.655 E(IMPR)=211.653 E(VDW )=414.098 E(ELEC)=-17091.936 | | E(HARM)=0.000 E(CDIH)=14.951 E(NCS )=0.000 E(NOE )=27.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.002 E(kin)=46.017 temperature=3.206 | | Etotal =47.733 grad(E)=0.263 E(BOND)=88.129 E(ANGL)=41.398 | | E(DIHE)=10.739 E(IMPR)=13.128 E(VDW )=46.538 E(ELEC)=76.853 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=3.391 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3208.960 E(kin)=7149.501 temperature=498.137 | | Etotal =-10358.461 grad(E)=35.562 E(BOND)=2692.655 E(ANGL)=2163.797 | | E(DIHE)=1483.175 E(IMPR)=195.359 E(VDW )=561.328 E(ELEC)=-17496.045 | | E(HARM)=0.000 E(CDIH)=17.534 E(NCS )=0.000 E(NOE )=23.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=567.200 E(kin)=79.999 temperature=5.574 | | Etotal =529.098 grad(E)=0.684 E(BOND)=116.381 E(ANGL)=94.768 | | E(DIHE)=27.824 E(IMPR)=17.922 E(VDW )=313.461 E(ELEC)=684.430 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=5.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2721.054 E(kin)=7086.257 temperature=493.730 | | Etotal =-9807.311 grad(E)=36.256 E(BOND)=2815.088 E(ANGL)=2278.267 | | E(DIHE)=1464.222 E(IMPR)=233.548 E(VDW )=365.947 E(ELEC)=-17010.387 | | E(HARM)=0.000 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=33.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2776.932 E(kin)=7158.099 temperature=498.736 | | Etotal =-9935.031 grad(E)=35.832 E(BOND)=2701.013 E(ANGL)=2208.210 | | E(DIHE)=1461.123 E(IMPR)=229.738 E(VDW )=388.314 E(ELEC)=-16968.742 | | E(HARM)=0.000 E(CDIH)=17.087 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 50 steps ----------------------- | E(kin)+E(total)=30.783 E(kin)=42.560 temperature=2.965 | | Etotal =47.356 grad(E)=0.246 E(BOND)=77.694 E(ANGL)=34.991 | | E(DIHE)=7.665 E(IMPR)=6.899 E(VDW )=27.479 E(ELEC)=69.432 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3172.957 E(kin)=7150.217 temperature=498.187 | | Etotal =-10323.175 grad(E)=35.584 E(BOND)=2693.352 E(ANGL)=2167.498 | | E(DIHE)=1481.337 E(IMPR)=198.224 E(VDW )=546.910 E(ELEC)=-17452.103 | | E(HARM)=0.000 E(CDIH)=17.497 E(NCS )=0.000 E(NOE )=24.110 | | 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 600 steps ----------------------- | E(kin)+E(total)=556.096 E(kin)=77.609 temperature=5.407 | | Etotal =520.095 grad(E)=0.663 E(BOND)=113.685 E(ANGL)=92.116 | | E(DIHE)=27.418 E(IMPR)=19.715 E(VDW )=304.005 E(ELEC)=671.602 | | E(HARM)=0.000 E(CDIH)=5.472 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 | ------------------------------------------------------------------------------- NBONDS: found 607615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2647.177 E(kin)=7201.644 temperature=501.770 | | Etotal =-9848.821 grad(E)=35.843 E(BOND)=2788.566 E(ANGL)=2220.969 | | E(DIHE)=1472.628 E(IMPR)=213.678 E(VDW )=290.567 E(ELEC)=-16877.499 | | E(HARM)=0.000 E(CDIH)=19.626 E(NCS )=0.000 E(NOE )=22.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.814 E(kin)=7169.459 temperature=499.527 | | Etotal =-9831.273 grad(E)=35.933 E(BOND)=2714.781 E(ANGL)=2240.878 | | E(DIHE)=1474.141 E(IMPR)=226.304 E(VDW )=357.263 E(ELEC)=-16889.537 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=31.186 | | 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)=28.587 E(kin)=36.847 temperature=2.567 | | Etotal =40.058 grad(E)=0.130 E(BOND)=79.910 E(ANGL)=35.098 | | E(DIHE)=6.562 E(IMPR)=8.590 E(VDW )=48.911 E(ELEC)=80.622 | | E(HARM)=0.000 E(CDIH)=3.536 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3133.639 E(kin)=7151.697 temperature=498.290 | | Etotal =-10285.336 grad(E)=35.611 E(BOND)=2695.000 E(ANGL)=2173.143 | | E(DIHE)=1480.784 E(IMPR)=200.384 E(VDW )=532.322 E(ELEC)=-17408.829 | | E(HARM)=0.000 E(CDIH)=17.205 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=551.425 E(kin)=75.436 temperature=5.256 | | Etotal =516.716 grad(E)=0.644 E(BOND)=111.597 E(ANGL)=91.158 | | E(DIHE)=26.474 E(IMPR)=20.505 E(VDW )=296.728 E(ELEC)=662.816 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2725.060 E(kin)=7283.149 temperature=507.449 | | Etotal =-10008.209 grad(E)=35.606 E(BOND)=2700.021 E(ANGL)=2165.978 | | E(DIHE)=1467.734 E(IMPR)=209.086 E(VDW )=444.828 E(ELEC)=-17031.647 | | E(HARM)=0.000 E(CDIH)=11.339 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.065 E(kin)=7187.432 temperature=500.780 | | Etotal =-9874.498 grad(E)=35.888 E(BOND)=2706.276 E(ANGL)=2201.412 | | E(DIHE)=1475.310 E(IMPR)=205.184 E(VDW )=367.124 E(ELEC)=-16869.343 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=23.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.453 E(kin)=46.099 temperature=3.212 | | Etotal =54.751 grad(E)=0.215 E(BOND)=85.307 E(ANGL)=38.094 | | E(DIHE)=9.290 E(IMPR)=10.281 E(VDW )=49.736 E(ELEC)=81.858 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=2.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3101.741 E(kin)=7154.250 temperature=498.468 | | Etotal =-10255.991 grad(E)=35.631 E(BOND)=2695.806 E(ANGL)=2175.162 | | E(DIHE)=1480.393 E(IMPR)=200.727 E(VDW )=520.522 E(ELEC)=-17370.294 | | E(HARM)=0.000 E(CDIH)=17.128 E(NCS )=0.000 E(NOE )=24.566 | | 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 700 steps ----------------------- | E(kin)+E(total)=543.736 E(kin)=74.301 temperature=5.177 | | Etotal =509.248 grad(E)=0.628 E(BOND)=109.966 E(ANGL)=88.729 | | E(DIHE)=25.671 E(IMPR)=19.987 E(VDW )=289.388 E(ELEC)=654.009 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=5.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2720.943 E(kin)=7190.648 temperature=501.004 | | Etotal =-9911.591 grad(E)=35.579 E(BOND)=2738.344 E(ANGL)=2259.042 | | E(DIHE)=1485.084 E(IMPR)=204.401 E(VDW )=451.760 E(ELEC)=-17087.517 | | E(HARM)=0.000 E(CDIH)=11.279 E(NCS )=0.000 E(NOE )=26.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2746.875 E(kin)=7173.088 temperature=499.780 | | Etotal =-9919.964 grad(E)=35.859 E(BOND)=2694.693 E(ANGL)=2217.027 | | E(DIHE)=1479.619 E(IMPR)=211.684 E(VDW )=420.344 E(ELEC)=-16980.470 | | E(HARM)=0.000 E(CDIH)=14.971 E(NCS )=0.000 E(NOE )=22.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.838 E(kin)=32.127 temperature=2.238 | | Etotal =38.694 grad(E)=0.185 E(BOND)=83.706 E(ANGL)=34.991 | | E(DIHE)=9.429 E(IMPR)=9.397 E(VDW )=13.276 E(ELEC)=65.641 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3078.083 E(kin)=7155.506 temperature=498.555 | | Etotal =-10233.589 grad(E)=35.646 E(BOND)=2695.731 E(ANGL)=2177.953 | | E(DIHE)=1480.341 E(IMPR)=201.457 E(VDW )=513.844 E(ELEC)=-17344.306 | | E(HARM)=0.000 E(CDIH)=16.984 E(NCS )=0.000 E(NOE )=24.406 | | 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 750 steps ----------------------- | E(kin)+E(total)=532.737 E(kin)=72.412 temperature=5.045 | | Etotal =499.170 grad(E)=0.611 E(BOND)=108.414 E(ANGL)=86.825 | | E(DIHE)=24.920 E(IMPR)=19.652 E(VDW )=280.711 E(ELEC)=639.496 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2825.471 E(kin)=7224.502 temperature=503.362 | | Etotal =-10049.973 grad(E)=35.617 E(BOND)=2704.002 E(ANGL)=2180.957 | | E(DIHE)=1452.794 E(IMPR)=206.181 E(VDW )=556.202 E(ELEC)=-17193.947 | | E(HARM)=0.000 E(CDIH)=18.261 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)=-2769.211 E(kin)=7190.634 temperature=501.003 | | Etotal =-9959.845 grad(E)=35.840 E(BOND)=2695.851 E(ANGL)=2204.291 | | E(DIHE)=1474.995 E(IMPR)=209.525 E(VDW )=510.246 E(ELEC)=-17101.102 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=28.615 | | 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)=41.965 E(kin)=43.205 temperature=3.010 | | Etotal =59.348 grad(E)=0.274 E(BOND)=86.739 E(ANGL)=40.842 | | E(DIHE)=13.184 E(IMPR)=5.135 E(VDW )=46.231 E(ELEC)=88.940 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3058.778 E(kin)=7157.701 temperature=498.708 | | Etotal =-10216.480 grad(E)=35.658 E(BOND)=2695.739 E(ANGL)=2179.599 | | E(DIHE)=1480.007 E(IMPR)=201.962 E(VDW )=513.619 E(ELEC)=-17329.106 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=24.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=521.317 E(kin)=71.447 temperature=4.978 | | Etotal =488.066 grad(E)=0.597 E(BOND)=107.188 E(ANGL)=84.926 | | E(DIHE)=24.387 E(IMPR)=19.171 E(VDW )=272.044 E(ELEC)=622.379 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=5.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2945.981 E(kin)=7141.540 temperature=497.582 | | Etotal =-10087.521 grad(E)=35.918 E(BOND)=2721.569 E(ANGL)=2212.686 | | E(DIHE)=1436.365 E(IMPR)=203.330 E(VDW )=403.966 E(ELEC)=-17098.356 | | E(HARM)=0.000 E(CDIH)=16.580 E(NCS )=0.000 E(NOE )=16.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2910.309 E(kin)=7190.584 temperature=500.999 | | Etotal =-10100.892 grad(E)=35.668 E(BOND)=2675.757 E(ANGL)=2180.721 | | E(DIHE)=1441.610 E(IMPR)=211.777 E(VDW )=496.187 E(ELEC)=-17147.771 | | E(HARM)=0.000 E(CDIH)=18.196 E(NCS )=0.000 E(NOE )=22.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.484 E(kin)=48.175 temperature=3.357 | | Etotal =53.906 grad(E)=0.295 E(BOND)=90.309 E(ANGL)=33.328 | | E(DIHE)=7.665 E(IMPR)=4.325 E(VDW )=51.891 E(ELEC)=74.056 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=7.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3050.045 E(kin)=7159.636 temperature=498.843 | | Etotal =-10209.681 grad(E)=35.659 E(BOND)=2694.563 E(ANGL)=2179.665 | | E(DIHE)=1477.749 E(IMPR)=202.539 E(VDW )=512.593 E(ELEC)=-17318.439 | | E(HARM)=0.000 E(CDIH)=17.100 E(NCS )=0.000 E(NOE )=24.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=507.047 E(kin)=70.716 temperature=4.927 | | Etotal =474.454 grad(E)=0.584 E(BOND)=106.373 E(ANGL)=82.786 | | E(DIHE)=25.394 E(IMPR)=18.771 E(VDW )=264.253 E(ELEC)=605.568 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=5.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2807.875 E(kin)=7112.882 temperature=495.585 | | Etotal =-9920.758 grad(E)=35.945 E(BOND)=2602.522 E(ANGL)=2247.669 | | E(DIHE)=1461.217 E(IMPR)=219.293 E(VDW )=459.884 E(ELEC)=-16958.593 | | E(HARM)=0.000 E(CDIH)=15.447 E(NCS )=0.000 E(NOE )=31.802 | | 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)=-2913.057 E(kin)=7158.491 temperature=498.763 | | Etotal =-10071.548 grad(E)=35.546 E(BOND)=2663.661 E(ANGL)=2161.976 | | E(DIHE)=1450.804 E(IMPR)=210.386 E(VDW )=396.754 E(ELEC)=-16991.719 | | E(HARM)=0.000 E(CDIH)=15.052 E(NCS )=0.000 E(NOE )=21.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.485 E(kin)=51.210 temperature=3.568 | | Etotal =78.936 grad(E)=0.290 E(BOND)=86.516 E(ANGL)=37.939 | | E(DIHE)=10.590 E(IMPR)=6.830 E(VDW )=42.683 E(ELEC)=62.941 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=4.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3042.434 E(kin)=7159.572 temperature=498.838 | | Etotal =-10202.006 grad(E)=35.652 E(BOND)=2692.847 E(ANGL)=2178.683 | | E(DIHE)=1476.252 E(IMPR)=202.975 E(VDW )=506.158 E(ELEC)=-17300.288 | | E(HARM)=0.000 E(CDIH)=16.986 E(NCS )=0.000 E(NOE )=24.382 | | 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 900 steps ----------------------- | E(kin)+E(total)=493.914 E(kin)=69.776 temperature=4.862 | | Etotal =462.545 grad(E)=0.572 E(BOND)=105.605 E(ANGL)=81.050 | | E(DIHE)=25.560 E(IMPR)=18.401 E(VDW )=258.371 E(ELEC)=593.432 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2833.052 E(kin)=7179.432 temperature=500.222 | | Etotal =-10012.483 grad(E)=35.851 E(BOND)=2584.267 E(ANGL)=2230.227 | | E(DIHE)=1445.022 E(IMPR)=218.629 E(VDW )=507.224 E(ELEC)=-17032.164 | | E(HARM)=0.000 E(CDIH)=14.172 E(NCS )=0.000 E(NOE )=20.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.775 E(kin)=7181.757 temperature=500.384 | | Etotal =-10005.532 grad(E)=35.590 E(BOND)=2661.136 E(ANGL)=2195.200 | | E(DIHE)=1452.954 E(IMPR)=223.185 E(VDW )=466.877 E(ELEC)=-17047.955 | | E(HARM)=0.000 E(CDIH)=14.563 E(NCS )=0.000 E(NOE )=28.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.612 E(kin)=45.795 temperature=3.191 | | Etotal =51.741 grad(E)=0.174 E(BOND)=78.135 E(ANGL)=39.306 | | E(DIHE)=6.186 E(IMPR)=7.057 E(VDW )=21.999 E(ELEC)=75.062 | | E(HARM)=0.000 E(CDIH)=4.547 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 950 steps ----------------------------- | E(kin)+E(total)=-3030.926 E(kin)=7160.740 temperature=498.920 | | Etotal =-10191.666 grad(E)=35.649 E(BOND)=2691.178 E(ANGL)=2179.552 | | E(DIHE)=1475.025 E(IMPR)=204.039 E(VDW )=504.090 E(ELEC)=-17287.007 | | E(HARM)=0.000 E(CDIH)=16.859 E(NCS )=0.000 E(NOE )=24.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=483.272 E(kin)=68.902 temperature=4.801 | | Etotal =452.497 grad(E)=0.558 E(BOND)=104.580 E(ANGL)=79.488 | | E(DIHE)=25.456 E(IMPR)=18.541 E(VDW )=251.683 E(ELEC)=580.601 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=5.671 | | 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 616764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2845.531 E(kin)=7227.127 temperature=503.545 | | Etotal =-10072.658 grad(E)=35.336 E(BOND)=2480.027 E(ANGL)=2229.348 | | E(DIHE)=1451.694 E(IMPR)=217.457 E(VDW )=494.652 E(ELEC)=-16987.338 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=29.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2810.013 E(kin)=7177.423 temperature=500.082 | | Etotal =-9987.436 grad(E)=35.558 E(BOND)=2666.358 E(ANGL)=2215.518 | | E(DIHE)=1444.204 E(IMPR)=209.988 E(VDW )=529.081 E(ELEC)=-17092.596 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=25.201 | | 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)=28.904 E(kin)=50.829 temperature=3.541 | | Etotal =55.200 grad(E)=0.249 E(BOND)=87.882 E(ANGL)=39.335 | | E(DIHE)=12.883 E(IMPR)=7.339 E(VDW )=23.437 E(ELEC)=67.090 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=4.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3019.880 E(kin)=7161.574 temperature=498.978 | | Etotal =-10181.454 grad(E)=35.645 E(BOND)=2689.937 E(ANGL)=2181.350 | | E(DIHE)=1473.484 E(IMPR)=204.336 E(VDW )=505.340 E(ELEC)=-17277.287 | | E(HARM)=0.000 E(CDIH)=16.756 E(NCS )=0.000 E(NOE )=24.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=473.533 E(kin)=68.209 temperature=4.752 | | Etotal =443.451 grad(E)=0.547 E(BOND)=103.950 E(ANGL)=78.366 | | E(DIHE)=25.866 E(IMPR)=18.192 E(VDW )=245.427 E(ELEC)=567.682 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=5.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2825.488 E(kin)=7198.040 temperature=501.519 | | Etotal =-10023.528 grad(E)=35.344 E(BOND)=2575.970 E(ANGL)=2219.161 | | E(DIHE)=1446.320 E(IMPR)=215.370 E(VDW )=487.228 E(ELEC)=-17007.453 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=22.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2845.975 E(kin)=7172.801 temperature=499.760 | | Etotal =-10018.776 grad(E)=35.562 E(BOND)=2676.578 E(ANGL)=2179.763 | | E(DIHE)=1438.124 E(IMPR)=202.248 E(VDW )=485.869 E(ELEC)=-17044.750 | | E(HARM)=0.000 E(CDIH)=17.531 E(NCS )=0.000 E(NOE )=25.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.392 E(kin)=49.540 temperature=3.452 | | Etotal =53.727 grad(E)=0.163 E(BOND)=89.982 E(ANGL)=37.386 | | E(DIHE)=9.772 E(IMPR)=8.890 E(VDW )=17.397 E(ELEC)=67.039 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=1.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3011.599 E(kin)=7162.108 temperature=499.015 | | Etotal =-10173.708 grad(E)=35.641 E(BOND)=2689.301 E(ANGL)=2181.275 | | E(DIHE)=1471.800 E(IMPR)=204.237 E(VDW )=504.413 E(ELEC)=-17266.213 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=24.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=463.650 E(kin)=67.480 temperature=4.702 | | Etotal =434.307 grad(E)=0.536 E(BOND)=103.367 E(ANGL)=76.912 | | E(DIHE)=26.428 E(IMPR)=17.865 E(VDW )=239.578 E(ELEC)=556.402 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=5.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2887.430 E(kin)=7166.376 temperature=499.312 | | Etotal =-10053.806 grad(E)=35.452 E(BOND)=2622.369 E(ANGL)=2127.333 | | E(DIHE)=1456.851 E(IMPR)=228.553 E(VDW )=490.683 E(ELEC)=-17013.361 | | E(HARM)=0.000 E(CDIH)=16.514 E(NCS )=0.000 E(NOE )=17.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.838 E(kin)=7184.185 temperature=500.553 | | Etotal =-10007.023 grad(E)=35.571 E(BOND)=2689.681 E(ANGL)=2181.326 | | E(DIHE)=1451.119 E(IMPR)=209.696 E(VDW )=507.494 E(ELEC)=-17080.340 | | E(HARM)=0.000 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=19.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.257 E(kin)=44.122 temperature=3.074 | | Etotal =50.298 grad(E)=0.172 E(BOND)=80.242 E(ANGL)=42.759 | | E(DIHE)=4.547 E(IMPR)=7.544 E(VDW )=11.062 E(ELEC)=56.419 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3003.019 E(kin)=7163.112 temperature=499.085 | | Etotal =-10166.131 grad(E)=35.638 E(BOND)=2689.318 E(ANGL)=2181.277 | | E(DIHE)=1470.860 E(IMPR)=204.485 E(VDW )=504.553 E(ELEC)=-17257.765 | | E(HARM)=0.000 E(CDIH)=16.706 E(NCS )=0.000 E(NOE )=24.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=454.716 E(kin)=66.754 temperature=4.651 | | Etotal =425.875 grad(E)=0.525 E(BOND)=102.429 E(ANGL)=75.695 | | E(DIHE)=26.195 E(IMPR)=17.565 E(VDW )=234.083 E(ELEC)=545.120 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2959.911 E(kin)=7180.532 temperature=500.299 | | Etotal =-10140.443 grad(E)=35.338 E(BOND)=2573.509 E(ANGL)=2184.782 | | E(DIHE)=1464.637 E(IMPR)=201.396 E(VDW )=470.234 E(ELEC)=-17065.561 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=23.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2900.659 E(kin)=7184.469 temperature=500.573 | | Etotal =-10085.127 grad(E)=35.402 E(BOND)=2664.589 E(ANGL)=2166.487 | | E(DIHE)=1461.288 E(IMPR)=206.398 E(VDW )=482.908 E(ELEC)=-17104.048 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=22.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.080 E(kin)=53.245 temperature=3.710 | | Etotal =69.868 grad(E)=0.224 E(BOND)=79.902 E(ANGL)=33.163 | | E(DIHE)=11.985 E(IMPR)=10.766 E(VDW )=23.842 E(ELEC)=61.351 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2998.569 E(kin)=7164.040 temperature=499.150 | | Etotal =-10162.609 grad(E)=35.627 E(BOND)=2688.243 E(ANGL)=2180.634 | | E(DIHE)=1470.444 E(IMPR)=204.568 E(VDW )=503.612 E(ELEC)=-17251.081 | | E(HARM)=0.000 E(CDIH)=16.621 E(NCS )=0.000 E(NOE )=24.350 | | 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 1150 steps ----------------------- | E(kin)+E(total)=445.319 E(kin)=66.367 temperature=4.624 | | Etotal =417.096 grad(E)=0.518 E(BOND)=101.679 E(ANGL)=74.414 | | E(DIHE)=25.815 E(IMPR)=17.329 E(VDW )=229.034 E(ELEC)=534.211 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=5.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2925.999 E(kin)=7096.673 temperature=494.456 | | Etotal =-10022.672 grad(E)=35.666 E(BOND)=2611.112 E(ANGL)=2205.228 | | E(DIHE)=1442.269 E(IMPR)=200.347 E(VDW )=438.534 E(ELEC)=-16959.810 | | E(HARM)=0.000 E(CDIH)=14.783 E(NCS )=0.000 E(NOE )=24.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2974.671 E(kin)=7171.274 temperature=499.654 | | Etotal =-10145.945 grad(E)=35.305 E(BOND)=2652.381 E(ANGL)=2136.922 | | E(DIHE)=1452.348 E(IMPR)=196.836 E(VDW )=430.543 E(ELEC)=-17056.765 | | E(HARM)=0.000 E(CDIH)=17.165 E(NCS )=0.000 E(NOE )=24.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.820 E(kin)=47.475 temperature=3.308 | | Etotal =52.412 grad(E)=0.235 E(BOND)=70.425 E(ANGL)=43.191 | | E(DIHE)=11.108 E(IMPR)=4.673 E(VDW )=12.136 E(ELEC)=57.349 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=4.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2997.573 E(kin)=7164.342 temperature=499.171 | | Etotal =-10161.915 grad(E)=35.614 E(BOND)=2686.748 E(ANGL)=2178.813 | | E(DIHE)=1469.690 E(IMPR)=204.246 E(VDW )=500.567 E(ELEC)=-17242.985 | | E(HARM)=0.000 E(CDIH)=16.644 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=435.990 E(kin)=65.705 temperature=4.578 | | Etotal =408.467 grad(E)=0.513 E(BOND)=100.825 E(ANGL)=73.897 | | E(DIHE)=25.629 E(IMPR)=17.061 E(VDW )=224.700 E(ELEC)=524.534 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=5.483 | | 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 617340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2840.291 E(kin)=7198.792 temperature=501.571 | | Etotal =-10039.083 grad(E)=35.455 E(BOND)=2584.396 E(ANGL)=2115.921 | | E(DIHE)=1437.966 E(IMPR)=223.279 E(VDW )=381.988 E(ELEC)=-16824.711 | | E(HARM)=0.000 E(CDIH)=14.387 E(NCS )=0.000 E(NOE )=27.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2893.453 E(kin)=7167.726 temperature=499.407 | | Etotal =-10061.179 grad(E)=35.476 E(BOND)=2665.412 E(ANGL)=2145.638 | | E(DIHE)=1445.960 E(IMPR)=206.115 E(VDW )=401.252 E(ELEC)=-16971.377 | | E(HARM)=0.000 E(CDIH)=17.569 E(NCS )=0.000 E(NOE )=28.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.441 E(kin)=36.230 temperature=2.524 | | Etotal =44.098 grad(E)=0.151 E(BOND)=61.671 E(ANGL)=27.380 | | E(DIHE)=8.545 E(IMPR)=5.570 E(VDW )=27.237 E(ELEC)=66.573 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=2.629 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2993.408 E(kin)=7164.477 temperature=499.180 | | Etotal =-10157.885 grad(E)=35.608 E(BOND)=2685.895 E(ANGL)=2177.486 | | E(DIHE)=1468.741 E(IMPR)=204.321 E(VDW )=496.595 E(ELEC)=-17232.120 | | E(HARM)=0.000 E(CDIH)=16.681 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=427.696 E(kin)=64.787 temperature=4.514 | | Etotal =400.798 grad(E)=0.504 E(BOND)=99.643 E(ANGL)=72.901 | | E(DIHE)=25.596 E(IMPR)=16.758 E(VDW )=221.086 E(ELEC)=516.856 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=5.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2789.319 E(kin)=7209.456 temperature=502.314 | | Etotal =-9998.775 grad(E)=35.524 E(BOND)=2599.931 E(ANGL)=2142.240 | | E(DIHE)=1438.430 E(IMPR)=199.772 E(VDW )=409.452 E(ELEC)=-16830.735 | | E(HARM)=0.000 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=22.473 | | 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)=-2773.502 E(kin)=7171.524 temperature=499.671 | | Etotal =-9945.026 grad(E)=35.615 E(BOND)=2676.042 E(ANGL)=2144.800 | | E(DIHE)=1439.927 E(IMPR)=204.333 E(VDW )=431.669 E(ELEC)=-16880.936 | | E(HARM)=0.000 E(CDIH)=14.789 E(NCS )=0.000 E(NOE )=24.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.682 E(kin)=50.255 temperature=3.501 | | Etotal =58.967 grad(E)=0.236 E(BOND)=61.704 E(ANGL)=27.135 | | E(DIHE)=4.607 E(IMPR)=7.012 E(VDW )=23.426 E(ELEC)=51.348 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=4.494 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2984.950 E(kin)=7164.748 temperature=499.199 | | Etotal =-10149.699 grad(E)=35.609 E(BOND)=2685.516 E(ANGL)=2176.228 | | E(DIHE)=1467.633 E(IMPR)=204.321 E(VDW )=494.097 E(ELEC)=-17218.613 | | E(HARM)=0.000 E(CDIH)=16.608 E(NCS )=0.000 E(NOE )=24.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=421.604 E(kin)=64.303 temperature=4.480 | | Etotal =395.310 grad(E)=0.497 E(BOND)=98.473 E(ANGL)=71.958 | | E(DIHE)=25.719 E(IMPR)=16.490 E(VDW )=217.200 E(ELEC)=511.398 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=5.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2824.435 E(kin)=7048.095 temperature=491.071 | | Etotal =-9872.530 grad(E)=35.777 E(BOND)=2691.679 E(ANGL)=2211.685 | | E(DIHE)=1449.293 E(IMPR)=221.735 E(VDW )=342.997 E(ELEC)=-16835.707 | | E(HARM)=0.000 E(CDIH)=19.025 E(NCS )=0.000 E(NOE )=26.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2812.654 E(kin)=7175.977 temperature=499.981 | | Etotal =-9988.631 grad(E)=35.476 E(BOND)=2656.660 E(ANGL)=2146.085 | | E(DIHE)=1452.700 E(IMPR)=211.592 E(VDW )=394.089 E(ELEC)=-16888.237 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=23.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.158 E(kin)=47.831 temperature=3.333 | | Etotal =48.003 grad(E)=0.209 E(BOND)=67.785 E(ANGL)=39.001 | | E(DIHE)=7.331 E(IMPR)=4.919 E(VDW )=25.710 E(ELEC)=55.244 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=4.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2978.569 E(kin)=7165.164 temperature=499.228 | | Etotal =-10143.733 grad(E)=35.604 E(BOND)=2684.447 E(ANGL)=2175.112 | | E(DIHE)=1467.080 E(IMPR)=204.590 E(VDW )=490.393 E(ELEC)=-17206.377 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=24.484 | | 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 1350 steps ----------------------- | E(kin)+E(total)=415.017 E(kin)=63.804 temperature=4.446 | | Etotal =389.221 grad(E)=0.490 E(BOND)=97.661 E(ANGL)=71.239 | | E(DIHE)=25.434 E(IMPR)=16.267 E(VDW )=214.033 E(ELEC)=505.814 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=5.403 | | 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 616582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2803.322 E(kin)=7143.037 temperature=497.686 | | Etotal =-9946.359 grad(E)=35.463 E(BOND)=2668.888 E(ANGL)=2163.768 | | E(DIHE)=1442.156 E(IMPR)=194.615 E(VDW )=472.563 E(ELEC)=-16924.692 | | E(HARM)=0.000 E(CDIH)=11.629 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2808.789 E(kin)=7176.493 temperature=500.017 | | Etotal =-9985.282 grad(E)=35.470 E(BOND)=2647.841 E(ANGL)=2174.641 | | E(DIHE)=1452.211 E(IMPR)=199.368 E(VDW )=427.609 E(ELEC)=-16930.483 | | E(HARM)=0.000 E(CDIH)=14.780 E(NCS )=0.000 E(NOE )=28.752 | | 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)=20.260 E(kin)=39.793 temperature=2.773 | | Etotal =43.263 grad(E)=0.299 E(BOND)=70.846 E(ANGL)=34.411 | | E(DIHE)=10.873 E(IMPR)=10.669 E(VDW )=42.428 E(ELEC)=46.086 | | E(HARM)=0.000 E(CDIH)=3.986 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2972.505 E(kin)=7165.569 temperature=499.256 | | Etotal =-10138.074 grad(E)=35.599 E(BOND)=2683.140 E(ANGL)=2175.095 | | E(DIHE)=1466.549 E(IMPR)=204.404 E(VDW )=488.151 E(ELEC)=-17196.524 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=24.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=408.772 E(kin)=63.139 temperature=4.399 | | Etotal =383.424 grad(E)=0.485 E(BOND)=97.069 E(ANGL)=70.257 | | E(DIHE)=25.212 E(IMPR)=16.130 E(VDW )=210.651 E(ELEC)=499.407 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2856.877 E(kin)=7122.399 temperature=496.248 | | Etotal =-9979.277 grad(E)=35.780 E(BOND)=2762.337 E(ANGL)=2097.208 | | E(DIHE)=1452.527 E(IMPR)=199.509 E(VDW )=415.901 E(ELEC)=-16947.627 | | E(HARM)=0.000 E(CDIH)=18.435 E(NCS )=0.000 E(NOE )=22.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2840.864 E(kin)=7183.083 temperature=500.477 | | Etotal =-10023.947 grad(E)=35.471 E(BOND)=2648.596 E(ANGL)=2151.307 | | E(DIHE)=1449.883 E(IMPR)=198.244 E(VDW )=424.548 E(ELEC)=-16935.615 | | E(HARM)=0.000 E(CDIH)=14.070 E(NCS )=0.000 E(NOE )=25.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.250 E(kin)=54.435 temperature=3.793 | | Etotal =59.374 grad(E)=0.234 E(BOND)=72.833 E(ANGL)=39.047 | | E(DIHE)=7.012 E(IMPR)=7.509 E(VDW )=15.973 E(ELEC)=44.107 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=2.533 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2967.966 E(kin)=7166.173 temperature=499.298 | | Etotal =-10134.139 grad(E)=35.595 E(BOND)=2681.949 E(ANGL)=2174.275 | | E(DIHE)=1465.974 E(IMPR)=204.191 E(VDW )=485.958 E(ELEC)=-17187.527 | | E(HARM)=0.000 E(CDIH)=16.391 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=402.437 E(kin)=62.940 temperature=4.385 | | Etotal =377.491 grad(E)=0.479 E(BOND)=96.541 E(ANGL)=69.550 | | E(DIHE)=24.993 E(IMPR)=15.950 E(VDW )=207.334 E(ELEC)=493.093 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2768.272 E(kin)=7166.830 temperature=499.344 | | Etotal =-9935.101 grad(E)=35.709 E(BOND)=2723.698 E(ANGL)=2108.922 | | E(DIHE)=1471.092 E(IMPR)=201.119 E(VDW )=480.723 E(ELEC)=-16951.763 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=19.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2820.347 E(kin)=7165.972 temperature=499.284 | | Etotal =-9986.319 grad(E)=35.534 E(BOND)=2639.031 E(ANGL)=2139.708 | | E(DIHE)=1455.778 E(IMPR)=204.416 E(VDW )=426.776 E(ELEC)=-16893.973 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.932 E(kin)=36.769 temperature=2.562 | | Etotal =54.326 grad(E)=0.267 E(BOND)=56.262 E(ANGL)=33.558 | | E(DIHE)=8.364 E(IMPR)=5.227 E(VDW )=29.451 E(ELEC)=50.477 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=3.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2963.045 E(kin)=7166.166 temperature=499.298 | | Etotal =-10129.211 grad(E)=35.593 E(BOND)=2680.518 E(ANGL)=2173.123 | | E(DIHE)=1465.634 E(IMPR)=204.199 E(VDW )=483.985 E(ELEC)=-17177.742 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=24.743 | | 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 1500 steps ----------------------- | E(kin)+E(total)=396.622 E(kin)=62.246 temperature=4.337 | | Etotal =372.226 grad(E)=0.474 E(BOND)=95.783 E(ANGL)=68.935 | | E(DIHE)=24.688 E(IMPR)=15.711 E(VDW )=204.196 E(ELEC)=487.748 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2805.563 E(kin)=7118.965 temperature=496.009 | | Etotal =-9924.528 grad(E)=35.625 E(BOND)=2669.429 E(ANGL)=2184.650 | | E(DIHE)=1450.305 E(IMPR)=205.680 E(VDW )=373.147 E(ELEC)=-16851.963 | | E(HARM)=0.000 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=28.293 | | 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)=-2821.931 E(kin)=7179.981 temperature=500.260 | | Etotal =-10001.912 grad(E)=35.585 E(BOND)=2649.507 E(ANGL)=2137.083 | | E(DIHE)=1463.888 E(IMPR)=206.605 E(VDW )=455.261 E(ELEC)=-16951.197 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=23.803 | | 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)=29.488 E(kin)=39.946 temperature=2.783 | | Etotal =45.058 grad(E)=0.259 E(BOND)=68.629 E(ANGL)=37.302 | | E(DIHE)=8.129 E(IMPR)=7.400 E(VDW )=41.711 E(ELEC)=85.191 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=4.650 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2958.493 E(kin)=7166.612 temperature=499.329 | | Etotal =-10125.105 grad(E)=35.592 E(BOND)=2679.518 E(ANGL)=2171.960 | | E(DIHE)=1465.578 E(IMPR)=204.277 E(VDW )=483.059 E(ELEC)=-17170.434 | | E(HARM)=0.000 E(CDIH)=16.225 E(NCS )=0.000 E(NOE )=24.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=391.005 E(kin)=61.701 temperature=4.299 | | Etotal =366.953 grad(E)=0.468 E(BOND)=95.186 E(ANGL)=68.441 | | E(DIHE)=24.333 E(IMPR)=15.519 E(VDW )=201.080 E(ELEC)=481.726 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=5.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2800.186 E(kin)=7190.865 temperature=501.019 | | Etotal =-9991.051 grad(E)=35.632 E(BOND)=2725.685 E(ANGL)=2133.091 | | E(DIHE)=1438.322 E(IMPR)=222.625 E(VDW )=385.302 E(ELEC)=-16926.853 | | E(HARM)=0.000 E(CDIH)=8.531 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2758.221 E(kin)=7177.702 temperature=500.102 | | Etotal =-9935.923 grad(E)=35.601 E(BOND)=2655.340 E(ANGL)=2147.134 | | E(DIHE)=1439.545 E(IMPR)=205.149 E(VDW )=385.856 E(ELEC)=-16805.605 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=24.721 | | 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)=23.668 E(kin)=40.467 temperature=2.819 | | Etotal =44.273 grad(E)=0.166 E(BOND)=69.934 E(ANGL)=39.998 | | E(DIHE)=8.003 E(IMPR)=8.046 E(VDW )=33.034 E(ELEC)=64.939 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=2.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2952.235 E(kin)=7166.958 temperature=499.353 | | Etotal =-10119.193 grad(E)=35.593 E(BOND)=2678.762 E(ANGL)=2171.184 | | E(DIHE)=1464.764 E(IMPR)=204.304 E(VDW )=480.021 E(ELEC)=-17159.033 | | E(HARM)=0.000 E(CDIH)=16.091 E(NCS )=0.000 E(NOE )=24.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=386.444 E(kin)=61.179 temperature=4.263 | | Etotal =362.755 grad(E)=0.462 E(BOND)=94.593 E(ANGL)=67.871 | | E(DIHE)=24.415 E(IMPR)=15.341 E(VDW )=198.720 E(ELEC)=478.507 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=5.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2809.096 E(kin)=7178.524 temperature=500.159 | | Etotal =-9987.620 grad(E)=35.218 E(BOND)=2695.278 E(ANGL)=2208.433 | | E(DIHE)=1433.099 E(IMPR)=212.854 E(VDW )=363.342 E(ELEC)=-16932.022 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=19.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2830.257 E(kin)=7175.603 temperature=499.955 | | Etotal =-10005.860 grad(E)=35.457 E(BOND)=2638.401 E(ANGL)=2162.951 | | E(DIHE)=1447.705 E(IMPR)=217.290 E(VDW )=331.795 E(ELEC)=-16842.482 | | E(HARM)=0.000 E(CDIH)=14.923 E(NCS )=0.000 E(NOE )=23.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.211 E(kin)=54.510 temperature=3.798 | | Etotal =57.937 grad(E)=0.392 E(BOND)=81.394 E(ANGL)=32.188 | | E(DIHE)=10.999 E(IMPR)=7.653 E(VDW )=23.616 E(ELEC)=61.990 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=5.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2948.538 E(kin)=7167.220 temperature=499.371 | | Etotal =-10115.759 grad(E)=35.588 E(BOND)=2677.539 E(ANGL)=2170.935 | | E(DIHE)=1464.247 E(IMPR)=204.697 E(VDW )=475.529 E(ELEC)=-17149.441 | | E(HARM)=0.000 E(CDIH)=16.056 E(NCS )=0.000 E(NOE )=24.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=381.135 E(kin)=61.006 temperature=4.251 | | Etotal =357.886 grad(E)=0.460 E(BOND)=94.473 E(ANGL)=67.084 | | E(DIHE)=24.295 E(IMPR)=15.328 E(VDW )=197.371 E(ELEC)=474.438 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=5.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2648.720 E(kin)=7181.151 temperature=500.342 | | Etotal =-9829.871 grad(E)=35.601 E(BOND)=2702.402 E(ANGL)=2167.592 | | E(DIHE)=1436.510 E(IMPR)=186.783 E(VDW )=395.202 E(ELEC)=-16759.090 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=27.256 | | 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)=-2764.614 E(kin)=7158.265 temperature=498.747 | | Etotal =-9922.879 grad(E)=35.508 E(BOND)=2651.996 E(ANGL)=2153.576 | | E(DIHE)=1437.825 E(IMPR)=204.674 E(VDW )=374.810 E(ELEC)=-16788.160 | | E(HARM)=0.000 E(CDIH)=14.175 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 50 steps ----------------------- | E(kin)+E(total)=58.518 E(kin)=49.802 temperature=3.470 | | Etotal =83.689 grad(E)=0.328 E(BOND)=76.675 E(ANGL)=39.308 | | E(DIHE)=4.907 E(IMPR)=6.868 E(VDW )=18.235 E(ELEC)=95.826 | | E(HARM)=0.000 E(CDIH)=3.826 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 1700 steps ----------------------------- | E(kin)+E(total)=-2943.129 E(kin)=7166.957 temperature=499.353 | | Etotal =-10110.086 grad(E)=35.586 E(BOND)=2676.788 E(ANGL)=2170.424 | | E(DIHE)=1463.470 E(IMPR)=204.697 E(VDW )=472.567 E(ELEC)=-17138.815 | | E(HARM)=0.000 E(CDIH)=16.000 E(NCS )=0.000 E(NOE )=24.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=376.906 E(kin)=60.725 temperature=4.231 | | Etotal =354.377 grad(E)=0.457 E(BOND)=94.097 E(ANGL)=66.498 | | E(DIHE)=24.362 E(IMPR)=15.147 E(VDW )=195.215 E(ELEC)=471.665 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=5.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2807.165 E(kin)=7097.950 temperature=494.545 | | Etotal =-9905.114 grad(E)=35.700 E(BOND)=2721.754 E(ANGL)=2123.742 | | E(DIHE)=1453.874 E(IMPR)=198.917 E(VDW )=452.224 E(ELEC)=-16900.958 | | E(HARM)=0.000 E(CDIH)=17.736 E(NCS )=0.000 E(NOE )=27.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.608 E(kin)=7194.844 temperature=501.296 | | Etotal =-9944.452 grad(E)=35.537 E(BOND)=2646.363 E(ANGL)=2138.351 | | E(DIHE)=1447.420 E(IMPR)=190.968 E(VDW )=402.152 E(ELEC)=-16817.264 | | E(HARM)=0.000 E(CDIH)=16.410 E(NCS )=0.000 E(NOE )=31.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.016 E(kin)=50.071 temperature=3.489 | | Etotal =58.176 grad(E)=0.400 E(BOND)=65.216 E(ANGL)=41.096 | | E(DIHE)=10.423 E(IMPR)=8.756 E(VDW )=22.827 E(ELEC)=65.429 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=4.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2937.600 E(kin)=7167.754 temperature=499.408 | | Etotal =-10105.353 grad(E)=35.585 E(BOND)=2675.919 E(ANGL)=2169.508 | | E(DIHE)=1463.012 E(IMPR)=204.304 E(VDW )=470.555 E(ELEC)=-17129.628 | | E(HARM)=0.000 E(CDIH)=16.012 E(NCS )=0.000 E(NOE )=24.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=372.950 E(kin)=60.625 temperature=4.224 | | Etotal =350.505 grad(E)=0.456 E(BOND)=93.533 E(ANGL)=66.124 | | E(DIHE)=24.224 E(IMPR)=15.175 E(VDW )=192.802 E(ELEC)=468.085 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2716.535 E(kin)=7095.778 temperature=494.394 | | Etotal =-9812.313 grad(E)=35.795 E(BOND)=2705.710 E(ANGL)=2125.759 | | E(DIHE)=1435.666 E(IMPR)=220.217 E(VDW )=419.908 E(ELEC)=-16764.191 | | E(HARM)=0.000 E(CDIH)=14.224 E(NCS )=0.000 E(NOE )=30.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2722.018 E(kin)=7165.339 temperature=499.240 | | Etotal =-9887.358 grad(E)=35.523 E(BOND)=2640.134 E(ANGL)=2128.407 | | E(DIHE)=1441.728 E(IMPR)=204.676 E(VDW )=423.713 E(ELEC)=-16769.318 | | E(HARM)=0.000 E(CDIH)=14.637 E(NCS )=0.000 E(NOE )=28.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.290 E(kin)=54.927 temperature=3.827 | | Etotal =51.206 grad(E)=0.329 E(BOND)=56.750 E(ANGL)=39.641 | | E(DIHE)=8.733 E(IMPR)=4.622 E(VDW )=25.944 E(ELEC)=54.996 | | E(HARM)=0.000 E(CDIH)=3.176 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2931.611 E(kin)=7167.686 temperature=499.404 | | Etotal =-10099.298 grad(E)=35.583 E(BOND)=2674.925 E(ANGL)=2168.366 | | E(DIHE)=1462.420 E(IMPR)=204.315 E(VDW )=469.254 E(ELEC)=-17119.619 | | E(HARM)=0.000 E(CDIH)=15.974 E(NCS )=0.000 E(NOE )=25.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=369.466 E(kin)=60.475 temperature=4.214 | | Etotal =347.559 grad(E)=0.453 E(BOND)=92.895 E(ANGL)=65.880 | | E(DIHE)=24.184 E(IMPR)=14.983 E(VDW )=190.311 E(ELEC)=465.411 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=5.410 | | 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 616556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2647.311 E(kin)=7176.675 temperature=500.030 | | Etotal =-9823.986 grad(E)=35.621 E(BOND)=2639.704 E(ANGL)=2156.923 | | E(DIHE)=1450.797 E(IMPR)=218.357 E(VDW )=349.166 E(ELEC)=-16683.881 | | E(HARM)=0.000 E(CDIH)=18.225 E(NCS )=0.000 E(NOE )=26.725 | | 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)=-2643.504 E(kin)=7168.998 temperature=499.495 | | Etotal =-9812.502 grad(E)=35.587 E(BOND)=2633.377 E(ANGL)=2169.739 | | E(DIHE)=1429.751 E(IMPR)=224.726 E(VDW )=391.023 E(ELEC)=-16704.539 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=27.170 | | 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)=41.284 E(kin)=58.769 temperature=4.095 | | Etotal =61.731 grad(E)=0.263 E(BOND)=73.893 E(ANGL)=39.556 | | E(DIHE)=9.913 E(IMPR)=6.343 E(VDW )=48.378 E(ELEC)=63.032 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=3.262 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2923.825 E(kin)=7167.722 temperature=499.406 | | Etotal =-10091.547 grad(E)=35.583 E(BOND)=2673.802 E(ANGL)=2168.403 | | E(DIHE)=1461.538 E(IMPR)=204.866 E(VDW )=467.140 E(ELEC)=-17108.401 | | E(HARM)=0.000 E(CDIH)=15.981 E(NCS )=0.000 E(NOE )=25.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=367.484 E(kin)=60.430 temperature=4.210 | | Etotal =346.119 grad(E)=0.449 E(BOND)=92.678 E(ANGL)=65.309 | | E(DIHE)=24.491 E(IMPR)=15.181 E(VDW )=188.317 E(ELEC)=464.102 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2772.238 E(kin)=7186.448 temperature=500.711 | | Etotal =-9958.686 grad(E)=35.433 E(BOND)=2594.273 E(ANGL)=2151.712 | | E(DIHE)=1469.780 E(IMPR)=202.427 E(VDW )=352.458 E(ELEC)=-16776.385 | | E(HARM)=0.000 E(CDIH)=17.948 E(NCS )=0.000 E(NOE )=29.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2691.106 E(kin)=7191.873 temperature=501.089 | | Etotal =-9882.979 grad(E)=35.524 E(BOND)=2633.307 E(ANGL)=2154.973 | | E(DIHE)=1465.424 E(IMPR)=213.187 E(VDW )=304.195 E(ELEC)=-16693.872 | | E(HARM)=0.000 E(CDIH)=13.097 E(NCS )=0.000 E(NOE )=26.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.293 E(kin)=40.021 temperature=2.788 | | Etotal =56.754 grad(E)=0.282 E(BOND)=62.377 E(ANGL)=34.892 | | E(DIHE)=6.194 E(IMPR)=9.642 E(VDW )=36.981 E(ELEC)=78.301 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2917.701 E(kin)=7168.357 temperature=499.451 | | Etotal =-10086.058 grad(E)=35.582 E(BOND)=2672.736 E(ANGL)=2168.050 | | E(DIHE)=1461.640 E(IMPR)=205.085 E(VDW )=462.852 E(ELEC)=-17097.492 | | E(HARM)=0.000 E(CDIH)=15.906 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=364.568 E(kin)=60.106 temperature=4.188 | | Etotal =343.286 grad(E)=0.445 E(BOND)=92.237 E(ANGL)=64.728 | | E(DIHE)=24.195 E(IMPR)=15.120 E(VDW )=187.741 E(ELEC)=462.912 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2599.521 E(kin)=7190.884 temperature=501.020 | | Etotal =-9790.405 grad(E)=35.374 E(BOND)=2616.585 E(ANGL)=2081.651 | | E(DIHE)=1445.248 E(IMPR)=194.211 E(VDW )=386.077 E(ELEC)=-16553.954 | | E(HARM)=0.000 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=28.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2683.011 E(kin)=7154.491 temperature=498.484 | | Etotal =-9837.502 grad(E)=35.544 E(BOND)=2639.705 E(ANGL)=2134.572 | | E(DIHE)=1449.451 E(IMPR)=203.524 E(VDW )=370.171 E(ELEC)=-16675.995 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=27.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.772 E(kin)=47.324 temperature=3.297 | | Etotal =84.852 grad(E)=0.288 E(BOND)=69.042 E(ANGL)=34.181 | | E(DIHE)=13.085 E(IMPR)=6.416 E(VDW )=13.845 E(ELEC)=66.497 | | E(HARM)=0.000 E(CDIH)=4.692 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2911.683 E(kin)=7168.002 temperature=499.426 | | Etotal =-10079.685 grad(E)=35.581 E(BOND)=2671.889 E(ANGL)=2167.191 | | E(DIHE)=1461.327 E(IMPR)=205.045 E(VDW )=460.475 E(ELEC)=-17086.684 | | E(HARM)=0.000 E(CDIH)=15.855 E(NCS )=0.000 E(NOE )=25.216 | | 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 1950 steps ----------------------- | E(kin)+E(total)=361.968 E(kin)=59.853 temperature=4.170 | | Etotal =341.396 grad(E)=0.442 E(BOND)=91.864 E(ANGL)=64.344 | | E(DIHE)=24.052 E(IMPR)=14.962 E(VDW )=185.909 E(ELEC)=461.892 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=5.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2668.780 E(kin)=7214.849 temperature=502.690 | | Etotal =-9883.629 grad(E)=34.962 E(BOND)=2572.133 E(ANGL)=2090.589 | | E(DIHE)=1458.256 E(IMPR)=197.173 E(VDW )=471.126 E(ELEC)=-16713.820 | | E(HARM)=0.000 E(CDIH)=13.271 E(NCS )=0.000 E(NOE )=27.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2629.842 E(kin)=7184.669 temperature=500.587 | | Etotal =-9814.511 grad(E)=35.593 E(BOND)=2649.759 E(ANGL)=2120.125 | | E(DIHE)=1449.089 E(IMPR)=201.416 E(VDW )=404.403 E(ELEC)=-16681.637 | | E(HARM)=0.000 E(CDIH)=16.764 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.315 E(kin)=50.611 temperature=3.526 | | Etotal =56.105 grad(E)=0.399 E(BOND)=69.055 E(ANGL)=48.928 | | E(DIHE)=8.556 E(IMPR)=10.060 E(VDW )=46.950 E(ELEC)=91.924 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2904.637 E(kin)=7168.419 temperature=499.455 | | Etotal =-10073.055 grad(E)=35.581 E(BOND)=2671.336 E(ANGL)=2166.015 | | E(DIHE)=1461.021 E(IMPR)=204.955 E(VDW )=459.073 E(ELEC)=-17076.558 | | E(HARM)=0.000 E(CDIH)=15.877 E(NCS )=0.000 E(NOE )=25.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=360.136 E(kin)=59.696 temperature=4.159 | | Etotal =339.750 grad(E)=0.441 E(BOND)=91.428 E(ANGL)=64.425 | | E(DIHE)=23.864 E(IMPR)=14.870 E(VDW )=183.929 E(ELEC)=460.675 | | E(HARM)=0.000 E(CDIH)=4.982 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.03871 -0.05879 -0.03242 ang. mom. [amu A/ps] : -3050.87469 103292.60634 208205.59373 kin. ener. [Kcal/mol] : 1.72800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/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 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 613674 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)=-282.407 E(kin)=7206.555 temperature=502.112 | | Etotal =-7488.963 grad(E)=45.884 E(BOND)=3861.536 E(ANGL)=2144.812 | | E(DIHE)=2430.426 E(IMPR)=276.043 E(VDW )=471.126 E(ELEC)=-16713.820 | | E(HARM)=0.000 E(CDIH)=13.271 E(NCS )=0.000 E(NOE )=27.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1596.350 E(kin)=7284.127 temperature=507.517 | | Etotal =-8880.477 grad(E)=39.000 E(BOND)=2695.987 E(ANGL)=2023.348 | | E(DIHE)=2280.573 E(IMPR)=246.734 E(VDW )=351.461 E(ELEC)=-16527.084 | | E(HARM)=0.000 E(CDIH)=23.890 E(NCS )=0.000 E(NOE )=24.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1289.327 E(kin)=7326.899 temperature=510.497 | | Etotal =-8616.226 grad(E)=40.095 E(BOND)=2868.952 E(ANGL)=2079.717 | | E(DIHE)=2336.662 E(IMPR)=253.793 E(VDW )=416.759 E(ELEC)=-16617.099 | | E(HARM)=0.000 E(CDIH)=19.078 E(NCS )=0.000 E(NOE )=25.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=304.345 E(kin)=225.737 temperature=15.728 | | Etotal =200.727 grad(E)=1.270 E(BOND)=141.875 E(ANGL)=62.334 | | E(DIHE)=47.089 E(IMPR)=9.366 E(VDW )=84.923 E(ELEC)=73.700 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=4.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1556.120 E(kin)=7185.167 temperature=500.622 | | Etotal =-8741.287 grad(E)=39.524 E(BOND)=2737.833 E(ANGL)=2104.110 | | E(DIHE)=2314.288 E(IMPR)=245.536 E(VDW )=337.550 E(ELEC)=-16521.227 | | E(HARM)=0.000 E(CDIH)=13.955 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1597.408 E(kin)=7172.452 temperature=499.736 | | Etotal =-8769.860 grad(E)=39.653 E(BOND)=2809.319 E(ANGL)=2060.612 | | E(DIHE)=2295.329 E(IMPR)=242.481 E(VDW )=319.191 E(ELEC)=-16541.778 | | E(HARM)=0.000 E(CDIH)=18.173 E(NCS )=0.000 E(NOE )=26.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.846 E(kin)=69.100 temperature=4.815 | | Etotal =71.466 grad(E)=0.459 E(BOND)=73.153 E(ANGL)=37.276 | | E(DIHE)=15.906 E(IMPR)=11.967 E(VDW )=26.330 E(ELEC)=48.847 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=4.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1443.368 E(kin)=7249.675 temperature=505.116 | | Etotal =-8693.043 grad(E)=39.874 E(BOND)=2839.135 E(ANGL)=2070.165 | | E(DIHE)=2315.995 E(IMPR)=248.137 E(VDW )=367.975 E(ELEC)=-16579.439 | | E(HARM)=0.000 E(CDIH)=18.626 E(NCS )=0.000 E(NOE )=26.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=265.025 E(kin)=183.928 temperature=12.815 | | Etotal =169.116 grad(E)=0.980 E(BOND)=116.743 E(ANGL)=52.238 | | E(DIHE)=40.771 E(IMPR)=12.144 E(VDW )=79.577 E(ELEC)=72.987 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1560.178 E(kin)=7330.375 temperature=510.739 | | Etotal =-8890.553 grad(E)=39.071 E(BOND)=2645.400 E(ANGL)=2050.070 | | E(DIHE)=2286.112 E(IMPR)=235.403 E(VDW )=401.744 E(ELEC)=-16558.859 | | E(HARM)=0.000 E(CDIH)=15.313 E(NCS )=0.000 E(NOE )=34.264 | | 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)=-1562.403 E(kin)=7180.218 temperature=500.277 | | Etotal =-8742.620 grad(E)=39.588 E(BOND)=2790.623 E(ANGL)=2076.090 | | E(DIHE)=2294.839 E(IMPR)=249.043 E(VDW )=351.928 E(ELEC)=-16549.276 | | E(HARM)=0.000 E(CDIH)=13.327 E(NCS )=0.000 E(NOE )=30.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.771 E(kin)=73.482 temperature=5.120 | | Etotal =79.861 grad(E)=0.547 E(BOND)=67.413 E(ANGL)=43.216 | | E(DIHE)=12.220 E(IMPR)=11.623 E(VDW )=30.873 E(ELEC)=31.460 | | E(HARM)=0.000 E(CDIH)=3.539 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 150 steps ----------------------------- | E(kin)+E(total)=-1483.046 E(kin)=7226.523 temperature=503.503 | | Etotal =-8709.569 grad(E)=39.778 E(BOND)=2822.965 E(ANGL)=2072.140 | | E(DIHE)=2308.943 E(IMPR)=248.439 E(VDW )=362.626 E(ELEC)=-16569.385 | | E(HARM)=0.000 E(CDIH)=16.860 E(NCS )=0.000 E(NOE )=27.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.123 E(kin)=159.452 temperature=11.110 | | Etotal =147.441 grad(E)=0.871 E(BOND)=105.470 E(ANGL)=49.493 | | E(DIHE)=35.460 E(IMPR)=11.980 E(VDW )=67.798 E(ELEC)=63.902 | | E(HARM)=0.000 E(CDIH)=5.103 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 | ------------------------------------------------------------------------------- NBONDS: found 615288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1622.272 E(kin)=7296.100 temperature=508.351 | | Etotal =-8918.372 grad(E)=38.884 E(BOND)=2664.909 E(ANGL)=2051.608 | | E(DIHE)=2278.554 E(IMPR)=242.372 E(VDW )=412.734 E(ELEC)=-16623.314 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=39.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1614.314 E(kin)=7182.000 temperature=500.401 | | Etotal =-8796.314 grad(E)=39.359 E(BOND)=2774.528 E(ANGL)=2058.667 | | E(DIHE)=2293.470 E(IMPR)=246.217 E(VDW )=417.686 E(ELEC)=-16633.991 | | E(HARM)=0.000 E(CDIH)=14.662 E(NCS )=0.000 E(NOE )=32.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.243 E(kin)=43.430 temperature=3.026 | | Etotal =43.479 grad(E)=0.274 E(BOND)=65.762 E(ANGL)=34.821 | | E(DIHE)=8.814 E(IMPR)=7.602 E(VDW )=12.503 E(ELEC)=40.715 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=5.182 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1515.863 E(kin)=7215.392 temperature=502.728 | | Etotal =-8731.255 grad(E)=39.674 E(BOND)=2810.855 E(ANGL)=2068.772 | | E(DIHE)=2305.075 E(IMPR)=247.884 E(VDW )=376.391 E(ELEC)=-16585.536 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=28.994 | | 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 200 steps ----------------------- | E(kin)+E(total)=202.432 E(kin)=141.109 temperature=9.832 | | Etotal =134.862 grad(E)=0.788 E(BOND)=99.317 E(ANGL)=46.629 | | E(DIHE)=31.739 E(IMPR)=11.091 E(VDW )=63.679 E(ELEC)=65.266 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.01581 -0.03728 -0.04573 ang. mom. [amu A/ps] :-116745.71521 -31903.75605 69866.80443 kin. ener. [Kcal/mol] : 1.07343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1977.870 E(kin)=6847.472 temperature=477.093 | | Etotal =-8825.343 grad(E)=38.160 E(BOND)=2604.580 E(ANGL)=2108.017 | | E(DIHE)=2278.554 E(IMPR)=339.321 E(VDW )=412.734 E(ELEC)=-16623.314 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=39.222 | | 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 615833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2335.809 E(kin)=6865.765 temperature=478.368 | | Etotal =-9201.574 grad(E)=36.064 E(BOND)=2386.409 E(ANGL)=1962.543 | | E(DIHE)=2277.821 E(IMPR)=270.197 E(VDW )=354.891 E(ELEC)=-16496.220 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=28.966 | | 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)=-2276.086 E(kin)=6857.983 temperature=477.825 | | Etotal =-9134.069 grad(E)=36.580 E(BOND)=2441.158 E(ANGL)=1974.905 | | E(DIHE)=2277.920 E(IMPR)=294.404 E(VDW )=400.871 E(ELEC)=-16570.517 | | E(HARM)=0.000 E(CDIH)=13.751 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)=87.824 E(kin)=83.208 temperature=5.797 | | Etotal =66.092 grad(E)=0.465 E(BOND)=68.117 E(ANGL)=59.064 | | E(DIHE)=11.122 E(IMPR)=16.663 E(VDW )=25.593 E(ELEC)=46.054 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2327.624 E(kin)=6793.279 temperature=473.317 | | Etotal =-9120.904 grad(E)=36.786 E(BOND)=2390.681 E(ANGL)=2004.795 | | E(DIHE)=2309.125 E(IMPR)=293.598 E(VDW )=369.746 E(ELEC)=-16543.582 | | E(HARM)=0.000 E(CDIH)=22.478 E(NCS )=0.000 E(NOE )=32.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.123 E(kin)=6816.607 temperature=474.943 | | Etotal =-9161.731 grad(E)=36.500 E(BOND)=2421.567 E(ANGL)=1975.528 | | E(DIHE)=2284.411 E(IMPR)=288.301 E(VDW )=361.257 E(ELEC)=-16536.438 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=29.150 | | 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)=16.762 E(kin)=58.507 temperature=4.076 | | Etotal =62.420 grad(E)=0.499 E(BOND)=52.701 E(ANGL)=43.545 | | E(DIHE)=10.087 E(IMPR)=7.876 E(VDW )=16.975 E(ELEC)=22.687 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=5.341 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2310.604 E(kin)=6837.295 temperature=476.384 | | Etotal =-9147.900 grad(E)=36.540 E(BOND)=2431.363 E(ANGL)=1975.216 | | E(DIHE)=2281.165 E(IMPR)=291.352 E(VDW )=381.064 E(ELEC)=-16553.478 | | E(HARM)=0.000 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=31.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=72.032 E(kin)=74.842 temperature=5.215 | | Etotal =65.753 grad(E)=0.484 E(BOND)=61.681 E(ANGL)=51.889 | | E(DIHE)=11.102 E(IMPR)=13.385 E(VDW )=29.392 E(ELEC)=40.102 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=5.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2323.627 E(kin)=6747.782 temperature=470.147 | | Etotal =-9071.409 grad(E)=36.986 E(BOND)=2387.790 E(ANGL)=2052.073 | | E(DIHE)=2296.818 E(IMPR)=261.549 E(VDW )=390.828 E(ELEC)=-16499.595 | | E(HARM)=0.000 E(CDIH)=11.174 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)=-2332.194 E(kin)=6817.470 temperature=475.003 | | Etotal =-9149.664 grad(E)=36.491 E(BOND)=2424.852 E(ANGL)=2005.831 | | E(DIHE)=2280.290 E(IMPR)=290.500 E(VDW )=372.960 E(ELEC)=-16566.926 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=26.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.183 E(kin)=61.593 temperature=4.291 | | Etotal =67.408 grad(E)=0.495 E(BOND)=59.315 E(ANGL)=47.548 | | E(DIHE)=10.125 E(IMPR)=9.679 E(VDW )=19.607 E(ELEC)=51.015 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2317.801 E(kin)=6830.687 temperature=475.924 | | Etotal =-9148.488 grad(E)=36.524 E(BOND)=2429.193 E(ANGL)=1985.421 | | E(DIHE)=2280.874 E(IMPR)=291.068 E(VDW )=378.362 E(ELEC)=-16557.960 | | E(HARM)=0.000 E(CDIH)=14.999 E(NCS )=0.000 E(NOE )=29.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=61.572 E(kin)=71.317 temperature=4.969 | | Etotal =66.315 grad(E)=0.488 E(BOND)=60.980 E(ANGL)=52.506 | | E(DIHE)=10.794 E(IMPR)=12.281 E(VDW )=26.808 E(ELEC)=44.495 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=6.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2304.496 E(kin)=6743.050 temperature=469.818 | | Etotal =-9047.546 grad(E)=36.921 E(BOND)=2388.257 E(ANGL)=2059.811 | | E(DIHE)=2291.248 E(IMPR)=289.310 E(VDW )=364.034 E(ELEC)=-16484.401 | | E(HARM)=0.000 E(CDIH)=14.214 E(NCS )=0.000 E(NOE )=29.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.188 E(kin)=6815.796 temperature=474.886 | | Etotal =-9126.984 grad(E)=36.388 E(BOND)=2423.498 E(ANGL)=1961.011 | | E(DIHE)=2291.580 E(IMPR)=273.458 E(VDW )=403.441 E(ELEC)=-16515.720 | | E(HARM)=0.000 E(CDIH)=14.855 E(NCS )=0.000 E(NOE )=20.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.677 E(kin)=63.638 temperature=4.434 | | Etotal =68.119 grad(E)=0.547 E(BOND)=57.079 E(ANGL)=37.558 | | E(DIHE)=7.006 E(IMPR)=10.758 E(VDW )=21.537 E(ELEC)=47.230 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=3.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2316.148 E(kin)=6826.964 temperature=475.664 | | Etotal =-9143.112 grad(E)=36.490 E(BOND)=2427.769 E(ANGL)=1979.318 | | E(DIHE)=2283.550 E(IMPR)=286.665 E(VDW )=384.632 E(ELEC)=-16547.400 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=27.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=54.489 E(kin)=69.776 temperature=4.862 | | Etotal =67.417 grad(E)=0.507 E(BOND)=60.079 E(ANGL)=50.319 | | E(DIHE)=11.007 E(IMPR)=14.149 E(VDW )=27.801 E(ELEC)=48.756 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=6.712 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.07616 -0.06563 0.04310 ang. mom. [amu A/ps] : 58102.79064 33959.03984 -95386.30032 kin. ener. [Kcal/mol] : 3.44221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2450.276 E(kin)=6471.677 temperature=450.910 | | Etotal =-8921.952 grad(E)=36.436 E(BOND)=2339.880 E(ANGL)=2118.058 | | E(DIHE)=2291.248 E(IMPR)=405.033 E(VDW )=364.034 E(ELEC)=-16484.401 | | E(HARM)=0.000 E(CDIH)=14.214 E(NCS )=0.000 E(NOE )=29.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2940.459 E(kin)=6500.544 temperature=452.921 | | Etotal =-9441.004 grad(E)=34.458 E(BOND)=2169.650 E(ANGL)=1876.964 | | E(DIHE)=2300.771 E(IMPR)=315.818 E(VDW )=407.882 E(ELEC)=-16550.857 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=25.729 | | 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)=-2815.031 E(kin)=6518.090 temperature=454.144 | | Etotal =-9333.121 grad(E)=34.630 E(BOND)=2239.269 E(ANGL)=1847.766 | | E(DIHE)=2296.510 E(IMPR)=328.867 E(VDW )=322.643 E(ELEC)=-16408.601 | | E(HARM)=0.000 E(CDIH)=17.857 E(NCS )=0.000 E(NOE )=22.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.954 E(kin)=90.253 temperature=6.288 | | Etotal =94.899 grad(E)=0.652 E(BOND)=50.905 E(ANGL)=59.243 | | E(DIHE)=13.564 E(IMPR)=22.609 E(VDW )=40.146 E(ELEC)=69.408 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=4.324 | | 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 614469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3023.361 E(kin)=6448.218 temperature=449.275 | | Etotal =-9471.579 grad(E)=34.101 E(BOND)=2181.657 E(ANGL)=1900.188 | | E(DIHE)=2288.009 E(IMPR)=336.470 E(VDW )=440.357 E(ELEC)=-16659.156 | | E(HARM)=0.000 E(CDIH)=14.679 E(NCS )=0.000 E(NOE )=26.218 | | 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)=-3005.915 E(kin)=6466.431 temperature=450.544 | | Etotal =-9472.345 grad(E)=34.392 E(BOND)=2224.915 E(ANGL)=1862.726 | | E(DIHE)=2293.650 E(IMPR)=307.099 E(VDW )=390.628 E(ELEC)=-16591.161 | | E(HARM)=0.000 E(CDIH)=18.652 E(NCS )=0.000 E(NOE )=21.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.715 E(kin)=57.504 temperature=4.007 | | Etotal =67.691 grad(E)=0.539 E(BOND)=35.924 E(ANGL)=42.282 | | E(DIHE)=14.212 E(IMPR)=10.147 E(VDW )=20.787 E(ELEC)=33.110 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=5.130 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2910.473 E(kin)=6492.260 temperature=452.344 | | Etotal =-9402.733 grad(E)=34.511 E(BOND)=2232.092 E(ANGL)=1855.246 | | E(DIHE)=2295.080 E(IMPR)=317.983 E(VDW )=356.635 E(ELEC)=-16499.881 | | E(HARM)=0.000 E(CDIH)=18.254 E(NCS )=0.000 E(NOE )=21.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.441 E(kin)=79.958 temperature=5.571 | | Etotal =107.888 grad(E)=0.610 E(BOND)=44.637 E(ANGL)=52.007 | | E(DIHE)=13.965 E(IMPR)=20.628 E(VDW )=46.662 E(ELEC)=106.249 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=4.797 | | 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 614937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3084.198 E(kin)=6533.415 temperature=455.211 | | Etotal =-9617.613 grad(E)=33.779 E(BOND)=2167.608 E(ANGL)=1823.482 | | E(DIHE)=2278.921 E(IMPR)=298.904 E(VDW )=344.421 E(ELEC)=-16569.322 | | E(HARM)=0.000 E(CDIH)=11.951 E(NCS )=0.000 E(NOE )=26.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3030.276 E(kin)=6468.277 temperature=450.673 | | Etotal =-9498.553 grad(E)=34.341 E(BOND)=2219.007 E(ANGL)=1864.341 | | E(DIHE)=2273.769 E(IMPR)=299.960 E(VDW )=446.119 E(ELEC)=-16642.898 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=27.359 | | 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)=26.207 E(kin)=42.223 temperature=2.942 | | Etotal =54.626 grad(E)=0.388 E(BOND)=33.000 E(ANGL)=35.054 | | E(DIHE)=7.939 E(IMPR)=13.639 E(VDW )=40.141 E(ELEC)=28.418 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2950.407 E(kin)=6484.266 temperature=451.787 | | Etotal =-9434.673 grad(E)=34.454 E(BOND)=2227.730 E(ANGL)=1858.278 | | E(DIHE)=2287.976 E(IMPR)=311.975 E(VDW )=386.463 E(ELEC)=-16547.553 | | E(HARM)=0.000 E(CDIH)=16.767 E(NCS )=0.000 E(NOE )=23.692 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.498 E(kin)=70.600 temperature=4.919 | | Etotal =103.898 grad(E)=0.552 E(BOND)=41.586 E(ANGL)=47.235 | | E(DIHE)=15.873 E(IMPR)=20.442 E(VDW )=61.385 E(ELEC)=111.088 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=5.200 | | 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 614511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3065.179 E(kin)=6463.734 temperature=450.356 | | Etotal =-9528.913 grad(E)=33.805 E(BOND)=2211.345 E(ANGL)=1832.885 | | E(DIHE)=2266.314 E(IMPR)=312.865 E(VDW )=494.451 E(ELEC)=-16682.597 | | E(HARM)=0.000 E(CDIH)=16.606 E(NCS )=0.000 E(NOE )=19.218 | | 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)=-3061.127 E(kin)=6455.062 temperature=449.752 | | Etotal =-9516.189 grad(E)=34.268 E(BOND)=2205.405 E(ANGL)=1846.579 | | E(DIHE)=2275.263 E(IMPR)=302.193 E(VDW )=361.938 E(ELEC)=-16554.256 | | E(HARM)=0.000 E(CDIH)=14.338 E(NCS )=0.000 E(NOE )=32.351 | | 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)=30.972 E(kin)=44.470 temperature=3.098 | | Etotal =51.871 grad(E)=0.351 E(BOND)=31.080 E(ANGL)=34.904 | | E(DIHE)=9.595 E(IMPR)=10.820 E(VDW )=87.670 E(ELEC)=79.776 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=5.986 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2978.087 E(kin)=6476.965 temperature=451.278 | | Etotal =-9455.052 grad(E)=34.408 E(BOND)=2222.149 E(ANGL)=1855.353 | | E(DIHE)=2284.798 E(IMPR)=309.529 E(VDW )=380.332 E(ELEC)=-16549.229 | | E(HARM)=0.000 E(CDIH)=16.159 E(NCS )=0.000 E(NOE )=25.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.660 E(kin)=66.276 temperature=4.618 | | Etotal =100.073 grad(E)=0.515 E(BOND)=40.398 E(ANGL)=44.761 | | E(DIHE)=15.566 E(IMPR)=18.990 E(VDW )=69.716 E(ELEC)=104.186 | | E(HARM)=0.000 E(CDIH)=4.684 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.02722 0.03715 -0.05518 ang. mom. [amu A/ps] :-224308.62540 213248.00783 -93799.49536 kin. ener. [Kcal/mol] : 1.48617 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3328.741 E(kin)=6065.247 temperature=422.592 | | Etotal =-9393.988 grad(E)=33.479 E(BOND)=2171.257 E(ANGL)=1882.752 | | E(DIHE)=2266.314 E(IMPR)=438.012 E(VDW )=494.451 E(ELEC)=-16682.597 | | E(HARM)=0.000 E(CDIH)=16.606 E(NCS )=0.000 E(NOE )=19.218 | | 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 614127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3683.620 E(kin)=6144.753 temperature=428.132 | | Etotal =-9828.373 grad(E)=32.739 E(BOND)=2063.159 E(ANGL)=1734.985 | | E(DIHE)=2279.992 E(IMPR)=335.202 E(VDW )=343.606 E(ELEC)=-16617.350 | | E(HARM)=0.000 E(CDIH)=11.851 E(NCS )=0.000 E(NOE )=20.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3558.265 E(kin)=6144.557 temperature=428.118 | | Etotal =-9702.823 grad(E)=32.869 E(BOND)=2092.831 E(ANGL)=1720.144 | | E(DIHE)=2277.535 E(IMPR)=362.702 E(VDW )=381.095 E(ELEC)=-16580.032 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=31.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.148 E(kin)=37.316 temperature=2.600 | | Etotal =81.312 grad(E)=0.201 E(BOND)=34.766 E(ANGL)=42.581 | | E(DIHE)=11.625 E(IMPR)=24.754 E(VDW )=47.686 E(ELEC)=46.911 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3785.748 E(kin)=6073.634 temperature=423.176 | | Etotal =-9859.382 grad(E)=32.696 E(BOND)=2088.994 E(ANGL)=1660.620 | | E(DIHE)=2266.101 E(IMPR)=311.598 E(VDW )=330.912 E(ELEC)=-16570.011 | | E(HARM)=0.000 E(CDIH)=19.831 E(NCS )=0.000 E(NOE )=32.572 | | 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)=-3758.274 E(kin)=6110.989 temperature=425.779 | | Etotal =-9869.264 grad(E)=32.621 E(BOND)=2074.115 E(ANGL)=1712.316 | | E(DIHE)=2274.122 E(IMPR)=320.238 E(VDW )=362.257 E(ELEC)=-16654.637 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=28.862 | | 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)=50.362 E(kin)=45.280 temperature=3.155 | | Etotal =60.474 grad(E)=0.201 E(BOND)=34.635 E(ANGL)=35.137 | | E(DIHE)=11.495 E(IMPR)=14.025 E(VDW )=18.161 E(ELEC)=53.880 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=8.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3658.270 E(kin)=6127.773 temperature=426.949 | | Etotal =-9786.043 grad(E)=32.745 E(BOND)=2083.473 E(ANGL)=1716.230 | | E(DIHE)=2275.829 E(IMPR)=341.470 E(VDW )=371.676 E(ELEC)=-16617.334 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=30.007 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.399 E(kin)=44.756 temperature=3.118 | | Etotal =109.818 grad(E)=0.236 E(BOND)=35.940 E(ANGL)=39.233 | | E(DIHE)=11.685 E(IMPR)=29.249 E(VDW )=37.291 E(ELEC)=62.796 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=6.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3744.031 E(kin)=6035.040 temperature=420.487 | | Etotal =-9779.071 grad(E)=33.003 E(BOND)=2043.785 E(ANGL)=1729.298 | | E(DIHE)=2277.798 E(IMPR)=348.472 E(VDW )=344.818 E(ELEC)=-16560.173 | | E(HARM)=0.000 E(CDIH)=16.737 E(NCS )=0.000 E(NOE )=20.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3740.725 E(kin)=6094.010 temperature=424.596 | | Etotal =-9834.735 grad(E)=32.643 E(BOND)=2066.360 E(ANGL)=1703.040 | | E(DIHE)=2274.537 E(IMPR)=323.717 E(VDW )=413.345 E(ELEC)=-16655.435 | | E(HARM)=0.000 E(CDIH)=14.702 E(NCS )=0.000 E(NOE )=24.999 | | 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)=19.247 E(kin)=39.170 temperature=2.729 | | Etotal =39.442 grad(E)=0.305 E(BOND)=39.303 E(ANGL)=35.722 | | E(DIHE)=11.337 E(IMPR)=15.627 E(VDW )=46.345 E(ELEC)=68.275 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=3.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3685.755 E(kin)=6116.519 temperature=426.164 | | Etotal =-9802.274 grad(E)=32.711 E(BOND)=2077.769 E(ANGL)=1711.833 | | E(DIHE)=2275.398 E(IMPR)=335.552 E(VDW )=385.566 E(ELEC)=-16630.035 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=28.338 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.362 E(kin)=45.827 temperature=3.193 | | Etotal =95.318 grad(E)=0.265 E(BOND)=37.962 E(ANGL)=38.603 | | E(DIHE)=11.587 E(IMPR)=26.866 E(VDW )=45.043 E(ELEC)=67.122 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=6.556 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3786.717 E(kin)=6075.356 temperature=423.296 | | Etotal =-9862.073 grad(E)=32.782 E(BOND)=2047.042 E(ANGL)=1661.444 | | E(DIHE)=2260.127 E(IMPR)=324.838 E(VDW )=376.377 E(ELEC)=-16572.653 | | E(HARM)=0.000 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=31.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3799.464 E(kin)=6105.812 temperature=425.418 | | Etotal =-9905.276 grad(E)=32.547 E(BOND)=2070.800 E(ANGL)=1679.415 | | E(DIHE)=2275.448 E(IMPR)=336.572 E(VDW )=375.374 E(ELEC)=-16683.896 | | E(HARM)=0.000 E(CDIH)=13.002 E(NCS )=0.000 E(NOE )=28.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.456 E(kin)=36.775 temperature=2.562 | | Etotal =44.844 grad(E)=0.288 E(BOND)=40.505 E(ANGL)=37.211 | | E(DIHE)=4.747 E(IMPR)=8.136 E(VDW )=14.492 E(ELEC)=44.136 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=4.698 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3714.182 E(kin)=6113.842 temperature=425.978 | | Etotal =-9828.024 grad(E)=32.670 E(BOND)=2076.027 E(ANGL)=1703.729 | | E(DIHE)=2275.411 E(IMPR)=335.807 E(VDW )=383.018 E(ELEC)=-16643.500 | | E(HARM)=0.000 E(CDIH)=13.229 E(NCS )=0.000 E(NOE )=28.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.487 E(kin)=43.985 temperature=3.065 | | Etotal =96.468 grad(E)=0.280 E(BOND)=38.731 E(ANGL)=40.753 | | E(DIHE)=10.311 E(IMPR)=23.624 E(VDW )=39.920 E(ELEC)=66.408 | | E(HARM)=0.000 E(CDIH)=3.769 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] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.02621 -0.04030 0.03617 ang. mom. [amu A/ps] : 109272.19243 125577.60746 43570.72061 kin. ener. [Kcal/mol] : 1.04140 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4036.859 E(kin)=5681.203 temperature=395.834 | | Etotal =-9718.062 grad(E)=32.561 E(BOND)=2011.799 E(ANGL)=1710.762 | | E(DIHE)=2260.127 E(IMPR)=454.773 E(VDW )=376.377 E(ELEC)=-16572.653 | | E(HARM)=0.000 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=31.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4440.385 E(kin)=5772.493 temperature=402.195 | | Etotal =-10212.877 grad(E)=31.771 E(BOND)=1908.970 E(ANGL)=1610.611 | | E(DIHE)=2266.829 E(IMPR)=330.936 E(VDW )=320.106 E(ELEC)=-16674.876 | | E(HARM)=0.000 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=14.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4284.374 E(kin)=5792.690 temperature=403.602 | | Etotal =-10077.065 grad(E)=31.694 E(BOND)=1973.786 E(ANGL)=1619.834 | | E(DIHE)=2272.458 E(IMPR)=358.142 E(VDW )=388.391 E(ELEC)=-16731.284 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=29.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.568 E(kin)=47.333 temperature=3.298 | | Etotal =106.924 grad(E)=0.331 E(BOND)=45.229 E(ANGL)=51.388 | | E(DIHE)=7.226 E(IMPR)=27.485 E(VDW )=24.350 E(ELEC)=53.772 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=5.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4541.343 E(kin)=5824.380 temperature=405.810 | | Etotal =-10365.723 grad(E)=31.261 E(BOND)=1871.191 E(ANGL)=1590.751 | | E(DIHE)=2238.699 E(IMPR)=333.831 E(VDW )=432.247 E(ELEC)=-16869.250 | | E(HARM)=0.000 E(CDIH)=7.927 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4471.091 E(kin)=5754.762 temperature=400.959 | | Etotal =-10225.853 grad(E)=31.420 E(BOND)=1951.188 E(ANGL)=1582.037 | | E(DIHE)=2260.450 E(IMPR)=315.179 E(VDW )=390.380 E(ELEC)=-16757.753 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=20.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.065 E(kin)=47.960 temperature=3.342 | | Etotal =61.255 grad(E)=0.361 E(BOND)=45.252 E(ANGL)=41.376 | | E(DIHE)=11.340 E(IMPR)=11.910 E(VDW )=57.027 E(ELEC)=71.702 | | E(HARM)=0.000 E(CDIH)=3.458 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4377.733 E(kin)=5773.726 temperature=402.281 | | Etotal =-10151.459 grad(E)=31.557 E(BOND)=1962.487 E(ANGL)=1600.936 | | E(DIHE)=2266.454 E(IMPR)=336.660 E(VDW )=389.385 E(ELEC)=-16744.518 | | E(HARM)=0.000 E(CDIH)=12.198 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.193 E(kin)=51.283 temperature=3.573 | | Etotal =114.573 grad(E)=0.372 E(BOND)=46.630 E(ANGL)=50.334 | | E(DIHE)=11.245 E(IMPR)=30.168 E(VDW )=43.858 E(ELEC)=64.741 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4551.610 E(kin)=5788.103 temperature=403.282 | | Etotal =-10339.713 grad(E)=31.024 E(BOND)=1876.958 E(ANGL)=1565.066 | | E(DIHE)=2249.120 E(IMPR)=317.724 E(VDW )=448.501 E(ELEC)=-16833.445 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=25.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4558.602 E(kin)=5740.520 temperature=399.967 | | Etotal =-10299.122 grad(E)=31.255 E(BOND)=1943.576 E(ANGL)=1593.097 | | E(DIHE)=2247.839 E(IMPR)=321.350 E(VDW )=459.329 E(ELEC)=-16910.582 | | E(HARM)=0.000 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=31.944 | | 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)=12.228 E(kin)=46.488 temperature=3.239 | | Etotal =45.649 grad(E)=0.306 E(BOND)=56.596 E(ANGL)=31.652 | | E(DIHE)=6.962 E(IMPR)=13.790 E(VDW )=22.882 E(ELEC)=55.011 | | E(HARM)=0.000 E(CDIH)=4.501 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4438.022 E(kin)=5762.658 temperature=401.509 | | Etotal =-10200.680 grad(E)=31.456 E(BOND)=1956.183 E(ANGL)=1598.323 | | E(DIHE)=2260.249 E(IMPR)=331.557 E(VDW )=412.700 E(ELEC)=-16799.873 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=27.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.555 E(kin)=52.141 temperature=3.633 | | Etotal =119.546 grad(E)=0.379 E(BOND)=50.958 E(ANGL)=45.129 | | E(DIHE)=13.321 E(IMPR)=26.874 E(VDW )=50.438 E(ELEC)=99.656 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=6.920 | | 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 614890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4666.100 E(kin)=5662.474 temperature=394.529 | | Etotal =-10328.574 grad(E)=31.278 E(BOND)=2007.437 E(ANGL)=1588.253 | | E(DIHE)=2265.811 E(IMPR)=312.078 E(VDW )=496.264 E(ELEC)=-17033.697 | | E(HARM)=0.000 E(CDIH)=17.380 E(NCS )=0.000 E(NOE )=17.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4588.132 E(kin)=5752.873 temperature=400.828 | | Etotal =-10341.005 grad(E)=31.216 E(BOND)=1936.791 E(ANGL)=1575.157 | | E(DIHE)=2257.304 E(IMPR)=312.889 E(VDW )=473.414 E(ELEC)=-16932.199 | | E(HARM)=0.000 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=23.077 | | 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)=42.523 E(kin)=47.244 temperature=3.292 | | Etotal =63.632 grad(E)=0.210 E(BOND)=43.822 E(ANGL)=25.439 | | E(DIHE)=7.089 E(IMPR)=10.896 E(VDW )=30.899 E(ELEC)=57.908 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=3.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4475.550 E(kin)=5760.211 temperature=401.339 | | Etotal =-10235.761 grad(E)=31.396 E(BOND)=1951.335 E(ANGL)=1592.531 | | E(DIHE)=2259.513 E(IMPR)=326.890 E(VDW )=427.878 E(ELEC)=-16832.955 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=26.225 | | 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)=135.114 E(kin)=51.137 temperature=3.563 | | Etotal =124.189 grad(E)=0.360 E(BOND)=49.982 E(ANGL)=42.307 | | E(DIHE)=12.136 E(IMPR)=25.232 E(VDW )=53.271 E(ELEC)=107.564 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=6.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.00022 0.01867 -0.00441 ang. mom. [amu A/ps] : 181895.58130 -89590.80214 55662.71909 kin. ener. [Kcal/mol] : 0.10593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4807.780 E(kin)=5385.474 temperature=375.229 | | Etotal =-10193.254 grad(E)=31.108 E(BOND)=1972.023 E(ANGL)=1634.156 | | E(DIHE)=2265.811 E(IMPR)=436.909 E(VDW )=496.264 E(ELEC)=-17033.697 | | E(HARM)=0.000 E(CDIH)=17.380 E(NCS )=0.000 E(NOE )=17.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5224.911 E(kin)=5447.007 temperature=379.517 | | Etotal =-10671.918 grad(E)=30.206 E(BOND)=1844.071 E(ANGL)=1514.310 | | E(DIHE)=2249.831 E(IMPR)=330.183 E(VDW )=503.344 E(ELEC)=-17147.738 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=20.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5088.534 E(kin)=5434.214 temperature=378.625 | | Etotal =-10522.748 grad(E)=30.576 E(BOND)=1878.144 E(ANGL)=1546.988 | | E(DIHE)=2257.684 E(IMPR)=343.832 E(VDW )=468.307 E(ELEC)=-17052.740 | | E(HARM)=0.000 E(CDIH)=11.184 E(NCS )=0.000 E(NOE )=23.854 | | 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)=127.009 E(kin)=43.133 temperature=3.005 | | Etotal =99.500 grad(E)=0.262 E(BOND)=36.390 E(ANGL)=29.673 | | E(DIHE)=11.322 E(IMPR)=19.917 E(VDW )=14.600 E(ELEC)=42.098 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=3.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5319.578 E(kin)=5407.906 temperature=376.792 | | Etotal =-10727.484 grad(E)=29.702 E(BOND)=1806.279 E(ANGL)=1486.940 | | E(DIHE)=2258.312 E(IMPR)=354.082 E(VDW )=397.578 E(ELEC)=-17071.291 | | E(HARM)=0.000 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=28.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5282.241 E(kin)=5392.160 temperature=375.695 | | Etotal =-10674.400 grad(E)=30.321 E(BOND)=1854.642 E(ANGL)=1516.279 | | E(DIHE)=2254.688 E(IMPR)=322.656 E(VDW )=485.256 E(ELEC)=-17148.375 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=26.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.795 E(kin)=37.509 temperature=2.613 | | Etotal =41.289 grad(E)=0.311 E(BOND)=45.148 E(ANGL)=36.764 | | E(DIHE)=10.995 E(IMPR)=14.271 E(VDW )=61.670 E(ELEC)=61.913 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5185.387 E(kin)=5413.187 temperature=377.160 | | Etotal =-10598.574 grad(E)=30.449 E(BOND)=1866.393 E(ANGL)=1531.634 | | E(DIHE)=2256.186 E(IMPR)=333.244 E(VDW )=476.781 E(ELEC)=-17100.558 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=25.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.152 E(kin)=45.562 temperature=3.174 | | Etotal =107.480 grad(E)=0.315 E(BOND)=42.654 E(ANGL)=36.767 | | E(DIHE)=11.260 E(IMPR)=20.305 E(VDW )=45.607 E(ELEC)=71.339 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=3.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5309.051 E(kin)=5449.708 temperature=379.705 | | Etotal =-10758.758 grad(E)=29.969 E(BOND)=1778.815 E(ANGL)=1460.522 | | E(DIHE)=2272.932 E(IMPR)=334.878 E(VDW )=407.018 E(ELEC)=-17038.265 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=18.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5299.849 E(kin)=5382.431 temperature=375.017 | | Etotal =-10682.280 grad(E)=30.280 E(BOND)=1850.292 E(ANGL)=1512.981 | | E(DIHE)=2268.958 E(IMPR)=317.390 E(VDW )=437.443 E(ELEC)=-17107.740 | | E(HARM)=0.000 E(CDIH)=12.505 E(NCS )=0.000 E(NOE )=25.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.027 E(kin)=39.771 temperature=2.771 | | Etotal =43.116 grad(E)=0.442 E(BOND)=41.626 E(ANGL)=35.657 | | E(DIHE)=6.460 E(IMPR)=12.180 E(VDW )=34.877 E(ELEC)=56.209 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=4.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5223.541 E(kin)=5402.935 temperature=376.446 | | Etotal =-10626.476 grad(E)=30.392 E(BOND)=1861.026 E(ANGL)=1525.416 | | E(DIHE)=2260.443 E(IMPR)=327.959 E(VDW )=463.668 E(ELEC)=-17102.952 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=25.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.509 E(kin)=46.058 temperature=3.209 | | Etotal =99.388 grad(E)=0.371 E(BOND)=42.990 E(ANGL)=37.447 | | E(DIHE)=11.606 E(IMPR)=19.498 E(VDW )=46.217 E(ELEC)=66.764 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=3.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5368.383 E(kin)=5362.053 temperature=373.598 | | Etotal =-10730.436 grad(E)=30.690 E(BOND)=1813.505 E(ANGL)=1534.435 | | E(DIHE)=2293.706 E(IMPR)=303.437 E(VDW )=500.396 E(ELEC)=-17215.401 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=31.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5363.198 E(kin)=5389.192 temperature=375.488 | | Etotal =-10752.389 grad(E)=30.206 E(BOND)=1849.657 E(ANGL)=1504.320 | | E(DIHE)=2280.804 E(IMPR)=311.191 E(VDW )=477.979 E(ELEC)=-17213.692 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=25.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.028 E(kin)=40.992 temperature=2.856 | | Etotal =41.872 grad(E)=0.406 E(BOND)=43.629 E(ANGL)=33.617 | | E(DIHE)=13.513 E(IMPR)=13.156 E(VDW )=26.003 E(ELEC)=46.412 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=2.886 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5258.455 E(kin)=5399.499 temperature=376.207 | | Etotal =-10657.955 grad(E)=30.346 E(BOND)=1858.184 E(ANGL)=1520.142 | | E(DIHE)=2265.533 E(IMPR)=323.767 E(VDW )=467.246 E(ELEC)=-17130.637 | | E(HARM)=0.000 E(CDIH)=12.442 E(NCS )=0.000 E(NOE )=25.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.703 E(kin)=45.238 temperature=3.152 | | Etotal =104.017 grad(E)=0.388 E(BOND)=43.430 E(ANGL)=37.652 | | E(DIHE)=14.980 E(IMPR)=19.522 E(VDW )=42.538 E(ELEC)=78.619 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=3.686 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.01439 0.03326 0.01046 ang. mom. [amu A/ps] : -4752.41359-130327.62637-267651.15683 kin. ener. [Kcal/mol] : 0.40932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5541.873 E(kin)=5047.889 temperature=351.708 | | Etotal =-10589.762 grad(E)=30.665 E(BOND)=1785.598 E(ANGL)=1581.642 | | E(DIHE)=2293.706 E(IMPR)=424.812 E(VDW )=500.396 E(ELEC)=-17215.401 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=31.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5934.149 E(kin)=5049.567 temperature=351.825 | | Etotal =-10983.716 grad(E)=29.667 E(BOND)=1739.570 E(ANGL)=1444.964 | | E(DIHE)=2279.274 E(IMPR)=324.694 E(VDW )=500.003 E(ELEC)=-17296.357 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=16.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5844.462 E(kin)=5070.758 temperature=353.302 | | Etotal =-10915.220 grad(E)=29.912 E(BOND)=1800.380 E(ANGL)=1483.986 | | E(DIHE)=2288.727 E(IMPR)=334.041 E(VDW )=495.818 E(ELEC)=-17353.596 | | E(HARM)=0.000 E(CDIH)=10.243 E(NCS )=0.000 E(NOE )=25.180 | | 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)=127.590 E(kin)=57.145 temperature=3.982 | | Etotal =91.018 grad(E)=0.250 E(BOND)=39.306 E(ANGL)=32.473 | | E(DIHE)=8.988 E(IMPR)=24.827 E(VDW )=10.420 E(ELEC)=36.348 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6122.942 E(kin)=5048.176 temperature=351.728 | | Etotal =-11171.118 grad(E)=29.551 E(BOND)=1809.912 E(ANGL)=1430.243 | | E(DIHE)=2263.552 E(IMPR)=314.373 E(VDW )=517.789 E(ELEC)=-17548.312 | | E(HARM)=0.000 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=30.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6008.143 E(kin)=5046.875 temperature=351.638 | | Etotal =-11055.018 grad(E)=29.703 E(BOND)=1781.461 E(ANGL)=1451.206 | | E(DIHE)=2278.980 E(IMPR)=316.885 E(VDW )=520.376 E(ELEC)=-17440.064 | | E(HARM)=0.000 E(CDIH)=12.297 E(NCS )=0.000 E(NOE )=23.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.123 E(kin)=33.333 temperature=2.322 | | Etotal =75.946 grad(E)=0.173 E(BOND)=38.745 E(ANGL)=21.846 | | E(DIHE)=9.161 E(IMPR)=6.769 E(VDW )=41.225 E(ELEC)=93.689 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=3.780 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5926.303 E(kin)=5058.817 temperature=352.470 | | Etotal =-10985.119 grad(E)=29.808 E(BOND)=1790.921 E(ANGL)=1467.596 | | E(DIHE)=2283.854 E(IMPR)=325.463 E(VDW )=508.097 E(ELEC)=-17396.830 | | E(HARM)=0.000 E(CDIH)=11.270 E(NCS )=0.000 E(NOE )=24.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.730 E(kin)=48.280 temperature=3.364 | | Etotal =109.142 grad(E)=0.239 E(BOND)=40.157 E(ANGL)=32.164 | | E(DIHE)=10.301 E(IMPR)=20.116 E(VDW )=32.478 E(ELEC)=83.178 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=3.401 | | 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 619965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6268.171 E(kin)=5016.799 temperature=349.542 | | Etotal =-11284.969 grad(E)=29.538 E(BOND)=1742.956 E(ANGL)=1441.785 | | E(DIHE)=2274.697 E(IMPR)=317.073 E(VDW )=585.747 E(ELEC)=-17691.236 | | E(HARM)=0.000 E(CDIH)=14.647 E(NCS )=0.000 E(NOE )=29.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6213.614 E(kin)=5041.064 temperature=351.233 | | Etotal =-11254.678 grad(E)=29.413 E(BOND)=1763.093 E(ANGL)=1432.721 | | E(DIHE)=2258.451 E(IMPR)=314.241 E(VDW )=572.882 E(ELEC)=-17631.941 | | E(HARM)=0.000 E(CDIH)=11.111 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.560 E(kin)=32.304 temperature=2.251 | | Etotal =40.480 grad(E)=0.212 E(BOND)=33.565 E(ANGL)=20.552 | | E(DIHE)=8.096 E(IMPR)=16.168 E(VDW )=23.196 E(ELEC)=41.561 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6022.073 E(kin)=5052.899 temperature=352.057 | | Etotal =-11074.972 grad(E)=29.676 E(BOND)=1781.645 E(ANGL)=1455.971 | | E(DIHE)=2275.386 E(IMPR)=321.723 E(VDW )=529.692 E(ELEC)=-17475.201 | | E(HARM)=0.000 E(CDIH)=11.217 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.232 E(kin)=44.405 temperature=3.094 | | Etotal =156.954 grad(E)=0.296 E(BOND)=40.282 E(ANGL)=33.178 | | E(DIHE)=15.362 E(IMPR)=19.619 E(VDW )=42.606 E(ELEC)=132.181 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6228.710 E(kin)=5014.401 temperature=349.375 | | Etotal =-11243.110 grad(E)=29.299 E(BOND)=1780.664 E(ANGL)=1425.926 | | E(DIHE)=2259.983 E(IMPR)=326.843 E(VDW )=567.613 E(ELEC)=-17644.695 | | E(HARM)=0.000 E(CDIH)=14.738 E(NCS )=0.000 E(NOE )=25.817 | | 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)=-6226.446 E(kin)=5018.338 temperature=349.649 | | Etotal =-11244.784 grad(E)=29.311 E(BOND)=1759.011 E(ANGL)=1426.113 | | E(DIHE)=2264.832 E(IMPR)=312.415 E(VDW )=612.045 E(ELEC)=-17659.614 | | E(HARM)=0.000 E(CDIH)=15.292 E(NCS )=0.000 E(NOE )=25.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.968 E(kin)=32.684 temperature=2.277 | | Etotal =33.530 grad(E)=0.222 E(BOND)=32.229 E(ANGL)=24.873 | | E(DIHE)=6.728 E(IMPR)=14.679 E(VDW )=31.406 E(ELEC)=34.929 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=2.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6073.166 E(kin)=5044.259 temperature=351.455 | | Etotal =-11117.425 grad(E)=29.585 E(BOND)=1775.986 E(ANGL)=1448.507 | | E(DIHE)=2272.748 E(IMPR)=319.396 E(VDW )=550.280 E(ELEC)=-17521.304 | | E(HARM)=0.000 E(CDIH)=12.236 E(NCS )=0.000 E(NOE )=24.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.466 E(kin)=44.384 temperature=3.092 | | Etotal =155.447 grad(E)=0.321 E(BOND)=39.657 E(ANGL)=33.873 | | E(DIHE)=14.463 E(IMPR)=18.942 E(VDW )=53.662 E(ELEC)=140.661 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=3.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.00942 -0.03893 0.00927 ang. mom. [amu A/ps] :-163880.56485 -3793.14369 33775.62473 kin. ener. [Kcal/mol] : 0.48636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6482.822 E(kin)=4617.047 temperature=321.690 | | Etotal =-11099.869 grad(E)=29.344 E(BOND)=1750.269 E(ANGL)=1468.825 | | E(DIHE)=2259.983 E(IMPR)=457.580 E(VDW )=567.613 E(ELEC)=-17644.695 | | E(HARM)=0.000 E(CDIH)=14.738 E(NCS )=0.000 E(NOE )=25.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6892.326 E(kin)=4667.545 temperature=325.208 | | Etotal =-11559.871 grad(E)=28.395 E(BOND)=1723.168 E(ANGL)=1361.688 | | E(DIHE)=2268.787 E(IMPR)=320.919 E(VDW )=611.085 E(ELEC)=-17886.507 | | E(HARM)=0.000 E(CDIH)=13.801 E(NCS )=0.000 E(NOE )=27.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6731.539 E(kin)=4715.706 temperature=328.564 | | Etotal =-11447.245 grad(E)=28.469 E(BOND)=1708.463 E(ANGL)=1372.966 | | E(DIHE)=2267.553 E(IMPR)=335.072 E(VDW )=574.054 E(ELEC)=-17745.458 | | E(HARM)=0.000 E(CDIH)=14.275 E(NCS )=0.000 E(NOE )=25.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.122 E(kin)=46.304 temperature=3.226 | | Etotal =126.401 grad(E)=0.421 E(BOND)=30.771 E(ANGL)=33.185 | | E(DIHE)=4.743 E(IMPR)=32.649 E(VDW )=43.327 E(ELEC)=120.053 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=3.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7014.213 E(kin)=4649.401 temperature=323.944 | | Etotal =-11663.614 grad(E)=27.945 E(BOND)=1721.519 E(ANGL)=1282.767 | | E(DIHE)=2270.319 E(IMPR)=318.999 E(VDW )=613.283 E(ELEC)=-17905.415 | | E(HARM)=0.000 E(CDIH)=11.388 E(NCS )=0.000 E(NOE )=23.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6961.138 E(kin)=4678.620 temperature=325.980 | | Etotal =-11639.759 grad(E)=28.100 E(BOND)=1683.445 E(ANGL)=1346.314 | | E(DIHE)=2261.699 E(IMPR)=314.990 E(VDW )=628.971 E(ELEC)=-17916.096 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=28.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.312 E(kin)=35.632 temperature=2.483 | | Etotal =44.207 grad(E)=0.310 E(BOND)=34.938 E(ANGL)=33.404 | | E(DIHE)=5.948 E(IMPR)=13.079 E(VDW )=12.914 E(ELEC)=38.490 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=5.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6846.339 E(kin)=4697.163 temperature=327.272 | | Etotal =-11543.502 grad(E)=28.285 E(BOND)=1695.954 E(ANGL)=1359.640 | | E(DIHE)=2264.626 E(IMPR)=325.031 E(VDW )=601.513 E(ELEC)=-17830.777 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=27.328 | | 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)=152.342 E(kin)=45.285 temperature=3.155 | | Etotal =135.023 grad(E)=0.413 E(BOND)=35.217 E(ANGL)=35.863 | | E(DIHE)=6.124 E(IMPR)=26.820 E(VDW )=42.142 E(ELEC)=123.395 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7035.380 E(kin)=4665.625 temperature=325.074 | | Etotal =-11701.004 grad(E)=27.604 E(BOND)=1679.577 E(ANGL)=1275.867 | | E(DIHE)=2285.370 E(IMPR)=328.736 E(VDW )=746.871 E(ELEC)=-18059.161 | | E(HARM)=0.000 E(CDIH)=16.187 E(NCS )=0.000 E(NOE )=25.549 | | 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)=-7013.405 E(kin)=4666.657 temperature=325.146 | | Etotal =-11680.062 grad(E)=28.021 E(BOND)=1677.095 E(ANGL)=1302.053 | | E(DIHE)=2285.399 E(IMPR)=305.019 E(VDW )=635.779 E(ELEC)=-17927.900 | | E(HARM)=0.000 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=27.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.987 E(kin)=35.102 temperature=2.446 | | Etotal =37.654 grad(E)=0.258 E(BOND)=40.180 E(ANGL)=26.889 | | E(DIHE)=8.867 E(IMPR)=10.380 E(VDW )=49.338 E(ELEC)=73.703 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=2.779 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6902.027 E(kin)=4686.994 temperature=326.563 | | Etotal =-11589.022 grad(E)=28.197 E(BOND)=1689.668 E(ANGL)=1340.444 | | E(DIHE)=2271.550 E(IMPR)=318.360 E(VDW )=612.935 E(ELEC)=-17863.152 | | E(HARM)=0.000 E(CDIH)=13.690 E(NCS )=0.000 E(NOE )=27.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.549 E(kin)=44.550 temperature=3.104 | | Etotal =129.502 grad(E)=0.389 E(BOND)=38.000 E(ANGL)=42.841 | | E(DIHE)=12.129 E(IMPR)=24.585 E(VDW )=47.501 E(ELEC)=118.566 | | E(HARM)=0.000 E(CDIH)=4.292 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 | ------------------------------------------------------------------------------- NBONDS: found 626871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6986.163 E(kin)=4681.315 temperature=326.168 | | Etotal =-11667.478 grad(E)=27.751 E(BOND)=1641.095 E(ANGL)=1328.771 | | E(DIHE)=2282.134 E(IMPR)=316.560 E(VDW )=655.958 E(ELEC)=-17934.503 | | E(HARM)=0.000 E(CDIH)=12.118 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7005.083 E(kin)=4658.848 temperature=324.602 | | Etotal =-11663.931 grad(E)=28.056 E(BOND)=1682.952 E(ANGL)=1341.504 | | E(DIHE)=2290.206 E(IMPR)=314.371 E(VDW )=693.560 E(ELEC)=-18025.873 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=25.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.376 E(kin)=32.934 temperature=2.295 | | Etotal =33.829 grad(E)=0.272 E(BOND)=37.005 E(ANGL)=27.878 | | E(DIHE)=6.445 E(IMPR)=12.965 E(VDW )=41.022 E(ELEC)=40.975 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=4.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6927.791 E(kin)=4679.958 temperature=326.073 | | Etotal =-11607.749 grad(E)=28.162 E(BOND)=1687.989 E(ANGL)=1340.709 | | E(DIHE)=2276.214 E(IMPR)=317.363 E(VDW )=633.091 E(ELEC)=-17903.832 | | E(HARM)=0.000 E(CDIH)=13.698 E(NCS )=0.000 E(NOE )=27.018 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.469 E(kin)=43.683 temperature=3.044 | | Etotal =117.968 grad(E)=0.369 E(BOND)=37.865 E(ANGL)=39.636 | | E(DIHE)=13.637 E(IMPR)=22.324 E(VDW )=57.721 E(ELEC)=126.205 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=4.139 | | 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] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.03625 0.05013 0.00025 ang. mom. [amu A/ps] :-106552.19502 -89189.76049-126988.20032 kin. ener. [Kcal/mol] : 1.10114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7278.352 E(kin)=4251.566 temperature=296.225 | | Etotal =-11529.918 grad(E)=27.912 E(BOND)=1612.365 E(ANGL)=1371.710 | | E(DIHE)=2282.134 E(IMPR)=439.912 E(VDW )=655.958 E(ELEC)=-17934.503 | | E(HARM)=0.000 E(CDIH)=12.118 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 629064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7673.601 E(kin)=4380.003 temperature=305.174 | | Etotal =-12053.604 grad(E)=26.838 E(BOND)=1542.200 E(ANGL)=1236.747 | | E(DIHE)=2286.490 E(IMPR)=305.528 E(VDW )=626.611 E(ELEC)=-18096.637 | | E(HARM)=0.000 E(CDIH)=17.524 E(NCS )=0.000 E(NOE )=27.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7532.821 E(kin)=4356.306 temperature=303.523 | | Etotal =-11889.127 grad(E)=27.219 E(BOND)=1598.806 E(ANGL)=1280.392 | | E(DIHE)=2290.652 E(IMPR)=326.062 E(VDW )=602.338 E(ELEC)=-18030.503 | | E(HARM)=0.000 E(CDIH)=13.549 E(NCS )=0.000 E(NOE )=29.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.092 E(kin)=46.908 temperature=3.268 | | Etotal =114.369 grad(E)=0.267 E(BOND)=42.907 E(ANGL)=32.528 | | E(DIHE)=4.577 E(IMPR)=30.312 E(VDW )=27.252 E(ELEC)=46.860 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7836.979 E(kin)=4275.517 temperature=297.894 | | Etotal =-12112.496 grad(E)=27.078 E(BOND)=1627.404 E(ANGL)=1272.268 | | E(DIHE)=2276.614 E(IMPR)=290.110 E(VDW )=687.604 E(ELEC)=-18294.926 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=20.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7790.187 E(kin)=4324.093 temperature=301.278 | | Etotal =-12114.280 grad(E)=26.835 E(BOND)=1575.958 E(ANGL)=1230.687 | | E(DIHE)=2275.722 E(IMPR)=306.169 E(VDW )=649.394 E(ELEC)=-18193.642 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=28.729 | | 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)=48.537 E(kin)=36.055 temperature=2.512 | | Etotal =47.760 grad(E)=0.229 E(BOND)=32.130 E(ANGL)=17.850 | | E(DIHE)=10.037 E(IMPR)=10.726 E(VDW )=30.703 E(ELEC)=51.749 | | E(HARM)=0.000 E(CDIH)=2.724 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)=-7661.504 E(kin)=4340.199 temperature=302.401 | | Etotal =-12001.703 grad(E)=27.027 E(BOND)=1587.382 E(ANGL)=1255.540 | | E(DIHE)=2283.187 E(IMPR)=316.115 E(VDW )=625.866 E(ELEC)=-18112.072 | | E(HARM)=0.000 E(CDIH)=13.126 E(NCS )=0.000 E(NOE )=29.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.669 E(kin)=44.828 temperature=3.123 | | Etotal =142.668 grad(E)=0.314 E(BOND)=39.587 E(ANGL)=36.138 | | E(DIHE)=10.797 E(IMPR)=24.817 E(VDW )=37.366 E(ELEC)=95.344 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=3.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7948.884 E(kin)=4287.224 temperature=298.709 | | Etotal =-12236.108 grad(E)=26.723 E(BOND)=1571.370 E(ANGL)=1241.630 | | E(DIHE)=2287.049 E(IMPR)=301.086 E(VDW )=811.491 E(ELEC)=-18491.630 | | E(HARM)=0.000 E(CDIH)=15.050 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7937.339 E(kin)=4319.428 temperature=300.953 | | Etotal =-12256.767 grad(E)=26.657 E(BOND)=1575.145 E(ANGL)=1210.105 | | E(DIHE)=2267.359 E(IMPR)=303.356 E(VDW )=760.117 E(ELEC)=-18412.223 | | E(HARM)=0.000 E(CDIH)=13.522 E(NCS )=0.000 E(NOE )=25.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.271 E(kin)=39.424 temperature=2.747 | | Etotal =50.305 grad(E)=0.175 E(BOND)=26.349 E(ANGL)=21.330 | | E(DIHE)=12.404 E(IMPR)=11.211 E(VDW )=26.413 E(ELEC)=65.102 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=1.706 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7753.449 E(kin)=4333.276 temperature=301.918 | | Etotal =-12086.725 grad(E)=26.903 E(BOND)=1583.303 E(ANGL)=1240.395 | | E(DIHE)=2277.911 E(IMPR)=311.862 E(VDW )=670.617 E(ELEC)=-18212.122 | | E(HARM)=0.000 E(CDIH)=13.258 E(NCS )=0.000 E(NOE )=28.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.215 E(kin)=44.200 temperature=3.080 | | Etotal =169.912 grad(E)=0.326 E(BOND)=36.187 E(ANGL)=38.484 | | E(DIHE)=13.589 E(IMPR)=22.105 E(VDW )=71.893 E(ELEC)=165.811 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=3.487 | | 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 632603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8038.145 E(kin)=4329.771 temperature=301.674 | | Etotal =-12367.916 grad(E)=26.390 E(BOND)=1522.396 E(ANGL)=1194.572 | | E(DIHE)=2273.721 E(IMPR)=293.638 E(VDW )=719.805 E(ELEC)=-18414.322 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=28.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7969.823 E(kin)=4317.298 temperature=300.805 | | Etotal =-12287.122 grad(E)=26.631 E(BOND)=1566.791 E(ANGL)=1210.789 | | E(DIHE)=2269.444 E(IMPR)=301.661 E(VDW )=761.138 E(ELEC)=-18436.505 | | E(HARM)=0.000 E(CDIH)=12.686 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 50 steps ----------------------- | E(kin)+E(total)=23.089 E(kin)=21.133 temperature=1.472 | | Etotal =37.644 grad(E)=0.147 E(BOND)=29.778 E(ANGL)=18.525 | | E(DIHE)=8.034 E(IMPR)=12.459 E(VDW )=29.632 E(ELEC)=25.942 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=3.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7807.543 E(kin)=4329.281 temperature=301.640 | | Etotal =-12136.824 grad(E)=26.835 E(BOND)=1579.175 E(ANGL)=1232.993 | | E(DIHE)=2275.794 E(IMPR)=309.312 E(VDW )=693.247 E(ELEC)=-18268.218 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=27.758 | | 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)=188.362 E(kin)=40.308 temperature=2.808 | | Etotal =171.862 grad(E)=0.315 E(BOND)=35.425 E(ANGL)=36.891 | | E(DIHE)=12.965 E(IMPR)=20.611 E(VDW )=75.049 E(ELEC)=173.863 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.02391 -0.00338 0.01009 ang. mom. [amu A/ps] : -22624.53816 -97255.71757 63319.34189 kin. ener. [Kcal/mol] : 0.19704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8377.268 E(kin)=3884.657 temperature=270.661 | | Etotal =-12261.925 grad(E)=26.742 E(BOND)=1498.589 E(ANGL)=1234.403 | | E(DIHE)=2273.721 E(IMPR)=383.606 E(VDW )=719.805 E(ELEC)=-18414.322 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=28.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8641.019 E(kin)=3993.370 temperature=278.235 | | Etotal =-12634.389 grad(E)=25.845 E(BOND)=1456.285 E(ANGL)=1133.904 | | E(DIHE)=2274.598 E(IMPR)=285.385 E(VDW )=771.447 E(ELEC)=-18605.233 | | E(HARM)=0.000 E(CDIH)=20.092 E(NCS )=0.000 E(NOE )=29.133 | | 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)=-8551.657 E(kin)=3981.042 temperature=277.376 | | Etotal =-12532.699 grad(E)=26.075 E(BOND)=1502.203 E(ANGL)=1156.744 | | E(DIHE)=2269.391 E(IMPR)=297.534 E(VDW )=733.194 E(ELEC)=-18535.542 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=29.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.359 E(kin)=30.884 temperature=2.152 | | Etotal =66.153 grad(E)=0.211 E(BOND)=32.493 E(ANGL)=24.684 | | E(DIHE)=7.053 E(IMPR)=18.480 E(VDW )=24.694 E(ELEC)=58.704 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=1.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8741.983 E(kin)=3934.176 temperature=274.111 | | Etotal =-12676.160 grad(E)=25.614 E(BOND)=1469.425 E(ANGL)=1115.744 | | E(DIHE)=2265.634 E(IMPR)=286.838 E(VDW )=773.810 E(ELEC)=-18630.474 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=29.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8693.035 E(kin)=3957.467 temperature=275.734 | | Etotal =-12650.502 grad(E)=25.907 E(BOND)=1496.610 E(ANGL)=1134.771 | | E(DIHE)=2268.324 E(IMPR)=273.526 E(VDW )=765.698 E(ELEC)=-18631.961 | | E(HARM)=0.000 E(CDIH)=15.936 E(NCS )=0.000 E(NOE )=26.594 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.874 E(kin)=24.348 temperature=1.696 | | Etotal =37.803 grad(E)=0.200 E(BOND)=24.344 E(ANGL)=16.887 | | E(DIHE)=5.920 E(IMPR)=11.326 E(VDW )=9.439 E(ELEC)=25.953 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=2.071 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8622.346 E(kin)=3969.255 temperature=276.555 | | Etotal =-12591.601 grad(E)=25.991 E(BOND)=1499.407 E(ANGL)=1145.758 | | E(DIHE)=2268.858 E(IMPR)=285.530 E(VDW )=749.446 E(ELEC)=-18583.752 | | E(HARM)=0.000 E(CDIH)=15.186 E(NCS )=0.000 E(NOE )=27.967 | | 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)=94.155 E(kin)=30.204 temperature=2.104 | | Etotal =79.825 grad(E)=0.222 E(BOND)=28.845 E(ANGL)=23.831 | | E(DIHE)=6.533 E(IMPR)=19.468 E(VDW )=24.771 E(ELEC)=66.212 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8830.564 E(kin)=3988.381 temperature=277.888 | | Etotal =-12818.946 grad(E)=25.346 E(BOND)=1420.256 E(ANGL)=1099.307 | | E(DIHE)=2281.143 E(IMPR)=271.761 E(VDW )=789.307 E(ELEC)=-18715.463 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=22.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8751.129 E(kin)=3958.933 temperature=275.836 | | Etotal =-12710.062 grad(E)=25.844 E(BOND)=1493.598 E(ANGL)=1122.294 | | E(DIHE)=2277.117 E(IMPR)=284.977 E(VDW )=781.023 E(ELEC)=-18705.961 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=24.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.408 E(kin)=32.881 temperature=2.291 | | Etotal =60.430 grad(E)=0.267 E(BOND)=28.695 E(ANGL)=22.623 | | E(DIHE)=8.192 E(IMPR)=9.400 E(VDW )=15.206 E(ELEC)=50.523 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8665.274 E(kin)=3965.814 temperature=276.315 | | Etotal =-12631.088 grad(E)=25.942 E(BOND)=1497.470 E(ANGL)=1137.936 | | E(DIHE)=2271.611 E(IMPR)=285.346 E(VDW )=759.972 E(ELEC)=-18624.488 | | E(HARM)=0.000 E(CDIH)=14.287 E(NCS )=0.000 E(NOE )=26.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.257 E(kin)=31.500 temperature=2.195 | | Etotal =92.648 grad(E)=0.248 E(BOND)=28.925 E(ANGL)=25.915 | | E(DIHE)=8.123 E(IMPR)=16.798 E(VDW )=26.603 E(ELEC)=84.217 | | E(HARM)=0.000 E(CDIH)=3.372 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 | ------------------------------------------------------------------------------- NBONDS: found 636059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8789.929 E(kin)=3946.305 temperature=274.956 | | Etotal =-12736.234 grad(E)=25.703 E(BOND)=1437.941 E(ANGL)=1117.466 | | E(DIHE)=2278.675 E(IMPR)=283.005 E(VDW )=790.381 E(ELEC)=-18685.114 | | E(HARM)=0.000 E(CDIH)=15.194 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)=-8808.416 E(kin)=3941.249 temperature=274.604 | | Etotal =-12749.665 grad(E)=25.774 E(BOND)=1492.423 E(ANGL)=1128.927 | | E(DIHE)=2281.531 E(IMPR)=273.229 E(VDW )=838.003 E(ELEC)=-18799.013 | | E(HARM)=0.000 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=23.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.247 E(kin)=25.071 temperature=1.747 | | Etotal =25.570 grad(E)=0.203 E(BOND)=32.243 E(ANGL)=22.742 | | E(DIHE)=5.068 E(IMPR)=7.530 E(VDW )=29.620 E(ELEC)=47.226 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=3.906 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8701.059 E(kin)=3959.673 temperature=275.888 | | Etotal =-12660.732 grad(E)=25.900 E(BOND)=1496.209 E(ANGL)=1135.684 | | E(DIHE)=2274.091 E(IMPR)=282.316 E(VDW )=779.480 E(ELEC)=-18668.119 | | E(HARM)=0.000 E(CDIH)=13.562 E(NCS )=0.000 E(NOE )=26.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.532 E(kin)=31.851 temperature=2.219 | | Etotal =96.112 grad(E)=0.248 E(BOND)=29.869 E(ANGL)=25.460 | | E(DIHE)=8.623 E(IMPR)=15.917 E(VDW )=43.495 E(ELEC)=107.647 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=3.590 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.03022 -0.01735 -0.04635 ang. mom. [amu A/ps] : 124617.03885 79138.12649 -70112.44722 kin. ener. [Kcal/mol] : 0.96752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8966.475 E(kin)=3667.751 temperature=255.548 | | Etotal =-12634.226 grad(E)=26.298 E(BOND)=1414.975 E(ANGL)=1156.677 | | E(DIHE)=2278.675 E(IMPR)=368.769 E(VDW )=790.381 E(ELEC)=-18685.114 | | E(HARM)=0.000 E(CDIH)=15.194 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 | ------------------------------------------------------------------------------- NBONDS: found 637100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9511.258 E(kin)=3647.916 temperature=254.166 | | Etotal =-13159.174 grad(E)=24.610 E(BOND)=1388.535 E(ANGL)=1024.507 | | E(DIHE)=2270.903 E(IMPR)=272.133 E(VDW )=808.475 E(ELEC)=-18965.300 | | E(HARM)=0.000 E(CDIH)=17.847 E(NCS )=0.000 E(NOE )=23.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9334.915 E(kin)=3653.733 temperature=254.571 | | Etotal =-12988.648 grad(E)=25.283 E(BOND)=1439.593 E(ANGL)=1077.663 | | E(DIHE)=2280.057 E(IMPR)=271.801 E(VDW )=781.756 E(ELEC)=-18873.243 | | E(HARM)=0.000 E(CDIH)=10.579 E(NCS )=0.000 E(NOE )=23.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.384 E(kin)=47.246 temperature=3.292 | | Etotal =125.235 grad(E)=0.377 E(BOND)=28.637 E(ANGL)=35.127 | | E(DIHE)=5.607 E(IMPR)=16.879 E(VDW )=17.909 E(ELEC)=73.494 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9636.243 E(kin)=3592.606 temperature=250.312 | | Etotal =-13228.849 grad(E)=24.688 E(BOND)=1440.322 E(ANGL)=1032.079 | | E(DIHE)=2249.928 E(IMPR)=247.381 E(VDW )=818.389 E(ELEC)=-19061.312 | | E(HARM)=0.000 E(CDIH)=13.099 E(NCS )=0.000 E(NOE )=31.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9611.997 E(kin)=3602.385 temperature=250.994 | | Etotal =-13214.382 grad(E)=24.820 E(BOND)=1420.829 E(ANGL)=1036.396 | | E(DIHE)=2260.949 E(IMPR)=263.444 E(VDW )=839.918 E(ELEC)=-19077.488 | | E(HARM)=0.000 E(CDIH)=12.844 E(NCS )=0.000 E(NOE )=28.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.969 E(kin)=26.617 temperature=1.855 | | Etotal =38.183 grad(E)=0.222 E(BOND)=19.764 E(ANGL)=17.901 | | E(DIHE)=5.884 E(IMPR)=11.092 E(VDW )=34.000 E(ELEC)=48.956 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=3.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9473.456 E(kin)=3628.059 temperature=252.783 | | Etotal =-13101.515 grad(E)=25.052 E(BOND)=1430.211 E(ANGL)=1057.030 | | E(DIHE)=2270.503 E(IMPR)=267.622 E(VDW )=810.837 E(ELEC)=-18975.366 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=25.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.604 E(kin)=46.146 temperature=3.215 | | Etotal =145.979 grad(E)=0.386 E(BOND)=26.332 E(ANGL)=34.683 | | E(DIHE)=11.150 E(IMPR)=14.881 E(VDW )=39.800 E(ELEC)=119.700 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=4.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9682.393 E(kin)=3562.172 temperature=248.192 | | Etotal =-13244.564 grad(E)=24.814 E(BOND)=1407.347 E(ANGL)=1045.840 | | E(DIHE)=2256.968 E(IMPR)=265.187 E(VDW )=813.553 E(ELEC)=-19063.247 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=22.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9650.018 E(kin)=3593.498 temperature=250.375 | | Etotal =-13243.516 grad(E)=24.756 E(BOND)=1409.347 E(ANGL)=1031.742 | | E(DIHE)=2253.493 E(IMPR)=250.236 E(VDW )=819.064 E(ELEC)=-19042.136 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=21.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.417 E(kin)=27.954 temperature=1.948 | | Etotal =31.965 grad(E)=0.244 E(BOND)=19.055 E(ANGL)=18.179 | | E(DIHE)=6.237 E(IMPR)=12.182 E(VDW )=19.120 E(ELEC)=17.888 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=2.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9532.310 E(kin)=3616.539 temperature=251.980 | | Etotal =-13148.849 grad(E)=24.953 E(BOND)=1423.256 E(ANGL)=1048.600 | | E(DIHE)=2264.833 E(IMPR)=261.827 E(VDW )=813.579 E(ELEC)=-18997.622 | | E(HARM)=0.000 E(CDIH)=12.086 E(NCS )=0.000 E(NOE )=24.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.018 E(kin)=44.108 temperature=3.073 | | Etotal =137.942 grad(E)=0.372 E(BOND)=26.077 E(ANGL)=32.469 | | E(DIHE)=12.655 E(IMPR)=16.256 E(VDW )=34.539 E(ELEC)=103.196 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9654.059 E(kin)=3559.152 temperature=247.982 | | Etotal =-13213.211 grad(E)=24.870 E(BOND)=1397.577 E(ANGL)=1071.797 | | E(DIHE)=2254.576 E(IMPR)=270.539 E(VDW )=912.059 E(ELEC)=-19154.085 | | E(HARM)=0.000 E(CDIH)=9.604 E(NCS )=0.000 E(NOE )=24.723 | | 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)=-9685.588 E(kin)=3584.467 temperature=249.745 | | Etotal =-13270.055 grad(E)=24.660 E(BOND)=1409.193 E(ANGL)=1039.588 | | E(DIHE)=2246.279 E(IMPR)=253.279 E(VDW )=860.782 E(ELEC)=-19112.971 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=24.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.643 E(kin)=28.396 temperature=1.979 | | Etotal =32.218 grad(E)=0.261 E(BOND)=22.772 E(ANGL)=19.481 | | E(DIHE)=6.078 E(IMPR)=10.438 E(VDW )=25.042 E(ELEC)=27.125 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=2.089 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9570.630 E(kin)=3608.521 temperature=251.421 | | Etotal =-13179.151 grad(E)=24.880 E(BOND)=1419.740 E(ANGL)=1046.347 | | E(DIHE)=2260.194 E(IMPR)=259.690 E(VDW )=825.380 E(ELEC)=-19026.460 | | E(HARM)=0.000 E(CDIH)=11.506 E(NCS )=0.000 E(NOE )=24.452 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.420 E(kin)=43.054 temperature=3.000 | | Etotal =131.473 grad(E)=0.370 E(BOND)=26.014 E(ANGL)=30.013 | | E(DIHE)=13.924 E(IMPR)=15.464 E(VDW )=38.331 E(ELEC)=103.275 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=4.108 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.01238 -0.03526 0.01730 ang. mom. [amu A/ps] : 146442.61504 -25607.55343 179394.79741 kin. ener. [Kcal/mol] : 0.48780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9822.248 E(kin)=3297.349 temperature=229.741 | | Etotal =-13119.597 grad(E)=25.632 E(BOND)=1374.541 E(ANGL)=1108.522 | | E(DIHE)=2254.576 E(IMPR)=350.464 E(VDW )=912.059 E(ELEC)=-19154.085 | | E(HARM)=0.000 E(CDIH)=9.604 E(NCS )=0.000 E(NOE )=24.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10329.295 E(kin)=3253.714 temperature=226.700 | | Etotal =-13583.009 grad(E)=24.204 E(BOND)=1335.055 E(ANGL)=984.993 | | E(DIHE)=2252.460 E(IMPR)=234.276 E(VDW )=865.600 E(ELEC)=-19282.717 | | E(HARM)=0.000 E(CDIH)=9.340 E(NCS )=0.000 E(NOE )=17.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10179.975 E(kin)=3289.818 temperature=229.216 | | Etotal =-13469.794 grad(E)=24.540 E(BOND)=1343.165 E(ANGL)=1001.199 | | E(DIHE)=2255.713 E(IMPR)=268.714 E(VDW )=849.649 E(ELEC)=-19224.098 | | E(HARM)=0.000 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=25.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.163 E(kin)=51.475 temperature=3.586 | | Etotal =100.310 grad(E)=0.315 E(BOND)=23.807 E(ANGL)=24.904 | | E(DIHE)=4.341 E(IMPR)=23.398 E(VDW )=27.146 E(ELEC)=37.665 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10424.297 E(kin)=3242.391 temperature=225.911 | | Etotal =-13666.688 grad(E)=24.069 E(BOND)=1331.195 E(ANGL)=964.542 | | E(DIHE)=2249.631 E(IMPR)=241.965 E(VDW )=885.770 E(ELEC)=-19380.873 | | E(HARM)=0.000 E(CDIH)=13.717 E(NCS )=0.000 E(NOE )=27.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10392.978 E(kin)=3240.752 temperature=225.797 | | Etotal =-13633.730 grad(E)=24.143 E(BOND)=1332.269 E(ANGL)=967.153 | | E(DIHE)=2248.764 E(IMPR)=242.671 E(VDW )=831.645 E(ELEC)=-19293.352 | | E(HARM)=0.000 E(CDIH)=11.579 E(NCS )=0.000 E(NOE )=25.542 | | 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)=27.655 E(kin)=18.660 temperature=1.300 | | Etotal =26.751 grad(E)=0.180 E(BOND)=19.301 E(ANGL)=15.064 | | E(DIHE)=4.999 E(IMPR)=9.564 E(VDW )=25.311 E(ELEC)=36.035 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10286.476 E(kin)=3265.285 temperature=227.507 | | Etotal =-13551.762 grad(E)=24.341 E(BOND)=1337.717 E(ANGL)=984.176 | | E(DIHE)=2252.238 E(IMPR)=255.692 E(VDW )=840.647 E(ELEC)=-19258.725 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=25.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.716 E(kin)=45.835 temperature=3.193 | | Etotal =110.035 grad(E)=0.324 E(BOND)=22.346 E(ANGL)=26.709 | | E(DIHE)=5.830 E(IMPR)=22.114 E(VDW )=27.745 E(ELEC)=50.573 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=4.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10496.991 E(kin)=3299.540 temperature=229.893 | | Etotal =-13796.531 grad(E)=24.013 E(BOND)=1302.393 E(ANGL)=945.929 | | E(DIHE)=2250.786 E(IMPR)=229.960 E(VDW )=822.954 E(ELEC)=-19382.716 | | E(HARM)=0.000 E(CDIH)=9.623 E(NCS )=0.000 E(NOE )=24.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10442.985 E(kin)=3240.176 temperature=225.757 | | Etotal =-13683.161 grad(E)=24.073 E(BOND)=1322.801 E(ANGL)=962.958 | | E(DIHE)=2240.185 E(IMPR)=256.515 E(VDW )=891.457 E(ELEC)=-19394.083 | | E(HARM)=0.000 E(CDIH)=10.894 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.007 E(kin)=23.806 temperature=1.659 | | Etotal =38.392 grad(E)=0.215 E(BOND)=17.036 E(ANGL)=16.861 | | E(DIHE)=5.303 E(IMPR)=11.855 E(VDW )=27.785 E(ELEC)=33.666 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10338.646 E(kin)=3256.915 temperature=226.923 | | Etotal =-13595.561 grad(E)=24.252 E(BOND)=1332.745 E(ANGL)=977.103 | | E(DIHE)=2248.221 E(IMPR)=255.966 E(VDW )=857.584 E(ELEC)=-19303.845 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=25.631 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.600 E(kin)=41.588 temperature=2.898 | | Etotal =111.355 grad(E)=0.319 E(BOND)=21.888 E(ANGL)=25.892 | | E(DIHE)=8.020 E(IMPR)=19.313 E(VDW )=36.664 E(ELEC)=78.450 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10476.342 E(kin)=3221.419 temperature=224.450 | | Etotal =-13697.761 grad(E)=24.041 E(BOND)=1325.082 E(ANGL)=949.808 | | E(DIHE)=2251.272 E(IMPR)=242.654 E(VDW )=938.513 E(ELEC)=-19440.879 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=27.366 | | 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)=-10496.202 E(kin)=3224.750 temperature=224.682 | | Etotal =-13720.952 grad(E)=23.946 E(BOND)=1316.766 E(ANGL)=951.492 | | E(DIHE)=2248.245 E(IMPR)=250.060 E(VDW )=860.660 E(ELEC)=-19380.378 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=23.650 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.716 E(kin)=28.805 temperature=2.007 | | Etotal =31.336 grad(E)=0.189 E(BOND)=20.737 E(ANGL)=17.827 | | E(DIHE)=4.120 E(IMPR)=9.129 E(VDW )=39.523 E(ELEC)=39.604 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10378.035 E(kin)=3248.874 temperature=226.363 | | Etotal =-13626.909 grad(E)=24.175 E(BOND)=1328.750 E(ANGL)=970.700 | | E(DIHE)=2248.227 E(IMPR)=254.490 E(VDW )=858.353 E(ELEC)=-19322.978 | | E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=25.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.365 E(kin)=41.214 temperature=2.872 | | Etotal =111.774 grad(E)=0.320 E(BOND)=22.687 E(ANGL)=26.556 | | E(DIHE)=7.245 E(IMPR)=17.525 E(VDW )=37.423 E(ELEC)=78.142 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=3.526 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.02516 0.03362 0.03511 ang. mom. [amu A/ps] : -37834.67103 -58173.38861 -9938.11588 kin. ener. [Kcal/mol] : 0.86207 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10796.081 E(kin)=2871.513 temperature=200.071 | | Etotal =-13667.594 grad(E)=24.193 E(BOND)=1304.689 E(ANGL)=983.155 | | E(DIHE)=2251.272 E(IMPR)=259.868 E(VDW )=938.513 E(ELEC)=-19440.879 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=27.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11203.552 E(kin)=2891.845 temperature=201.487 | | Etotal =-14095.398 grad(E)=22.914 E(BOND)=1269.493 E(ANGL)=860.048 | | E(DIHE)=2260.735 E(IMPR)=216.354 E(VDW )=883.708 E(ELEC)=-19617.818 | | E(HARM)=0.000 E(CDIH)=9.271 E(NCS )=0.000 E(NOE )=22.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11052.080 E(kin)=2920.475 temperature=203.482 | | Etotal =-13972.555 grad(E)=23.175 E(BOND)=1257.661 E(ANGL)=890.783 | | E(DIHE)=2251.866 E(IMPR)=224.520 E(VDW )=898.677 E(ELEC)=-19531.221 | | E(HARM)=0.000 E(CDIH)=8.496 E(NCS )=0.000 E(NOE )=26.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.144 E(kin)=31.549 temperature=2.198 | | Etotal =106.281 grad(E)=0.330 E(BOND)=35.151 E(ANGL)=30.275 | | E(DIHE)=4.982 E(IMPR)=9.450 E(VDW )=21.865 E(ELEC)=51.756 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=2.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11354.182 E(kin)=2872.442 temperature=200.135 | | Etotal =-14226.623 grad(E)=22.646 E(BOND)=1244.400 E(ANGL)=849.700 | | E(DIHE)=2251.493 E(IMPR)=222.241 E(VDW )=914.845 E(ELEC)=-19748.381 | | E(HARM)=0.000 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=30.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11266.418 E(kin)=2888.416 temperature=201.248 | | Etotal =-14154.834 grad(E)=22.748 E(BOND)=1226.909 E(ANGL)=869.194 | | E(DIHE)=2253.183 E(IMPR)=228.200 E(VDW )=899.213 E(ELEC)=-19667.022 | | E(HARM)=0.000 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=24.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.533 E(kin)=21.626 temperature=1.507 | | Etotal =52.662 grad(E)=0.213 E(BOND)=30.917 E(ANGL)=17.490 | | E(DIHE)=4.196 E(IMPR)=6.413 E(VDW )=26.860 E(ELEC)=54.357 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11159.249 E(kin)=2904.445 temperature=202.365 | | Etotal =-14063.694 grad(E)=22.962 E(BOND)=1242.285 E(ANGL)=879.988 | | E(DIHE)=2252.524 E(IMPR)=226.360 E(VDW )=898.945 E(ELEC)=-19599.121 | | E(HARM)=0.000 E(CDIH)=9.529 E(NCS )=0.000 E(NOE )=25.796 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.790 E(kin)=31.439 temperature=2.191 | | Etotal =123.858 grad(E)=0.350 E(BOND)=36.499 E(ANGL)=26.977 | | E(DIHE)=4.653 E(IMPR)=8.283 E(VDW )=24.492 E(ELEC)=86.181 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=2.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11355.068 E(kin)=2879.202 temperature=200.606 | | Etotal =-14234.270 grad(E)=22.585 E(BOND)=1224.208 E(ANGL)=873.326 | | E(DIHE)=2249.140 E(IMPR)=201.006 E(VDW )=1052.427 E(ELEC)=-19865.998 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=21.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11361.015 E(kin)=2871.005 temperature=200.035 | | Etotal =-14232.021 grad(E)=22.513 E(BOND)=1224.976 E(ANGL)=866.826 | | E(DIHE)=2245.519 E(IMPR)=211.348 E(VDW )=982.911 E(ELEC)=-19800.630 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=26.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.672 E(kin)=18.580 temperature=1.295 | | Etotal =18.378 grad(E)=0.151 E(BOND)=23.096 E(ANGL)=17.470 | | E(DIHE)=6.248 E(IMPR)=6.924 E(VDW )=42.499 E(ELEC)=43.778 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=2.557 | | 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)=-11226.505 E(kin)=2893.299 temperature=201.589 | | Etotal =-14119.803 grad(E)=22.812 E(BOND)=1236.515 E(ANGL)=875.601 | | E(DIHE)=2250.189 E(IMPR)=221.356 E(VDW )=926.934 E(ELEC)=-19666.291 | | E(HARM)=0.000 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=26.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.513 E(kin)=31.977 temperature=2.228 | | Etotal =128.982 grad(E)=0.366 E(BOND)=33.652 E(ANGL)=25.008 | | E(DIHE)=6.193 E(IMPR)=10.573 E(VDW )=50.682 E(ELEC)=120.887 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=2.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11311.684 E(kin)=2872.313 temperature=200.127 | | Etotal =-14183.997 grad(E)=22.837 E(BOND)=1227.051 E(ANGL)=879.806 | | E(DIHE)=2238.388 E(IMPR)=233.373 E(VDW )=951.214 E(ELEC)=-19745.467 | | E(HARM)=0.000 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=21.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11344.065 E(kin)=2865.355 temperature=199.642 | | Etotal =-14209.419 grad(E)=22.512 E(BOND)=1228.291 E(ANGL)=855.026 | | E(DIHE)=2246.842 E(IMPR)=213.017 E(VDW )=1032.798 E(ELEC)=-19820.375 | | E(HARM)=0.000 E(CDIH)=10.668 E(NCS )=0.000 E(NOE )=24.315 | | 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)=13.410 E(kin)=18.129 temperature=1.263 | | Etotal =23.255 grad(E)=0.213 E(BOND)=22.157 E(ANGL)=19.509 | | E(DIHE)=4.893 E(IMPR)=9.545 E(VDW )=35.664 E(ELEC)=42.543 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=2.453 | | 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)=-11255.895 E(kin)=2886.313 temperature=201.102 | | Etotal =-14142.207 grad(E)=22.737 E(BOND)=1234.459 E(ANGL)=870.457 | | E(DIHE)=2249.352 E(IMPR)=219.271 E(VDW )=953.400 E(ELEC)=-19704.812 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=25.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.096 E(kin)=31.551 temperature=2.198 | | Etotal =118.820 grad(E)=0.359 E(BOND)=31.381 E(ANGL)=25.369 | | E(DIHE)=6.070 E(IMPR)=10.939 E(VDW )=65.923 E(ELEC)=125.954 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=2.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.03433 -0.04326 -0.00981 ang. mom. [amu A/ps] :-138575.99313 -92489.78210 -62927.68104 kin. ener. [Kcal/mol] : 0.90522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11630.015 E(kin)=2532.979 temperature=176.484 | | Etotal =-14162.994 grad(E)=22.905 E(BOND)=1208.814 E(ANGL)=910.660 | | E(DIHE)=2238.388 E(IMPR)=241.757 E(VDW )=951.214 E(ELEC)=-19745.467 | | E(HARM)=0.000 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=21.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12052.498 E(kin)=2519.391 temperature=175.537 | | Etotal =-14571.889 grad(E)=21.488 E(BOND)=1164.682 E(ANGL)=809.085 | | E(DIHE)=2243.789 E(IMPR)=199.160 E(VDW )=1002.545 E(ELEC)=-20025.207 | | E(HARM)=0.000 E(CDIH)=13.058 E(NCS )=0.000 E(NOE )=20.998 | | 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)=-11897.427 E(kin)=2562.541 temperature=178.543 | | Etotal =-14459.967 grad(E)=21.784 E(BOND)=1173.966 E(ANGL)=795.757 | | E(DIHE)=2245.830 E(IMPR)=208.765 E(VDW )=982.131 E(ELEC)=-19899.707 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=23.011 | | 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)=132.963 E(kin)=29.587 temperature=2.061 | | Etotal =111.267 grad(E)=0.362 E(BOND)=22.663 E(ANGL)=27.842 | | E(DIHE)=2.693 E(IMPR)=11.403 E(VDW )=32.050 E(ELEC)=106.862 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=1.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12133.431 E(kin)=2542.269 temperature=177.131 | | Etotal =-14675.700 grad(E)=21.048 E(BOND)=1174.395 E(ANGL)=761.652 | | E(DIHE)=2258.646 E(IMPR)=206.111 E(VDW )=981.899 E(ELEC)=-20091.431 | | E(HARM)=0.000 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=24.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12088.321 E(kin)=2522.049 temperature=175.722 | | Etotal =-14610.370 grad(E)=21.342 E(BOND)=1154.214 E(ANGL)=784.585 | | E(DIHE)=2248.218 E(IMPR)=198.723 E(VDW )=1003.688 E(ELEC)=-20037.391 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=27.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.914 E(kin)=19.360 temperature=1.349 | | Etotal =31.164 grad(E)=0.159 E(BOND)=21.512 E(ANGL)=16.948 | | E(DIHE)=4.477 E(IMPR)=8.081 E(VDW )=19.716 E(ELEC)=23.138 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=2.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11992.874 E(kin)=2542.295 temperature=177.133 | | Etotal =-14535.169 grad(E)=21.563 E(BOND)=1164.090 E(ANGL)=790.171 | | E(DIHE)=2247.024 E(IMPR)=203.744 E(VDW )=992.910 E(ELEC)=-19968.549 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=25.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.953 E(kin)=32.171 temperature=2.242 | | Etotal =111.045 grad(E)=0.356 E(BOND)=24.201 E(ANGL)=23.716 | | E(DIHE)=3.882 E(IMPR)=11.085 E(VDW )=28.708 E(ELEC)=103.521 | | E(HARM)=0.000 E(CDIH)=2.558 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 | ------------------------------------------------------------------------------- NBONDS: found 651214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12137.271 E(kin)=2486.324 temperature=173.233 | | Etotal =-14623.596 grad(E)=21.460 E(BOND)=1177.886 E(ANGL)=768.963 | | E(DIHE)=2257.653 E(IMPR)=204.886 E(VDW )=990.588 E(ELEC)=-20061.182 | | E(HARM)=0.000 E(CDIH)=10.861 E(NCS )=0.000 E(NOE )=26.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12155.812 E(kin)=2511.229 temperature=174.968 | | Etotal =-14667.041 grad(E)=21.183 E(BOND)=1144.662 E(ANGL)=769.418 | | E(DIHE)=2253.515 E(IMPR)=203.399 E(VDW )=966.095 E(ELEC)=-20038.341 | | E(HARM)=0.000 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=23.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.700 E(kin)=12.291 temperature=0.856 | | Etotal =14.472 grad(E)=0.137 E(BOND)=24.672 E(ANGL)=11.469 | | E(DIHE)=3.642 E(IMPR)=7.798 E(VDW )=26.025 E(ELEC)=34.601 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=2.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12047.187 E(kin)=2531.939 temperature=176.411 | | Etotal =-14579.126 grad(E)=21.436 E(BOND)=1157.614 E(ANGL)=783.253 | | E(DIHE)=2249.187 E(IMPR)=203.629 E(VDW )=983.972 E(ELEC)=-19991.813 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=24.762 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.391 E(kin)=30.900 temperature=2.153 | | Etotal =110.250 grad(E)=0.351 E(BOND)=26.024 E(ANGL)=22.683 | | E(DIHE)=4.882 E(IMPR)=10.110 E(VDW )=30.577 E(ELEC)=92.876 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=3.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12182.908 E(kin)=2517.324 temperature=175.393 | | Etotal =-14700.232 grad(E)=21.165 E(BOND)=1147.418 E(ANGL)=759.863 | | E(DIHE)=2233.531 E(IMPR)=209.594 E(VDW )=1071.939 E(ELEC)=-20154.481 | | E(HARM)=0.000 E(CDIH)=7.206 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12171.838 E(kin)=2517.682 temperature=175.418 | | Etotal =-14689.520 grad(E)=21.129 E(BOND)=1146.613 E(ANGL)=768.266 | | E(DIHE)=2242.312 E(IMPR)=200.816 E(VDW )=1023.950 E(ELEC)=-20106.556 | | E(HARM)=0.000 E(CDIH)=9.853 E(NCS )=0.000 E(NOE )=25.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.995 E(kin)=16.085 temperature=1.121 | | Etotal =19.231 grad(E)=0.143 E(BOND)=26.093 E(ANGL)=11.002 | | E(DIHE)=5.497 E(IMPR)=5.819 E(VDW )=26.650 E(ELEC)=41.953 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=1.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12078.349 E(kin)=2528.375 temperature=176.163 | | Etotal =-14606.725 grad(E)=21.359 E(BOND)=1154.864 E(ANGL)=779.506 | | E(DIHE)=2247.468 E(IMPR)=202.926 E(VDW )=993.966 E(ELEC)=-20020.499 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=24.878 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.608 E(kin)=28.617 temperature=1.994 | | Etotal =107.209 grad(E)=0.339 E(BOND)=26.473 E(ANGL)=21.407 | | E(DIHE)=5.856 E(IMPR)=9.306 E(VDW )=34.329 E(ELEC)=96.841 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=2.732 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.02508 -0.00054 -0.01863 ang. mom. [amu A/ps] : -20592.88831 -35715.95459 -48002.41964 kin. ener. [Kcal/mol] : 0.28083 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12507.710 E(kin)=2163.794 temperature=150.761 | | Etotal =-14671.504 grad(E)=21.314 E(BOND)=1138.052 E(ANGL)=790.176 | | E(DIHE)=2233.531 E(IMPR)=217.375 E(VDW )=1071.939 E(ELEC)=-20154.481 | | E(HARM)=0.000 E(CDIH)=7.206 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 | ------------------------------------------------------------------------------- NBONDS: found 654688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12917.066 E(kin)=2168.894 temperature=151.116 | | Etotal =-15085.960 grad(E)=19.765 E(BOND)=1085.338 E(ANGL)=697.798 | | E(DIHE)=2254.978 E(IMPR)=178.852 E(VDW )=1018.697 E(ELEC)=-20353.408 | | E(HARM)=0.000 E(CDIH)=7.750 E(NCS )=0.000 E(NOE )=24.036 | | 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)=-12761.283 E(kin)=2202.588 temperature=153.464 | | Etotal =-14963.871 grad(E)=20.228 E(BOND)=1089.900 E(ANGL)=713.010 | | E(DIHE)=2243.445 E(IMPR)=188.870 E(VDW )=1025.174 E(ELEC)=-20257.827 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=25.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.733 E(kin)=28.123 temperature=1.959 | | Etotal =110.820 grad(E)=0.338 E(BOND)=24.320 E(ANGL)=24.125 | | E(DIHE)=3.892 E(IMPR)=7.880 E(VDW )=25.609 E(ELEC)=55.621 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=1.061 | | 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 654956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12964.965 E(kin)=2139.715 temperature=149.083 | | Etotal =-15104.680 grad(E)=19.754 E(BOND)=1121.358 E(ANGL)=699.528 | | E(DIHE)=2237.827 E(IMPR)=190.422 E(VDW )=1127.711 E(ELEC)=-20514.043 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=24.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12936.834 E(kin)=2157.805 temperature=150.344 | | Etotal =-15094.639 grad(E)=19.850 E(BOND)=1073.159 E(ANGL)=690.675 | | E(DIHE)=2242.346 E(IMPR)=190.837 E(VDW )=1074.353 E(ELEC)=-20397.736 | | E(HARM)=0.000 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=21.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.304 E(kin)=15.907 temperature=1.108 | | Etotal =27.106 grad(E)=0.165 E(BOND)=18.252 E(ANGL)=12.893 | | E(DIHE)=4.406 E(IMPR)=8.749 E(VDW )=36.412 E(ELEC)=59.308 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=1.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12849.058 E(kin)=2180.197 temperature=151.904 | | Etotal =-15029.255 grad(E)=20.039 E(BOND)=1081.530 E(ANGL)=701.842 | | E(DIHE)=2242.895 E(IMPR)=189.854 E(VDW )=1049.763 E(ELEC)=-20327.781 | | E(HARM)=0.000 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=23.540 | | 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)=127.940 E(kin)=31.990 temperature=2.229 | | Etotal =103.841 grad(E)=0.326 E(BOND)=23.073 E(ANGL)=22.335 | | E(DIHE)=4.193 E(IMPR)=8.384 E(VDW )=39.943 E(ELEC)=90.550 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=2.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13008.207 E(kin)=2161.855 temperature=150.626 | | Etotal =-15170.062 grad(E)=19.661 E(BOND)=1082.023 E(ANGL)=691.529 | | E(DIHE)=2244.271 E(IMPR)=180.089 E(VDW )=1112.545 E(ELEC)=-20517.100 | | E(HARM)=0.000 E(CDIH)=13.286 E(NCS )=0.000 E(NOE )=23.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12983.287 E(kin)=2158.898 temperature=150.420 | | Etotal =-15142.185 grad(E)=19.793 E(BOND)=1070.925 E(ANGL)=695.682 | | E(DIHE)=2243.081 E(IMPR)=183.121 E(VDW )=1130.473 E(ELEC)=-20500.864 | | E(HARM)=0.000 E(CDIH)=11.195 E(NCS )=0.000 E(NOE )=24.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.907 E(kin)=10.225 temperature=0.712 | | Etotal =21.323 grad(E)=0.113 E(BOND)=17.847 E(ANGL)=9.740 | | E(DIHE)=2.943 E(IMPR)=7.256 E(VDW )=10.047 E(ELEC)=32.054 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=2.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12893.801 E(kin)=2173.097 temperature=151.409 | | Etotal =-15066.898 grad(E)=19.957 E(BOND)=1077.995 E(ANGL)=699.789 | | E(DIHE)=2242.957 E(IMPR)=187.610 E(VDW )=1076.667 E(ELEC)=-20385.475 | | E(HARM)=0.000 E(CDIH)=9.800 E(NCS )=0.000 E(NOE )=23.761 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.619 E(kin)=28.599 temperature=1.993 | | Etotal =100.867 grad(E)=0.298 E(BOND)=22.047 E(ANGL)=19.303 | | E(DIHE)=3.823 E(IMPR)=8.630 E(VDW )=50.447 E(ELEC)=111.651 | | E(HARM)=0.000 E(CDIH)=2.376 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 | ------------------------------------------------------------------------------- NBONDS: found 655944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12969.373 E(kin)=2157.893 temperature=150.350 | | Etotal =-15127.266 grad(E)=19.731 E(BOND)=1057.873 E(ANGL)=689.725 | | E(DIHE)=2246.289 E(IMPR)=188.727 E(VDW )=1051.367 E(ELEC)=-20388.435 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=19.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12983.285 E(kin)=2148.023 temperature=149.662 | | Etotal =-15131.307 grad(E)=19.780 E(BOND)=1071.639 E(ANGL)=692.063 | | E(DIHE)=2252.666 E(IMPR)=182.803 E(VDW )=1090.562 E(ELEC)=-20453.155 | | E(HARM)=0.000 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=22.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.681 E(kin)=12.783 temperature=0.891 | | Etotal =17.817 grad(E)=0.165 E(BOND)=16.783 E(ANGL)=17.717 | | E(DIHE)=6.528 E(IMPR)=4.896 E(VDW )=22.654 E(ELEC)=30.014 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12916.172 E(kin)=2166.828 temperature=150.972 | | Etotal =-15083.001 grad(E)=19.913 E(BOND)=1076.406 E(ANGL)=697.857 | | E(DIHE)=2245.384 E(IMPR)=186.408 E(VDW )=1080.140 E(ELEC)=-20402.395 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=23.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.311 E(kin)=27.788 temperature=1.936 | | Etotal =92.130 grad(E)=0.281 E(BOND)=21.037 E(ANGL)=19.213 | | E(DIHE)=6.268 E(IMPR)=8.135 E(VDW )=45.532 E(ELEC)=102.144 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=2.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.01655 0.01734 0.02439 ang. mom. [amu A/ps] : -9316.30888 24514.74636 138778.59855 kin. ener. [Kcal/mol] : 0.33651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13267.072 E(kin)=1828.747 temperature=127.417 | | Etotal =-15095.819 grad(E)=19.924 E(BOND)=1057.873 E(ANGL)=716.902 | | E(DIHE)=2246.289 E(IMPR)=192.998 E(VDW )=1051.367 E(ELEC)=-20388.435 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=19.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13675.543 E(kin)=1821.486 temperature=126.911 | | Etotal =-15497.029 grad(E)=18.223 E(BOND)=992.130 E(ANGL)=616.325 | | E(DIHE)=2245.301 E(IMPR)=169.988 E(VDW )=1128.581 E(ELEC)=-20683.098 | | E(HARM)=0.000 E(CDIH)=10.751 E(NCS )=0.000 E(NOE )=22.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13531.353 E(kin)=1843.398 temperature=128.438 | | Etotal =-15374.751 grad(E)=18.594 E(BOND)=1007.036 E(ANGL)=639.345 | | E(DIHE)=2247.718 E(IMPR)=173.073 E(VDW )=1065.034 E(ELEC)=-20538.328 | | E(HARM)=0.000 E(CDIH)=9.225 E(NCS )=0.000 E(NOE )=22.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.512 E(kin)=31.462 temperature=2.192 | | Etotal =88.508 grad(E)=0.336 E(BOND)=20.314 E(ANGL)=24.335 | | E(DIHE)=3.415 E(IMPR)=6.531 E(VDW )=26.424 E(ELEC)=82.767 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=1.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13747.558 E(kin)=1783.570 temperature=124.269 | | Etotal =-15531.128 grad(E)=18.048 E(BOND)=1023.036 E(ANGL)=608.277 | | E(DIHE)=2247.320 E(IMPR)=167.345 E(VDW )=1189.838 E(ELEC)=-20802.901 | | E(HARM)=0.000 E(CDIH)=9.341 E(NCS )=0.000 E(NOE )=26.615 | | 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)=-13728.749 E(kin)=1801.645 temperature=125.528 | | Etotal =-15530.393 grad(E)=18.099 E(BOND)=991.640 E(ANGL)=609.761 | | E(DIHE)=2245.236 E(IMPR)=166.934 E(VDW )=1172.857 E(ELEC)=-20749.105 | | E(HARM)=0.000 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=21.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.252 E(kin)=13.803 temperature=0.962 | | Etotal =15.350 grad(E)=0.160 E(BOND)=16.935 E(ANGL)=9.988 | | E(DIHE)=2.172 E(IMPR)=6.578 E(VDW )=19.397 E(ELEC)=33.252 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=2.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13630.051 E(kin)=1822.521 temperature=126.983 | | Etotal =-15452.572 grad(E)=18.347 E(BOND)=999.338 E(ANGL)=624.553 | | E(DIHE)=2246.477 E(IMPR)=170.003 E(VDW )=1118.946 E(ELEC)=-20643.717 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=22.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.869 E(kin)=32.032 temperature=2.232 | | Etotal =100.453 grad(E)=0.361 E(BOND)=20.223 E(ANGL)=23.765 | | E(DIHE)=3.119 E(IMPR)=7.238 E(VDW )=58.683 E(ELEC)=122.820 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=2.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13768.249 E(kin)=1794.898 temperature=125.058 | | Etotal =-15563.146 grad(E)=17.907 E(BOND)=1008.092 E(ANGL)=591.190 | | E(DIHE)=2251.613 E(IMPR)=151.616 E(VDW )=1174.079 E(ELEC)=-20772.376 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=24.593 | | 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)=-13775.079 E(kin)=1797.041 temperature=125.208 | | Etotal =-15572.120 grad(E)=17.975 E(BOND)=986.480 E(ANGL)=606.923 | | E(DIHE)=2244.283 E(IMPR)=162.256 E(VDW )=1177.251 E(ELEC)=-20783.662 | | E(HARM)=0.000 E(CDIH)=10.508 E(NCS )=0.000 E(NOE )=23.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.392 E(kin)=15.283 temperature=1.065 | | Etotal =19.212 grad(E)=0.128 E(BOND)=17.353 E(ANGL)=10.411 | | E(DIHE)=2.582 E(IMPR)=6.780 E(VDW )=5.889 E(ELEC)=19.597 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=1.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13678.394 E(kin)=1814.028 temperature=126.391 | | Etotal =-15492.421 grad(E)=18.223 E(BOND)=995.052 E(ANGL)=618.676 | | E(DIHE)=2245.746 E(IMPR)=167.421 E(VDW )=1138.381 E(ELEC)=-20690.365 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=22.631 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.200 E(kin)=30.102 temperature=2.097 | | Etotal =100.131 grad(E)=0.351 E(BOND)=20.243 E(ANGL)=21.948 | | E(DIHE)=3.127 E(IMPR)=7.974 E(VDW )=55.343 E(ELEC)=120.568 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=2.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13780.187 E(kin)=1796.982 temperature=125.204 | | Etotal =-15577.169 grad(E)=18.079 E(BOND)=994.243 E(ANGL)=599.590 | | E(DIHE)=2248.672 E(IMPR)=169.667 E(VDW )=1217.830 E(ELEC)=-20837.581 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=20.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13775.777 E(kin)=1795.778 temperature=125.120 | | Etotal =-15571.555 grad(E)=18.011 E(BOND)=986.678 E(ANGL)=601.675 | | E(DIHE)=2247.189 E(IMPR)=163.249 E(VDW )=1194.171 E(ELEC)=-20795.800 | | E(HARM)=0.000 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=23.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.644 E(kin)=13.482 temperature=0.939 | | Etotal =20.950 grad(E)=0.083 E(BOND)=16.879 E(ANGL)=9.635 | | E(DIHE)=4.284 E(IMPR)=4.916 E(VDW )=11.450 E(ELEC)=38.470 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13702.739 E(kin)=1809.465 temperature=126.073 | | Etotal =-15512.205 grad(E)=18.170 E(BOND)=992.958 E(ANGL)=614.426 | | E(DIHE)=2246.106 E(IMPR)=166.378 E(VDW )=1152.328 E(ELEC)=-20716.724 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=22.845 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.672 E(kin)=28.062 temperature=1.955 | | Etotal =93.827 grad(E)=0.320 E(BOND)=19.791 E(ANGL)=20.945 | | E(DIHE)=3.509 E(IMPR)=7.550 E(VDW )=53.977 E(ELEC)=115.572 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=2.884 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.01854 0.00633 -0.00777 ang. mom. [amu A/ps] : 69979.55564 5402.18514 -59826.47436 kin. ener. [Kcal/mol] : 0.12780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14131.749 E(kin)=1424.854 temperature=99.276 | | Etotal =-15556.603 grad(E)=18.185 E(BOND)=994.243 E(ANGL)=620.156 | | E(DIHE)=2248.672 E(IMPR)=169.667 E(VDW )=1217.830 E(ELEC)=-20837.581 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=20.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14480.223 E(kin)=1456.780 temperature=101.500 | | Etotal =-15937.003 grad(E)=16.424 E(BOND)=910.623 E(ANGL)=523.267 | | E(DIHE)=2249.061 E(IMPR)=142.152 E(VDW )=1221.285 E(ELEC)=-21010.276 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=19.444 | | 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)=-14357.846 E(kin)=1477.835 temperature=102.967 | | Etotal =-15835.681 grad(E)=16.799 E(BOND)=915.591 E(ANGL)=548.396 | | E(DIHE)=2246.326 E(IMPR)=149.856 E(VDW )=1184.947 E(ELEC)=-20910.827 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=20.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.189 E(kin)=26.772 temperature=1.865 | | Etotal =88.613 grad(E)=0.360 E(BOND)=18.519 E(ANGL)=19.365 | | E(DIHE)=3.671 E(IMPR)=6.869 E(VDW )=19.593 E(ELEC)=49.763 | | E(HARM)=0.000 E(CDIH)=1.908 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 662557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14544.364 E(kin)=1441.447 temperature=100.432 | | Etotal =-15985.811 grad(E)=15.979 E(BOND)=911.041 E(ANGL)=523.296 | | E(DIHE)=2249.900 E(IMPR)=138.438 E(VDW )=1225.618 E(ELEC)=-21066.343 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=25.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14513.682 E(kin)=1442.455 temperature=100.502 | | Etotal =-15956.137 grad(E)=16.364 E(BOND)=907.400 E(ANGL)=531.637 | | E(DIHE)=2244.230 E(IMPR)=140.354 E(VDW )=1262.672 E(ELEC)=-21072.981 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=21.139 | | 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)=21.175 E(kin)=11.598 temperature=0.808 | | Etotal =23.693 grad(E)=0.214 E(BOND)=14.527 E(ANGL)=9.086 | | E(DIHE)=2.962 E(IMPR)=5.732 E(VDW )=18.813 E(ELEC)=32.138 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14435.764 E(kin)=1460.145 temperature=101.735 | | Etotal =-15895.909 grad(E)=16.582 E(BOND)=911.495 E(ANGL)=540.017 | | E(DIHE)=2245.278 E(IMPR)=145.105 E(VDW )=1223.809 E(ELEC)=-20991.904 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=21.061 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.709 E(kin)=27.177 temperature=1.894 | | Etotal =88.511 grad(E)=0.367 E(BOND)=17.140 E(ANGL)=17.291 | | E(DIHE)=3.496 E(IMPR)=7.911 E(VDW )=43.350 E(ELEC)=91.258 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=2.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14532.521 E(kin)=1457.311 temperature=101.537 | | Etotal =-15989.832 grad(E)=16.297 E(BOND)=904.950 E(ANGL)=525.044 | | E(DIHE)=2229.469 E(IMPR)=153.201 E(VDW )=1211.309 E(ELEC)=-21042.125 | | E(HARM)=0.000 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=20.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14539.676 E(kin)=1434.546 temperature=99.951 | | Etotal =-15974.221 grad(E)=16.302 E(BOND)=898.555 E(ANGL)=525.056 | | E(DIHE)=2238.294 E(IMPR)=143.115 E(VDW )=1234.571 E(ELEC)=-21045.652 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=22.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.713 E(kin)=11.331 temperature=0.789 | | Etotal =14.222 grad(E)=0.148 E(BOND)=15.582 E(ANGL)=8.624 | | E(DIHE)=4.109 E(IMPR)=8.482 E(VDW )=11.595 E(ELEC)=16.237 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=2.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14470.401 E(kin)=1451.612 temperature=101.140 | | Etotal =-15922.013 grad(E)=16.489 E(BOND)=907.182 E(ANGL)=535.030 | | E(DIHE)=2242.950 E(IMPR)=144.442 E(VDW )=1227.396 E(ELEC)=-21009.820 | | E(HARM)=0.000 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=21.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.966 E(kin)=26.092 temperature=1.818 | | Etotal =81.566 grad(E)=0.338 E(BOND)=17.720 E(ANGL)=16.549 | | E(DIHE)=4.962 E(IMPR)=8.160 E(VDW )=36.378 E(ELEC)=79.258 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=2.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14532.620 E(kin)=1424.380 temperature=99.243 | | Etotal =-15957.000 grad(E)=16.316 E(BOND)=912.804 E(ANGL)=560.511 | | E(DIHE)=2231.656 E(IMPR)=149.694 E(VDW )=1218.473 E(ELEC)=-21062.707 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=20.400 | | 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)=-14542.467 E(kin)=1434.575 temperature=99.953 | | Etotal =-15977.042 grad(E)=16.276 E(BOND)=901.802 E(ANGL)=535.029 | | E(DIHE)=2234.259 E(IMPR)=147.932 E(VDW )=1217.187 E(ELEC)=-21045.125 | | E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=22.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.554 E(kin)=9.763 temperature=0.680 | | Etotal =12.037 grad(E)=0.104 E(BOND)=14.583 E(ANGL)=10.397 | | E(DIHE)=3.110 E(IMPR)=4.399 E(VDW )=18.113 E(ELEC)=20.844 | | E(HARM)=0.000 E(CDIH)=1.885 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14488.418 E(kin)=1447.353 temperature=100.843 | | Etotal =-15935.770 grad(E)=16.435 E(BOND)=905.837 E(ANGL)=535.030 | | E(DIHE)=2240.777 E(IMPR)=145.314 E(VDW )=1224.844 E(ELEC)=-21018.646 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=21.900 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.549 E(kin)=24.266 temperature=1.691 | | Etotal =74.792 grad(E)=0.312 E(BOND)=17.149 E(ANGL)=15.245 | | E(DIHE)=5.920 E(IMPR)=7.554 E(VDW )=33.077 E(ELEC)=71.090 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : -0.00442 -0.00717 0.01447 ang. mom. [amu A/ps] : -27058.95774 83100.27286 -61704.94960 kin. ener. [Kcal/mol] : 0.08063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14882.507 E(kin)=1074.493 temperature=74.865 | | Etotal =-15957.000 grad(E)=16.316 E(BOND)=912.804 E(ANGL)=560.511 | | E(DIHE)=2231.656 E(IMPR)=149.694 E(VDW )=1218.473 E(ELEC)=-21062.707 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=20.400 | | 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 663875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15284.441 E(kin)=1098.250 temperature=76.520 | | Etotal =-16382.691 grad(E)=14.027 E(BOND)=814.945 E(ANGL)=474.490 | | E(DIHE)=2222.069 E(IMPR)=130.062 E(VDW )=1257.769 E(ELEC)=-21307.076 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=19.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15130.598 E(kin)=1125.432 temperature=78.414 | | Etotal =-16256.030 grad(E)=14.570 E(BOND)=834.101 E(ANGL)=488.065 | | E(DIHE)=2231.422 E(IMPR)=130.150 E(VDW )=1213.937 E(ELEC)=-21182.679 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=19.959 | | 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)=122.253 E(kin)=26.742 temperature=1.863 | | Etotal =103.515 grad(E)=0.452 E(BOND)=20.070 E(ANGL)=23.347 | | E(DIHE)=3.095 E(IMPR)=6.199 E(VDW )=17.603 E(ELEC)=74.340 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=1.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15324.109 E(kin)=1078.211 temperature=75.124 | | Etotal =-16402.320 grad(E)=14.016 E(BOND)=835.111 E(ANGL)=444.453 | | E(DIHE)=2236.532 E(IMPR)=127.408 E(VDW )=1312.234 E(ELEC)=-21387.888 | | E(HARM)=0.000 E(CDIH)=6.892 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15312.824 E(kin)=1080.766 temperature=75.302 | | Etotal =-16393.590 grad(E)=14.033 E(BOND)=812.993 E(ANGL)=449.143 | | E(DIHE)=2228.932 E(IMPR)=127.305 E(VDW )=1309.456 E(ELEC)=-21351.399 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=21.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.817 E(kin)=13.301 temperature=0.927 | | Etotal =12.346 grad(E)=0.172 E(BOND)=18.679 E(ANGL)=10.440 | | E(DIHE)=3.598 E(IMPR)=4.866 E(VDW )=14.872 E(ELEC)=22.755 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=1.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15221.711 E(kin)=1103.099 temperature=76.858 | | Etotal =-16324.810 grad(E)=14.302 E(BOND)=823.547 E(ANGL)=468.604 | | E(DIHE)=2230.177 E(IMPR)=128.728 E(VDW )=1261.697 E(ELEC)=-21267.039 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=20.893 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.718 E(kin)=30.737 temperature=2.142 | | Etotal =100.819 grad(E)=0.435 E(BOND)=22.074 E(ANGL)=26.566 | | E(DIHE)=3.580 E(IMPR)=5.751 E(VDW )=50.463 E(ELEC)=100.691 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=1.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15317.697 E(kin)=1068.567 temperature=74.452 | | Etotal =-16386.264 grad(E)=14.102 E(BOND)=813.698 E(ANGL)=455.875 | | E(DIHE)=2232.243 E(IMPR)=121.204 E(VDW )=1271.836 E(ELEC)=-21311.124 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=23.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15337.208 E(kin)=1075.600 temperature=74.942 | | Etotal =-16412.808 grad(E)=13.955 E(BOND)=811.436 E(ANGL)=450.891 | | E(DIHE)=2229.622 E(IMPR)=122.428 E(VDW )=1300.308 E(ELEC)=-21358.653 | | E(HARM)=0.000 E(CDIH)=8.971 E(NCS )=0.000 E(NOE )=22.190 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.746 E(kin)=11.176 temperature=0.779 | | Etotal =13.880 grad(E)=0.134 E(BOND)=15.876 E(ANGL)=7.222 | | E(DIHE)=2.783 E(IMPR)=3.782 E(VDW )=10.510 E(ELEC)=22.674 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=1.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15260.210 E(kin)=1093.933 temperature=76.219 | | Etotal =-16354.143 grad(E)=14.186 E(BOND)=819.510 E(ANGL)=462.700 | | E(DIHE)=2229.992 E(IMPR)=126.628 E(VDW )=1274.567 E(ELEC)=-21297.577 | | E(HARM)=0.000 E(CDIH)=8.712 E(NCS )=0.000 E(NOE )=21.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.280 E(kin)=28.975 temperature=2.019 | | Etotal =92.528 grad(E)=0.398 E(BOND)=21.010 E(ANGL)=23.614 | | E(DIHE)=3.346 E(IMPR)=5.970 E(VDW )=45.451 E(ELEC)=93.785 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=1.920 | | 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 666071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15322.303 E(kin)=1070.179 temperature=74.564 | | Etotal =-16392.482 grad(E)=14.171 E(BOND)=814.087 E(ANGL)=470.760 | | E(DIHE)=2228.683 E(IMPR)=123.492 E(VDW )=1280.037 E(ELEC)=-21339.900 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=19.824 | | 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)=-15303.220 E(kin)=1077.175 temperature=75.051 | | Etotal =-16380.395 grad(E)=14.078 E(BOND)=814.698 E(ANGL)=452.683 | | E(DIHE)=2230.320 E(IMPR)=121.737 E(VDW )=1262.411 E(ELEC)=-21291.510 | | E(HARM)=0.000 E(CDIH)=8.801 E(NCS )=0.000 E(NOE )=20.464 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.448 E(kin)=11.260 temperature=0.785 | | Etotal =15.218 grad(E)=0.143 E(BOND)=15.348 E(ANGL)=10.902 | | E(DIHE)=2.152 E(IMPR)=4.138 E(VDW )=11.016 E(ELEC)=26.498 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=2.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15270.963 E(kin)=1089.743 temperature=75.927 | | Etotal =-16360.706 grad(E)=14.159 E(BOND)=818.307 E(ANGL)=460.195 | | E(DIHE)=2230.074 E(IMPR)=125.405 E(VDW )=1271.528 E(ELEC)=-21296.060 | | E(HARM)=0.000 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=21.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.542 E(kin)=26.721 temperature=1.862 | | Etotal =81.291 grad(E)=0.355 E(BOND)=19.857 E(ANGL)=21.604 | | E(DIHE)=3.094 E(IMPR)=5.958 E(VDW )=40.092 E(ELEC)=82.336 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=2.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00048 -0.01321 0.00870 ang. mom. [amu A/ps] : -11685.22221 17893.31166 5841.21460 kin. ener. [Kcal/mol] : 0.07203 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15685.795 E(kin)=706.688 temperature=49.238 | | Etotal =-16392.482 grad(E)=14.171 E(BOND)=814.087 E(ANGL)=470.760 | | E(DIHE)=2228.683 E(IMPR)=123.492 E(VDW )=1280.037 E(ELEC)=-21339.900 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=19.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16051.729 E(kin)=731.185 temperature=50.945 | | Etotal =-16782.914 grad(E)=11.667 E(BOND)=729.469 E(ANGL)=369.419 | | E(DIHE)=2227.114 E(IMPR)=107.604 E(VDW )=1303.192 E(ELEC)=-21549.732 | | E(HARM)=0.000 E(CDIH)=5.797 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15916.070 E(kin)=762.385 temperature=53.119 | | Etotal =-16678.454 grad(E)=12.072 E(BOND)=741.337 E(ANGL)=390.087 | | E(DIHE)=2225.473 E(IMPR)=110.137 E(VDW )=1261.633 E(ELEC)=-21437.158 | | E(HARM)=0.000 E(CDIH)=8.907 E(NCS )=0.000 E(NOE )=21.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.331 E(kin)=26.041 temperature=1.814 | | Etotal =93.804 grad(E)=0.535 E(BOND)=16.579 E(ANGL)=21.056 | | E(DIHE)=2.730 E(IMPR)=4.204 E(VDW )=16.196 E(ELEC)=61.980 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16112.481 E(kin)=707.312 temperature=49.281 | | Etotal =-16819.793 grad(E)=11.329 E(BOND)=737.955 E(ANGL)=366.368 | | E(DIHE)=2228.824 E(IMPR)=109.726 E(VDW )=1330.107 E(ELEC)=-21623.479 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=22.544 | | 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)=-16087.633 E(kin)=724.236 temperature=50.461 | | Etotal =-16811.869 grad(E)=11.412 E(BOND)=724.197 E(ANGL)=370.994 | | E(DIHE)=2228.098 E(IMPR)=105.254 E(VDW )=1337.577 E(ELEC)=-21608.269 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=21.500 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.509 E(kin)=9.947 temperature=0.693 | | Etotal =18.095 grad(E)=0.221 E(BOND)=10.441 E(ANGL)=7.892 | | E(DIHE)=1.532 E(IMPR)=3.326 E(VDW )=9.961 E(ELEC)=24.215 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=1.263 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16001.851 E(kin)=743.310 temperature=51.790 | | Etotal =-16745.161 grad(E)=11.742 E(BOND)=732.767 E(ANGL)=380.540 | | E(DIHE)=2226.786 E(IMPR)=107.696 E(VDW )=1299.605 E(ELEC)=-21522.714 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=21.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.562 E(kin)=27.429 temperature=1.911 | | Etotal =94.938 grad(E)=0.526 E(BOND)=16.291 E(ANGL)=18.546 | | E(DIHE)=2.574 E(IMPR)=4.509 E(VDW )=40.282 E(ELEC)=97.641 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=1.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16100.872 E(kin)=731.003 temperature=50.932 | | Etotal =-16831.875 grad(E)=11.168 E(BOND)=720.989 E(ANGL)=384.789 | | E(DIHE)=2221.119 E(IMPR)=108.859 E(VDW )=1326.099 E(ELEC)=-21619.418 | | E(HARM)=0.000 E(CDIH)=7.084 E(NCS )=0.000 E(NOE )=18.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16107.137 E(kin)=716.823 temperature=49.944 | | Etotal =-16823.960 grad(E)=11.321 E(BOND)=721.401 E(ANGL)=370.348 | | E(DIHE)=2224.846 E(IMPR)=107.818 E(VDW )=1330.117 E(ELEC)=-21606.601 | | E(HARM)=0.000 E(CDIH)=7.711 E(NCS )=0.000 E(NOE )=20.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.364 E(kin)=8.871 temperature=0.618 | | Etotal =11.064 grad(E)=0.134 E(BOND)=9.765 E(ANGL)=6.733 | | E(DIHE)=2.265 E(IMPR)=4.232 E(VDW )=6.642 E(ELEC)=12.081 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=1.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16036.947 E(kin)=734.481 temperature=51.174 | | Etotal =-16771.428 grad(E)=11.602 E(BOND)=728.978 E(ANGL)=377.143 | | E(DIHE)=2226.139 E(IMPR)=107.736 E(VDW )=1309.775 E(ELEC)=-21550.676 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=21.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.145 E(kin)=26.148 temperature=1.822 | | Etotal =86.194 grad(E)=0.480 E(BOND)=15.408 E(ANGL)=16.356 | | E(DIHE)=2.639 E(IMPR)=4.419 E(VDW )=36.102 E(ELEC)=89.265 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=1.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16077.787 E(kin)=704.500 temperature=49.086 | | Etotal =-16782.287 grad(E)=11.627 E(BOND)=731.528 E(ANGL)=402.765 | | E(DIHE)=2225.304 E(IMPR)=110.830 E(VDW )=1334.317 E(ELEC)=-21614.280 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=18.614 | | 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)=-16093.045 E(kin)=714.376 temperature=49.774 | | Etotal =-16807.422 grad(E)=11.374 E(BOND)=728.675 E(ANGL)=387.027 | | E(DIHE)=2226.427 E(IMPR)=109.352 E(VDW )=1335.346 E(ELEC)=-21621.165 | | E(HARM)=0.000 E(CDIH)=8.101 E(NCS )=0.000 E(NOE )=18.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.155 E(kin)=4.690 temperature=0.327 | | Etotal =10.312 grad(E)=0.084 E(BOND)=8.539 E(ANGL)=6.762 | | E(DIHE)=1.922 E(IMPR)=4.567 E(VDW )=4.985 E(ELEC)=6.413 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=1.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16050.971 E(kin)=729.455 temperature=50.824 | | Etotal =-16780.426 grad(E)=11.545 E(BOND)=728.903 E(ANGL)=379.614 | | E(DIHE)=2226.211 E(IMPR)=108.140 E(VDW )=1316.168 E(ELEC)=-21568.298 | | E(HARM)=0.000 E(CDIH)=8.375 E(NCS )=0.000 E(NOE )=20.462 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.841 E(kin)=24.374 temperature=1.698 | | Etotal =76.430 grad(E)=0.429 E(BOND)=14.011 E(ANGL)=15.178 | | E(DIHE)=2.482 E(IMPR)=4.511 E(VDW )=33.261 E(ELEC)=83.175 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=1.946 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00967 0.00760 0.00791 ang. mom. [amu A/ps] : 24608.08227 -16104.62740 34532.08739 kin. ener. [Kcal/mol] : 0.06148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16413.490 E(kin)=368.797 temperature=25.696 | | Etotal =-16782.287 grad(E)=11.627 E(BOND)=731.528 E(ANGL)=402.765 | | E(DIHE)=2225.304 E(IMPR)=110.830 E(VDW )=1334.317 E(ELEC)=-21614.280 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=18.614 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16823.104 E(kin)=373.361 temperature=26.014 | | Etotal =-17196.464 grad(E)=8.009 E(BOND)=644.433 E(ANGL)=301.274 | | E(DIHE)=2217.333 E(IMPR)=90.156 E(VDW )=1369.371 E(ELEC)=-21845.496 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=20.335 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16676.955 E(kin)=408.433 temperature=28.457 | | Etotal =-17085.388 grad(E)=8.727 E(BOND)=658.622 E(ANGL)=320.128 | | E(DIHE)=2222.828 E(IMPR)=94.520 E(VDW )=1329.876 E(ELEC)=-21736.945 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=18.820 | | 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)=122.635 E(kin)=28.074 temperature=1.956 | | Etotal =98.900 grad(E)=0.732 E(BOND)=18.095 E(ANGL)=19.799 | | E(DIHE)=2.285 E(IMPR)=4.850 E(VDW )=17.339 E(ELEC)=69.186 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=0.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16867.784 E(kin)=356.141 temperature=24.814 | | Etotal =-17223.926 grad(E)=7.708 E(BOND)=645.531 E(ANGL)=286.612 | | E(DIHE)=2218.763 E(IMPR)=86.113 E(VDW )=1416.777 E(ELEC)=-21906.419 | | E(HARM)=0.000 E(CDIH)=6.639 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16851.315 E(kin)=363.730 temperature=25.343 | | Etotal =-17215.045 grad(E)=7.844 E(BOND)=638.020 E(ANGL)=292.869 | | E(DIHE)=2218.904 E(IMPR)=87.130 E(VDW )=1403.945 E(ELEC)=-21883.457 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=20.721 | | 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)=12.719 E(kin)=6.945 temperature=0.484 | | Etotal =12.447 grad(E)=0.220 E(BOND)=8.673 E(ANGL)=5.291 | | E(DIHE)=1.135 E(IMPR)=2.943 E(VDW )=10.546 E(ELEC)=14.694 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=0.850 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16764.135 E(kin)=386.082 temperature=26.900 | | Etotal =-17150.217 grad(E)=8.285 E(BOND)=648.321 E(ANGL)=306.499 | | E(DIHE)=2220.866 E(IMPR)=90.825 E(VDW )=1366.911 E(ELEC)=-21810.201 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=19.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.292 E(kin)=30.295 temperature=2.111 | | Etotal =95.764 grad(E)=0.698 E(BOND)=17.534 E(ANGL)=19.894 | | E(DIHE)=2.666 E(IMPR)=5.454 E(VDW )=39.718 E(ELEC)=88.700 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=1.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16863.510 E(kin)=366.232 temperature=25.517 | | Etotal =-17229.742 grad(E)=7.705 E(BOND)=635.237 E(ANGL)=279.974 | | E(DIHE)=2221.236 E(IMPR)=87.995 E(VDW )=1385.734 E(ELEC)=-21866.802 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=20.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16869.275 E(kin)=358.602 temperature=24.985 | | Etotal =-17227.878 grad(E)=7.754 E(BOND)=635.562 E(ANGL)=286.252 | | E(DIHE)=2220.635 E(IMPR)=85.620 E(VDW )=1394.797 E(ELEC)=-21878.553 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=20.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.079 E(kin)=5.236 temperature=0.365 | | Etotal =5.970 grad(E)=0.131 E(BOND)=5.378 E(ANGL)=3.757 | | E(DIHE)=1.182 E(IMPR)=1.790 E(VDW )=11.840 E(ELEC)=15.351 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=0.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16799.182 E(kin)=376.922 temperature=26.262 | | Etotal =-17176.104 grad(E)=8.108 E(BOND)=644.068 E(ANGL)=299.750 | | E(DIHE)=2220.789 E(IMPR)=89.090 E(VDW )=1376.206 E(ELEC)=-21832.985 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=19.957 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.221 E(kin)=28.085 temperature=1.957 | | Etotal =86.406 grad(E)=0.627 E(BOND)=15.836 E(ANGL)=18.964 | | E(DIHE)=2.284 E(IMPR)=5.188 E(VDW )=35.654 E(ELEC)=79.762 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=1.166 | | 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 671316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16837.841 E(kin)=344.903 temperature=24.031 | | Etotal =-17182.745 grad(E)=8.205 E(BOND)=644.836 E(ANGL)=304.057 | | E(DIHE)=2224.331 E(IMPR)=87.114 E(VDW )=1387.274 E(ELEC)=-21855.990 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=17.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16854.270 E(kin)=355.333 temperature=24.758 | | Etotal =-17209.603 grad(E)=7.837 E(BOND)=638.335 E(ANGL)=289.045 | | E(DIHE)=2220.904 E(IMPR)=87.158 E(VDW )=1377.070 E(ELEC)=-21848.509 | | E(HARM)=0.000 E(CDIH)=7.472 E(NCS )=0.000 E(NOE )=18.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.756 E(kin)=4.125 temperature=0.287 | | Etotal =9.215 grad(E)=0.113 E(BOND)=5.684 E(ANGL)=4.916 | | E(DIHE)=2.034 E(IMPR)=1.475 E(VDW )=5.699 E(ELEC)=8.508 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=0.907 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16812.954 E(kin)=371.525 temperature=25.886 | | Etotal =-17184.478 grad(E)=8.040 E(BOND)=642.635 E(ANGL)=297.073 | | E(DIHE)=2220.818 E(IMPR)=88.607 E(VDW )=1376.422 E(ELEC)=-21836.866 | | E(HARM)=0.000 E(CDIH)=7.135 E(NCS )=0.000 E(NOE )=19.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.128 E(kin)=26.139 temperature=1.821 | | Etotal =76.362 grad(E)=0.558 E(BOND)=14.224 E(ANGL)=17.241 | | E(DIHE)=2.225 E(IMPR)=4.629 E(VDW )=31.011 E(ELEC)=69.532 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=1.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85726 -0.36886 -13.64433 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14445 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.745 grad(E)=8.205 E(BOND)=644.836 E(ANGL)=304.057 | | E(DIHE)=2224.331 E(IMPR)=87.114 E(VDW )=1387.274 E(ELEC)=-21855.990 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=17.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17190.796 grad(E)=7.901 E(BOND)=641.107 E(ANGL)=300.620 | | E(DIHE)=2224.298 E(IMPR)=86.236 E(VDW )=1387.136 E(ELEC)=-21855.812 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=17.968 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17249.480 grad(E)=5.454 E(BOND)=612.422 E(ANGL)=275.733 | | E(DIHE)=2224.058 E(IMPR)=81.017 E(VDW )=1385.981 E(ELEC)=-21854.219 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=17.976 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17292.631 grad(E)=4.867 E(BOND)=582.365 E(ANGL)=258.388 | | E(DIHE)=2223.862 E(IMPR)=84.197 E(VDW )=1384.249 E(ELEC)=-21851.256 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=18.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17310.726 grad(E)=6.875 E(BOND)=564.408 E(ANGL)=253.240 | | E(DIHE)=2223.208 E(IMPR)=92.856 E(VDW )=1381.517 E(ELEC)=-21851.548 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=17.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17317.859 grad(E)=4.162 E(BOND)=568.466 E(ANGL)=254.187 | | E(DIHE)=2223.404 E(IMPR)=79.539 E(VDW )=1382.417 E(ELEC)=-21851.447 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=17.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.443 grad(E)=2.414 E(BOND)=559.355 E(ANGL)=246.816 | | E(DIHE)=2223.038 E(IMPR)=75.377 E(VDW )=1379.930 E(ELEC)=-21853.521 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=17.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17347.918 grad(E)=2.932 E(BOND)=558.510 E(ANGL)=244.287 | | E(DIHE)=2222.854 E(IMPR)=77.193 E(VDW )=1378.474 E(ELEC)=-21854.828 | | E(HARM)=0.000 E(CDIH)=7.782 E(NCS )=0.000 E(NOE )=17.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17359.732 grad(E)=3.062 E(BOND)=557.293 E(ANGL)=240.703 | | E(DIHE)=2222.940 E(IMPR)=76.028 E(VDW )=1375.673 E(ELEC)=-21857.880 | | E(HARM)=0.000 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=17.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.267 grad(E)=2.484 E(BOND)=557.060 E(ANGL)=240.994 | | E(DIHE)=2222.908 E(IMPR)=74.466 E(VDW )=1376.138 E(ELEC)=-21857.354 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=17.788 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17371.968 grad(E)=2.062 E(BOND)=554.268 E(ANGL)=237.963 | | E(DIHE)=2222.818 E(IMPR)=73.044 E(VDW )=1373.800 E(ELEC)=-21859.336 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=17.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17373.307 grad(E)=2.798 E(BOND)=554.006 E(ANGL)=237.150 | | E(DIHE)=2222.796 E(IMPR)=74.779 E(VDW )=1372.750 E(ELEC)=-21860.271 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=17.839 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.052 grad(E)=2.045 E(BOND)=552.514 E(ANGL)=233.985 | | E(DIHE)=2222.447 E(IMPR)=71.832 E(VDW )=1369.136 E(ELEC)=-21863.461 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=17.956 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.309 grad(E)=2.314 E(BOND)=552.807 E(ANGL)=233.856 | | E(DIHE)=2222.408 E(IMPR)=72.421 E(VDW )=1368.634 E(ELEC)=-21863.938 | | E(HARM)=0.000 E(CDIH)=7.527 E(NCS )=0.000 E(NOE )=17.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17398.570 grad(E)=2.753 E(BOND)=551.713 E(ANGL)=230.920 | | E(DIHE)=2222.379 E(IMPR)=73.509 E(VDW )=1365.629 E(ELEC)=-21868.321 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=18.131 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17398.570 grad(E)=2.754 E(BOND)=551.713 E(ANGL)=230.920 | | E(DIHE)=2222.379 E(IMPR)=73.511 E(VDW )=1365.629 E(ELEC)=-21868.322 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=18.131 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17409.610 grad(E)=2.422 E(BOND)=552.956 E(ANGL)=228.409 | | E(DIHE)=2222.624 E(IMPR)=72.589 E(VDW )=1362.801 E(ELEC)=-21874.810 | | E(HARM)=0.000 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=18.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17409.673 grad(E)=2.610 E(BOND)=553.239 E(ANGL)=228.310 | | E(DIHE)=2222.648 E(IMPR)=73.032 E(VDW )=1362.591 E(ELEC)=-21875.340 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=18.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.629 grad(E)=1.784 E(BOND)=553.558 E(ANGL)=226.664 | | E(DIHE)=2222.497 E(IMPR)=71.546 E(VDW )=1359.784 E(ELEC)=-21883.740 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=18.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17426.266 grad(E)=2.409 E(BOND)=555.614 E(ANGL)=227.153 | | E(DIHE)=2222.434 E(IMPR)=73.313 E(VDW )=1358.222 E(ELEC)=-21889.290 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=18.771 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17433.318 grad(E)=4.306 E(BOND)=557.838 E(ANGL)=227.277 | | E(DIHE)=2222.406 E(IMPR)=78.374 E(VDW )=1354.819 E(ELEC)=-21900.731 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=19.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17435.681 grad(E)=2.755 E(BOND)=556.048 E(ANGL)=226.779 | | E(DIHE)=2222.402 E(IMPR)=73.644 E(VDW )=1355.816 E(ELEC)=-21896.917 | | E(HARM)=0.000 E(CDIH)=7.481 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.993 grad(E)=2.089 E(BOND)=558.294 E(ANGL)=226.194 | | E(DIHE)=2222.446 E(IMPR)=72.206 E(VDW )=1353.813 E(ELEC)=-21903.667 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=19.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17444.109 grad(E)=1.847 E(BOND)=557.803 E(ANGL)=226.139 | | E(DIHE)=2222.438 E(IMPR)=71.775 E(VDW )=1353.995 E(ELEC)=-21902.959 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=19.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.499 grad(E)=1.255 E(BOND)=557.497 E(ANGL)=225.099 | | E(DIHE)=2222.309 E(IMPR)=70.505 E(VDW )=1353.315 E(ELEC)=-21904.906 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=19.370 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17450.680 grad(E)=1.703 E(BOND)=557.985 E(ANGL)=224.809 | | E(DIHE)=2222.227 E(IMPR)=71.065 E(VDW )=1352.888 E(ELEC)=-21906.335 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=19.408 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17456.971 grad(E)=1.841 E(BOND)=556.860 E(ANGL)=223.830 | | E(DIHE)=2221.965 E(IMPR)=71.008 E(VDW )=1352.171 E(ELEC)=-21909.377 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=19.376 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.073 grad(E)=2.092 E(BOND)=556.869 E(ANGL)=223.798 | | E(DIHE)=2221.930 E(IMPR)=71.498 E(VDW )=1352.090 E(ELEC)=-21909.816 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=19.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.552 grad(E)=1.568 E(BOND)=555.608 E(ANGL)=223.659 | | E(DIHE)=2221.632 E(IMPR)=70.523 E(VDW )=1351.442 E(ELEC)=-21913.791 | | E(HARM)=0.000 E(CDIH)=7.079 E(NCS )=0.000 E(NOE )=19.297 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17464.773 grad(E)=1.839 E(BOND)=555.641 E(ANGL)=223.848 | | E(DIHE)=2221.577 E(IMPR)=71.061 E(VDW )=1351.357 E(ELEC)=-21914.601 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=19.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.601 grad(E)=1.529 E(BOND)=553.749 E(ANGL)=224.198 | | E(DIHE)=2221.240 E(IMPR)=70.904 E(VDW )=1351.033 E(ELEC)=-21918.801 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=19.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17471.753 grad(E)=1.765 E(BOND)=553.733 E(ANGL)=224.416 | | E(DIHE)=2221.185 E(IMPR)=71.390 E(VDW )=1351.013 E(ELEC)=-21919.527 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=19.169 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17472.811 grad(E)=3.077 E(BOND)=553.036 E(ANGL)=224.662 | | E(DIHE)=2221.021 E(IMPR)=74.712 E(VDW )=1351.127 E(ELEC)=-21923.184 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=19.032 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17475.261 grad(E)=1.470 E(BOND)=552.856 E(ANGL)=224.272 | | E(DIHE)=2221.087 E(IMPR)=71.116 E(VDW )=1351.022 E(ELEC)=-21921.521 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=19.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17478.858 grad(E)=1.012 E(BOND)=551.791 E(ANGL)=223.855 | | E(DIHE)=2221.093 E(IMPR)=70.118 E(VDW )=1351.093 E(ELEC)=-21922.632 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=19.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17479.940 grad(E)=1.394 E(BOND)=551.444 E(ANGL)=223.865 | | E(DIHE)=2221.112 E(IMPR)=70.320 E(VDW )=1351.217 E(ELEC)=-21923.656 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=18.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17485.028 grad(E)=1.663 E(BOND)=550.891 E(ANGL)=223.330 | | E(DIHE)=2220.968 E(IMPR)=70.286 E(VDW )=1351.427 E(ELEC)=-21927.502 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=18.753 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17485.262 grad(E)=2.071 E(BOND)=551.022 E(ANGL)=223.370 | | E(DIHE)=2220.936 E(IMPR)=70.882 E(VDW )=1351.520 E(ELEC)=-21928.519 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=18.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17489.492 grad(E)=1.856 E(BOND)=552.668 E(ANGL)=223.815 | | E(DIHE)=2220.538 E(IMPR)=70.770 E(VDW )=1352.054 E(ELEC)=-21934.591 | | E(HARM)=0.000 E(CDIH)=6.782 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17489.678 grad(E)=1.499 E(BOND)=552.218 E(ANGL)=223.634 | | E(DIHE)=2220.603 E(IMPR)=70.194 E(VDW )=1351.938 E(ELEC)=-21933.561 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=18.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-17493.272 grad(E)=1.080 E(BOND)=552.643 E(ANGL)=223.282 | | E(DIHE)=2220.367 E(IMPR)=69.922 E(VDW )=1352.246 E(ELEC)=-21936.841 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=18.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17494.873 grad(E)=1.546 E(BOND)=554.028 E(ANGL)=223.346 | | E(DIHE)=2220.110 E(IMPR)=70.918 E(VDW )=1352.733 E(ELEC)=-21940.915 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=18.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17498.137 grad(E)=2.069 E(BOND)=556.130 E(ANGL)=222.530 | | E(DIHE)=2220.223 E(IMPR)=71.890 E(VDW )=1353.803 E(ELEC)=-21947.250 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=17.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17498.660 grad(E)=1.452 E(BOND)=555.231 E(ANGL)=222.580 | | E(DIHE)=2220.185 E(IMPR)=70.777 E(VDW )=1353.475 E(ELEC)=-21945.541 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=18.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.291 grad(E)=1.295 E(BOND)=555.167 E(ANGL)=221.321 | | E(DIHE)=2220.260 E(IMPR)=70.579 E(VDW )=1354.339 E(ELEC)=-21948.392 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=17.951 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17502.312 grad(E)=1.398 E(BOND)=555.228 E(ANGL)=221.263 | | E(DIHE)=2220.269 E(IMPR)=70.715 E(VDW )=1354.418 E(ELEC)=-21948.627 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=17.942 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17505.723 grad(E)=1.289 E(BOND)=555.238 E(ANGL)=220.529 | | E(DIHE)=2220.036 E(IMPR)=70.351 E(VDW )=1355.601 E(ELEC)=-21951.797 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=17.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17505.724 grad(E)=1.310 E(BOND)=555.251 E(ANGL)=220.524 | | E(DIHE)=2220.033 E(IMPR)=70.377 E(VDW )=1355.622 E(ELEC)=-21951.850 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=17.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17508.415 grad(E)=1.417 E(BOND)=555.510 E(ANGL)=220.412 | | E(DIHE)=2219.799 E(IMPR)=70.534 E(VDW )=1356.773 E(ELEC)=-21955.709 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=17.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17508.445 grad(E)=1.276 E(BOND)=555.428 E(ANGL)=220.386 | | E(DIHE)=2219.819 E(IMPR)=70.338 E(VDW )=1356.657 E(ELEC)=-21955.343 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=17.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.512 grad(E)=0.986 E(BOND)=555.621 E(ANGL)=220.331 | | E(DIHE)=2219.944 E(IMPR)=69.740 E(VDW )=1357.656 E(ELEC)=-21959.063 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=17.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17511.623 grad(E)=1.176 E(BOND)=555.823 E(ANGL)=220.422 | | E(DIHE)=2219.979 E(IMPR)=69.902 E(VDW )=1357.901 E(ELEC)=-21959.912 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=17.921 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17514.569 grad(E)=1.357 E(BOND)=555.009 E(ANGL)=219.746 | | E(DIHE)=2220.077 E(IMPR)=70.072 E(VDW )=1359.108 E(ELEC)=-21962.869 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=17.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17514.597 grad(E)=1.497 E(BOND)=554.991 E(ANGL)=219.721 | | E(DIHE)=2220.089 E(IMPR)=70.250 E(VDW )=1359.246 E(ELEC)=-21963.186 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=17.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.950 grad(E)=1.293 E(BOND)=554.284 E(ANGL)=219.335 | | E(DIHE)=2220.106 E(IMPR)=69.897 E(VDW )=1360.799 E(ELEC)=-21965.756 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=18.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17517.057 grad(E)=1.037 E(BOND)=554.303 E(ANGL)=219.332 | | E(DIHE)=2220.101 E(IMPR)=69.637 E(VDW )=1360.518 E(ELEC)=-21965.314 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=18.015 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.842 grad(E)=0.777 E(BOND)=553.560 E(ANGL)=218.957 | | E(DIHE)=2220.037 E(IMPR)=69.337 E(VDW )=1361.196 E(ELEC)=-21966.322 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=18.063 | | 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= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-17519.499 grad(E)=1.162 E(BOND)=553.152 E(ANGL)=218.803 | | E(DIHE)=2219.977 E(IMPR)=69.581 E(VDW )=1361.960 E(ELEC)=-21967.406 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=18.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17520.151 grad(E)=1.852 E(BOND)=553.347 E(ANGL)=219.180 | | E(DIHE)=2219.904 E(IMPR)=70.270 E(VDW )=1363.459 E(ELEC)=-21970.833 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=18.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17520.907 grad(E)=0.952 E(BOND)=553.108 E(ANGL)=218.909 | | E(DIHE)=2219.931 E(IMPR)=69.240 E(VDW )=1362.809 E(ELEC)=-21969.385 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=18.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-17522.401 grad(E)=0.681 E(BOND)=553.242 E(ANGL)=219.087 | | E(DIHE)=2219.978 E(IMPR)=68.826 E(VDW )=1363.429 E(ELEC)=-21971.473 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=18.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.130 grad(E)=0.955 E(BOND)=553.834 E(ANGL)=219.573 | | E(DIHE)=2220.053 E(IMPR)=68.826 E(VDW )=1364.294 E(ELEC)=-21974.274 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=18.323 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17525.241 grad(E)=1.174 E(BOND)=554.562 E(ANGL)=219.550 | | E(DIHE)=2220.032 E(IMPR)=69.045 E(VDW )=1365.883 E(ELEC)=-21979.003 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=18.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17525.246 grad(E)=1.116 E(BOND)=554.503 E(ANGL)=219.536 | | E(DIHE)=2220.031 E(IMPR)=68.973 E(VDW )=1365.804 E(ELEC)=-21978.775 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=18.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17527.335 grad(E)=1.031 E(BOND)=554.835 E(ANGL)=218.982 | | E(DIHE)=2219.960 E(IMPR)=68.963 E(VDW )=1367.436 E(ELEC)=-21982.307 | | E(HARM)=0.000 E(CDIH)=6.241 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17527.335 grad(E)=1.018 E(BOND)=554.825 E(ANGL)=218.985 | | E(DIHE)=2219.961 E(IMPR)=68.947 E(VDW )=1367.414 E(ELEC)=-21982.262 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=18.555 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.280 grad(E)=0.850 E(BOND)=555.013 E(ANGL)=218.469 | | E(DIHE)=2219.981 E(IMPR)=68.859 E(VDW )=1368.790 E(ELEC)=-21985.229 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=18.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17529.310 grad(E)=0.960 E(BOND)=555.105 E(ANGL)=218.435 | | E(DIHE)=2219.988 E(IMPR)=68.972 E(VDW )=1368.993 E(ELEC)=-21985.650 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=18.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17530.683 grad(E)=1.355 E(BOND)=555.642 E(ANGL)=218.427 | | E(DIHE)=2220.001 E(IMPR)=69.553 E(VDW )=1370.443 E(ELEC)=-21989.618 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=18.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17530.754 grad(E)=1.095 E(BOND)=555.485 E(ANGL)=218.394 | | E(DIHE)=2219.997 E(IMPR)=69.232 E(VDW )=1370.173 E(ELEC)=-21988.900 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=18.623 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17532.443 grad(E)=0.779 E(BOND)=556.063 E(ANGL)=218.537 | | E(DIHE)=2220.044 E(IMPR)=69.088 E(VDW )=1371.410 E(ELEC)=-21992.477 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=18.625 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17532.493 grad(E)=0.911 E(BOND)=556.250 E(ANGL)=218.609 | | E(DIHE)=2220.056 E(IMPR)=69.225 E(VDW )=1371.671 E(ELEC)=-21993.205 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=18.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17534.100 grad(E)=0.755 E(BOND)=556.319 E(ANGL)=218.468 | | E(DIHE)=2220.064 E(IMPR)=69.149 E(VDW )=1372.773 E(ELEC)=-21995.817 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=18.625 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17534.308 grad(E)=1.041 E(BOND)=556.519 E(ANGL)=218.494 | | E(DIHE)=2220.079 E(IMPR)=69.426 E(VDW )=1373.357 E(ELEC)=-21997.154 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=18.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.323 grad(E)=1.373 E(BOND)=556.413 E(ANGL)=218.364 | | E(DIHE)=2219.987 E(IMPR)=69.779 E(VDW )=1375.136 E(ELEC)=-22000.043 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=18.618 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17535.568 grad(E)=0.898 E(BOND)=556.356 E(ANGL)=218.344 | | E(DIHE)=2220.011 E(IMPR)=69.285 E(VDW )=1374.579 E(ELEC)=-21999.161 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=18.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17536.961 grad(E)=0.603 E(BOND)=555.716 E(ANGL)=218.171 | | E(DIHE)=2219.942 E(IMPR)=68.880 E(VDW )=1375.463 E(ELEC)=-22000.151 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=18.607 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.398 grad(E)=0.807 E(BOND)=555.368 E(ANGL)=218.186 | | E(DIHE)=2219.895 E(IMPR)=68.881 E(VDW )=1376.339 E(ELEC)=-22001.093 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=18.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17538.914 grad(E)=0.830 E(BOND)=554.869 E(ANGL)=218.346 | | E(DIHE)=2220.011 E(IMPR)=68.697 E(VDW )=1377.870 E(ELEC)=-22003.693 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=18.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17538.916 grad(E)=0.853 E(BOND)=554.866 E(ANGL)=218.358 | | E(DIHE)=2220.016 E(IMPR)=68.713 E(VDW )=1377.916 E(ELEC)=-22003.768 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=18.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17539.876 grad(E)=1.143 E(BOND)=554.847 E(ANGL)=218.902 | | E(DIHE)=2220.010 E(IMPR)=69.021 E(VDW )=1379.640 E(ELEC)=-22007.250 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=18.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17540.026 grad(E)=0.803 E(BOND)=554.769 E(ANGL)=218.701 | | E(DIHE)=2220.010 E(IMPR)=68.684 E(VDW )=1379.169 E(ELEC)=-22006.317 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=18.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17541.129 grad(E)=0.676 E(BOND)=554.727 E(ANGL)=218.928 | | E(DIHE)=2219.919 E(IMPR)=68.695 E(VDW )=1380.369 E(ELEC)=-22008.687 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=18.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17541.150 grad(E)=0.771 E(BOND)=554.758 E(ANGL)=218.986 | | E(DIHE)=2219.908 E(IMPR)=68.780 E(VDW )=1380.561 E(ELEC)=-22009.058 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=18.509 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.263 grad(E)=0.806 E(BOND)=554.548 E(ANGL)=218.636 | | E(DIHE)=2219.869 E(IMPR)=68.801 E(VDW )=1381.878 E(ELEC)=-22010.861 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=18.428 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17542.268 grad(E)=0.861 E(BOND)=554.550 E(ANGL)=218.621 | | E(DIHE)=2219.866 E(IMPR)=68.845 E(VDW )=1381.971 E(ELEC)=-22010.985 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=18.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17543.303 grad(E)=0.853 E(BOND)=554.477 E(ANGL)=218.149 | | E(DIHE)=2219.816 E(IMPR)=68.866 E(VDW )=1383.405 E(ELEC)=-22012.822 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=18.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17543.309 grad(E)=0.792 E(BOND)=554.468 E(ANGL)=218.172 | | E(DIHE)=2219.818 E(IMPR)=68.815 E(VDW )=1383.305 E(ELEC)=-22012.696 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=18.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17544.430 grad(E)=0.683 E(BOND)=554.629 E(ANGL)=218.077 | | E(DIHE)=2219.745 E(IMPR)=68.659 E(VDW )=1384.408 E(ELEC)=-22014.700 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=18.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17544.521 grad(E)=0.891 E(BOND)=554.770 E(ANGL)=218.096 | | E(DIHE)=2219.721 E(IMPR)=68.780 E(VDW )=1384.832 E(ELEC)=-22015.453 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=18.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.405 grad(E)=0.974 E(BOND)=555.603 E(ANGL)=218.443 | | E(DIHE)=2219.663 E(IMPR)=68.720 E(VDW )=1386.394 E(ELEC)=-22018.885 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=18.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17545.475 grad(E)=0.743 E(BOND)=555.385 E(ANGL)=218.342 | | E(DIHE)=2219.673 E(IMPR)=68.554 E(VDW )=1386.057 E(ELEC)=-22018.156 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=18.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17546.477 grad(E)=0.508 E(BOND)=555.862 E(ANGL)=218.442 | | E(DIHE)=2219.627 E(IMPR)=68.433 E(VDW )=1386.879 E(ELEC)=-22020.343 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=18.094 | | 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= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17546.851 grad(E)=0.682 E(BOND)=556.648 E(ANGL)=218.707 | | E(DIHE)=2219.584 E(IMPR)=68.551 E(VDW )=1387.800 E(ELEC)=-22022.721 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=18.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17547.708 grad(E)=1.106 E(BOND)=556.934 E(ANGL)=218.468 | | E(DIHE)=2219.386 E(IMPR)=69.030 E(VDW )=1389.201 E(ELEC)=-22025.308 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=18.051 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17547.772 grad(E)=0.865 E(BOND)=556.828 E(ANGL)=218.487 | | E(DIHE)=2219.426 E(IMPR)=68.776 E(VDW )=1388.904 E(ELEC)=-22024.771 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=18.052 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17548.853 grad(E)=0.617 E(BOND)=556.754 E(ANGL)=218.244 | | E(DIHE)=2219.286 E(IMPR)=68.669 E(VDW )=1389.993 E(ELEC)=-22026.430 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=18.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17548.886 grad(E)=0.723 E(BOND)=556.785 E(ANGL)=218.227 | | E(DIHE)=2219.258 E(IMPR)=68.748 E(VDW )=1390.227 E(ELEC)=-22026.777 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=18.063 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.926 grad(E)=0.568 E(BOND)=556.566 E(ANGL)=217.997 | | E(DIHE)=2219.297 E(IMPR)=68.698 E(VDW )=1391.215 E(ELEC)=-22028.415 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=18.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17550.062 grad(E)=0.773 E(BOND)=556.558 E(ANGL)=217.944 | | E(DIHE)=2219.323 E(IMPR)=68.876 E(VDW )=1391.735 E(ELEC)=-22029.253 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=18.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17551.008 grad(E)=0.925 E(BOND)=556.612 E(ANGL)=218.100 | | E(DIHE)=2219.242 E(IMPR)=68.943 E(VDW )=1393.411 E(ELEC)=-22032.144 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=18.137 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17551.045 grad(E)=0.764 E(BOND)=556.560 E(ANGL)=218.047 | | E(DIHE)=2219.254 E(IMPR)=68.820 E(VDW )=1393.133 E(ELEC)=-22031.674 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=18.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17551.928 grad(E)=0.778 E(BOND)=556.643 E(ANGL)=218.459 | | E(DIHE)=2219.044 E(IMPR)=68.825 E(VDW )=1394.562 E(ELEC)=-22034.272 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=18.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17551.932 grad(E)=0.728 E(BOND)=556.625 E(ANGL)=218.426 | | E(DIHE)=2219.056 E(IMPR)=68.788 E(VDW )=1394.472 E(ELEC)=-22034.109 | | E(HARM)=0.000 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=18.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17552.686 grad(E)=0.786 E(BOND)=556.531 E(ANGL)=218.620 | | E(DIHE)=2218.991 E(IMPR)=68.782 E(VDW )=1395.663 E(ELEC)=-22036.085 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=18.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17552.690 grad(E)=0.734 E(BOND)=556.525 E(ANGL)=218.601 | | E(DIHE)=2218.995 E(IMPR)=68.750 E(VDW )=1395.585 E(ELEC)=-22035.957 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=18.203 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.504 grad(E)=0.583 E(BOND)=556.300 E(ANGL)=218.550 | | E(DIHE)=2219.083 E(IMPR)=68.592 E(VDW )=1396.677 E(ELEC)=-22037.559 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=18.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17553.508 grad(E)=0.627 E(BOND)=556.295 E(ANGL)=218.555 | | E(DIHE)=2219.091 E(IMPR)=68.616 E(VDW )=1396.766 E(ELEC)=-22037.687 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=18.263 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.382 grad(E)=0.454 E(BOND)=556.110 E(ANGL)=218.355 | | E(DIHE)=2219.130 E(IMPR)=68.630 E(VDW )=1397.717 E(ELEC)=-22039.230 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=18.313 | | 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.650 grad(E)=0.647 E(BOND)=556.132 E(ANGL)=218.295 | | E(DIHE)=2219.173 E(IMPR)=68.837 E(VDW )=1398.628 E(ELEC)=-22040.678 | | E(HARM)=0.000 E(CDIH)=6.601 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17555.165 grad(E)=1.230 E(BOND)=556.613 E(ANGL)=218.582 | | E(DIHE)=2218.979 E(IMPR)=69.596 E(VDW )=1400.617 E(ELEC)=-22044.518 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=18.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17555.388 grad(E)=0.760 E(BOND)=556.365 E(ANGL)=218.432 | | E(DIHE)=2219.044 E(IMPR)=69.064 E(VDW )=1399.905 E(ELEC)=-22043.159 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=18.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.215 grad(E)=0.567 E(BOND)=556.843 E(ANGL)=218.607 | | E(DIHE)=2218.970 E(IMPR)=68.965 E(VDW )=1401.288 E(ELEC)=-22045.837 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=18.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17556.227 grad(E)=0.635 E(BOND)=556.935 E(ANGL)=218.647 | | E(DIHE)=2218.961 E(IMPR)=69.007 E(VDW )=1401.482 E(ELEC)=-22046.206 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=18.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17557.055 grad(E)=0.469 E(BOND)=557.144 E(ANGL)=218.321 | | E(DIHE)=2219.027 E(IMPR)=68.927 E(VDW )=1402.599 E(ELEC)=-22048.041 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=18.437 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17557.227 grad(E)=0.659 E(BOND)=557.407 E(ANGL)=218.168 | | E(DIHE)=2219.083 E(IMPR)=69.064 E(VDW )=1403.398 E(ELEC)=-22049.333 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=18.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17557.978 grad(E)=0.923 E(BOND)=557.488 E(ANGL)=217.680 | | E(DIHE)=2219.098 E(IMPR)=69.280 E(VDW )=1405.412 E(ELEC)=-22051.990 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=18.518 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17558.027 grad(E)=0.728 E(BOND)=557.427 E(ANGL)=217.747 | | E(DIHE)=2219.093 E(IMPR)=69.123 E(VDW )=1405.008 E(ELEC)=-22051.463 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=18.505 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17558.655 grad(E)=0.811 E(BOND)=557.544 E(ANGL)=217.537 | | E(DIHE)=2219.087 E(IMPR)=69.154 E(VDW )=1406.724 E(ELEC)=-22053.776 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=18.564 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17558.685 grad(E)=0.656 E(BOND)=557.497 E(ANGL)=217.559 | | E(DIHE)=2219.087 E(IMPR)=69.053 E(VDW )=1406.417 E(ELEC)=-22053.367 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=18.553 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17559.423 grad(E)=0.491 E(BOND)=557.595 E(ANGL)=217.540 | | E(DIHE)=2219.095 E(IMPR)=68.804 E(VDW )=1407.639 E(ELEC)=-22055.184 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=18.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17559.539 grad(E)=0.676 E(BOND)=557.739 E(ANGL)=217.586 | | E(DIHE)=2219.103 E(IMPR)=68.814 E(VDW )=1408.362 E(ELEC)=-22056.245 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=18.609 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17560.078 grad(E)=0.941 E(BOND)=558.013 E(ANGL)=217.790 | | E(DIHE)=2219.103 E(IMPR)=68.931 E(VDW )=1410.264 E(ELEC)=-22059.346 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=18.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17560.163 grad(E)=0.663 E(BOND)=557.903 E(ANGL)=217.708 | | E(DIHE)=2219.102 E(IMPR)=68.740 E(VDW )=1409.747 E(ELEC)=-22058.511 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=18.636 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.957 grad(E)=0.467 E(BOND)=557.857 E(ANGL)=217.703 | | E(DIHE)=2219.060 E(IMPR)=68.773 E(VDW )=1411.037 E(ELEC)=-22060.572 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=18.650 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17561.059 grad(E)=0.616 E(BOND)=557.924 E(ANGL)=217.756 | | E(DIHE)=2219.042 E(IMPR)=68.931 E(VDW )=1411.706 E(ELEC)=-22061.625 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=18.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17561.687 grad(E)=0.814 E(BOND)=557.419 E(ANGL)=217.456 | | E(DIHE)=2218.993 E(IMPR)=69.229 E(VDW )=1413.482 E(ELEC)=-22063.438 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=18.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17561.713 grad(E)=0.670 E(BOND)=557.480 E(ANGL)=217.489 | | E(DIHE)=2219.000 E(IMPR)=69.093 E(VDW )=1413.183 E(ELEC)=-22063.136 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=18.674 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17562.434 grad(E)=0.473 E(BOND)=557.101 E(ANGL)=217.168 | | E(DIHE)=2218.916 E(IMPR)=69.094 E(VDW )=1414.705 E(ELEC)=-22064.554 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=18.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17562.442 grad(E)=0.520 E(BOND)=557.078 E(ANGL)=217.145 | | E(DIHE)=2218.907 E(IMPR)=69.132 E(VDW )=1414.882 E(ELEC)=-22064.716 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=18.689 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.071 grad(E)=0.445 E(BOND)=557.100 E(ANGL)=217.128 | | E(DIHE)=2218.751 E(IMPR)=69.067 E(VDW )=1415.819 E(ELEC)=-22066.119 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=18.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.208 grad(E)=0.670 E(BOND)=557.213 E(ANGL)=217.177 | | E(DIHE)=2218.639 E(IMPR)=69.169 E(VDW )=1416.515 E(ELEC)=-22067.145 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=18.687 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.538 grad(E)=1.015 E(BOND)=557.544 E(ANGL)=217.483 | | E(DIHE)=2218.461 E(IMPR)=69.267 E(VDW )=1418.095 E(ELEC)=-22069.708 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=18.687 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17563.697 grad(E)=0.599 E(BOND)=557.385 E(ANGL)=217.345 | | E(DIHE)=2218.525 E(IMPR)=69.026 E(VDW )=1417.517 E(ELEC)=-22068.779 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=18.687 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.285 grad(E)=0.424 E(BOND)=557.380 E(ANGL)=217.414 | | E(DIHE)=2218.480 E(IMPR)=68.887 E(VDW )=1418.273 E(ELEC)=-22070.010 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=18.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.497 grad(E)=0.593 E(BOND)=557.506 E(ANGL)=217.567 | | E(DIHE)=2218.436 E(IMPR)=68.918 E(VDW )=1419.088 E(ELEC)=-22071.314 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=18.687 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17564.963 grad(E)=0.959 E(BOND)=557.488 E(ANGL)=217.590 | | E(DIHE)=2218.266 E(IMPR)=69.097 E(VDW )=1420.615 E(ELEC)=-22073.287 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=18.697 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17565.056 grad(E)=0.659 E(BOND)=557.455 E(ANGL)=217.557 | | E(DIHE)=2218.314 E(IMPR)=68.889 E(VDW )=1420.167 E(ELEC)=-22072.715 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=18.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.698 grad(E)=0.488 E(BOND)=557.470 E(ANGL)=217.517 | | E(DIHE)=2218.224 E(IMPR)=68.725 E(VDW )=1421.236 E(ELEC)=-22074.130 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=18.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17565.712 grad(E)=0.560 E(BOND)=557.495 E(ANGL)=217.525 | | E(DIHE)=2218.209 E(IMPR)=68.752 E(VDW )=1421.422 E(ELEC)=-22074.373 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=18.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17566.288 grad(E)=0.435 E(BOND)=557.786 E(ANGL)=217.619 | | E(DIHE)=2218.149 E(IMPR)=68.693 E(VDW )=1422.304 E(ELEC)=-22076.118 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=18.734 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17566.319 grad(E)=0.535 E(BOND)=557.903 E(ANGL)=217.669 | | E(DIHE)=2218.134 E(IMPR)=68.750 E(VDW )=1422.563 E(ELEC)=-22076.625 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=18.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17566.798 grad(E)=0.621 E(BOND)=558.343 E(ANGL)=217.962 | | E(DIHE)=2218.067 E(IMPR)=68.808 E(VDW )=1423.612 E(ELEC)=-22078.913 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=18.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17566.808 grad(E)=0.538 E(BOND)=558.273 E(ANGL)=217.915 | | E(DIHE)=2218.075 E(IMPR)=68.757 E(VDW )=1423.479 E(ELEC)=-22078.624 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=18.772 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.357 grad(E)=0.430 E(BOND)=558.516 E(ANGL)=218.129 | | E(DIHE)=2218.022 E(IMPR)=68.602 E(VDW )=1424.369 E(ELEC)=-22080.332 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=18.796 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17567.366 grad(E)=0.484 E(BOND)=558.570 E(ANGL)=218.171 | | E(DIHE)=2218.015 E(IMPR)=68.617 E(VDW )=1424.496 E(ELEC)=-22080.574 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=18.799 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17567.939 grad(E)=0.451 E(BOND)=558.369 E(ANGL)=217.941 | | E(DIHE)=2217.876 E(IMPR)=68.638 E(VDW )=1425.295 E(ELEC)=-22081.423 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=18.807 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17567.982 grad(E)=0.586 E(BOND)=558.346 E(ANGL)=217.890 | | E(DIHE)=2217.828 E(IMPR)=68.720 E(VDW )=1425.584 E(ELEC)=-22081.724 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=18.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.326 grad(E)=0.854 E(BOND)=558.099 E(ANGL)=217.520 | | E(DIHE)=2217.728 E(IMPR)=69.098 E(VDW )=1426.654 E(ELEC)=-22082.841 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=18.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17568.409 grad(E)=0.566 E(BOND)=558.146 E(ANGL)=217.614 | | E(DIHE)=2217.758 E(IMPR)=68.846 E(VDW )=1426.323 E(ELEC)=-22082.500 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=18.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.953 grad(E)=0.394 E(BOND)=557.961 E(ANGL)=217.500 | | E(DIHE)=2217.802 E(IMPR)=68.810 E(VDW )=1427.027 E(ELEC)=-22083.475 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=18.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17569.037 grad(E)=0.527 E(BOND)=557.918 E(ANGL)=217.477 | | E(DIHE)=2217.830 E(IMPR)=68.898 E(VDW )=1427.440 E(ELEC)=-22084.038 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=18.799 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17569.464 grad(E)=0.713 E(BOND)=557.911 E(ANGL)=217.990 | | E(DIHE)=2217.775 E(IMPR)=68.866 E(VDW )=1428.340 E(ELEC)=-22085.783 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=18.778 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.485 grad(E)=0.579 E(BOND)=557.894 E(ANGL)=217.887 | | E(DIHE)=2217.784 E(IMPR)=68.807 E(VDW )=1428.178 E(ELEC)=-22085.473 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=18.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.942 grad(E)=0.501 E(BOND)=557.954 E(ANGL)=218.361 | | E(DIHE)=2217.666 E(IMPR)=68.643 E(VDW )=1428.865 E(ELEC)=-22086.850 | | E(HARM)=0.000 E(CDIH)=6.662 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.942 grad(E)=0.511 E(BOND)=557.957 E(ANGL)=218.371 | | E(DIHE)=2217.664 E(IMPR)=68.646 E(VDW )=1428.879 E(ELEC)=-22086.878 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=18.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17570.409 grad(E)=0.370 E(BOND)=557.950 E(ANGL)=218.484 | | E(DIHE)=2217.597 E(IMPR)=68.402 E(VDW )=1429.404 E(ELEC)=-22087.646 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=18.737 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17570.461 grad(E)=0.485 E(BOND)=557.987 E(ANGL)=218.563 | | E(DIHE)=2217.568 E(IMPR)=68.378 E(VDW )=1429.649 E(ELEC)=-22087.998 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=18.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17570.891 grad(E)=0.556 E(BOND)=558.017 E(ANGL)=218.496 | | E(DIHE)=2217.445 E(IMPR)=68.323 E(VDW )=1430.309 E(ELEC)=-22088.844 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=18.712 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17570.893 grad(E)=0.516 E(BOND)=558.008 E(ANGL)=218.496 | | E(DIHE)=2217.454 E(IMPR)=68.307 E(VDW )=1430.263 E(ELEC)=-22088.785 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=18.713 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17571.372 grad(E)=0.417 E(BOND)=558.176 E(ANGL)=218.497 | | E(DIHE)=2217.345 E(IMPR)=68.225 E(VDW )=1430.847 E(ELEC)=-22089.805 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=18.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17571.378 grad(E)=0.463 E(BOND)=558.209 E(ANGL)=218.505 | | E(DIHE)=2217.332 E(IMPR)=68.244 E(VDW )=1430.919 E(ELEC)=-22089.929 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=18.703 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17571.857 grad(E)=0.428 E(BOND)=558.563 E(ANGL)=218.685 | | E(DIHE)=2217.240 E(IMPR)=68.233 E(VDW )=1431.432 E(ELEC)=-22091.343 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=18.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17571.884 grad(E)=0.537 E(BOND)=558.700 E(ANGL)=218.760 | | E(DIHE)=2217.213 E(IMPR)=68.285 E(VDW )=1431.586 E(ELEC)=-22091.762 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=18.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.157 grad(E)=0.725 E(BOND)=559.238 E(ANGL)=218.982 | | E(DIHE)=2217.059 E(IMPR)=68.538 E(VDW )=1432.315 E(ELEC)=-22093.624 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=18.674 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17572.230 grad(E)=0.471 E(BOND)=559.040 E(ANGL)=218.894 | | E(DIHE)=2217.106 E(IMPR)=68.351 E(VDW )=1432.083 E(ELEC)=-22093.039 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=18.679 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.646 grad(E)=0.333 E(BOND)=558.958 E(ANGL)=218.841 | | E(DIHE)=2217.047 E(IMPR)=68.298 E(VDW )=1432.510 E(ELEC)=-22093.636 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=18.679 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.800 grad(E)=0.473 E(BOND)=558.969 E(ANGL)=218.847 | | E(DIHE)=2216.984 E(IMPR)=68.356 E(VDW )=1432.981 E(ELEC)=-22094.281 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=18.679 | | 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= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-17572.946 grad(E)=1.035 E(BOND)=558.555 E(ANGL)=218.642 | | E(DIHE)=2216.916 E(IMPR)=68.809 E(VDW )=1433.930 E(ELEC)=-22095.142 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=18.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0002 ----------------------- | Etotal =-17573.127 grad(E)=0.558 E(BOND)=558.696 E(ANGL)=218.706 | | E(DIHE)=2216.944 E(IMPR)=68.439 E(VDW )=1433.522 E(ELEC)=-22094.776 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=18.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-17573.559 grad(E)=0.349 E(BOND)=558.489 E(ANGL)=218.549 | | E(DIHE)=2216.929 E(IMPR)=68.426 E(VDW )=1434.093 E(ELEC)=-22095.381 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=18.698 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17573.608 grad(E)=0.437 E(BOND)=558.437 E(ANGL)=218.503 | | E(DIHE)=2216.924 E(IMPR)=68.494 E(VDW )=1434.365 E(ELEC)=-22095.663 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=18.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17573.987 grad(E)=0.390 E(BOND)=558.579 E(ANGL)=218.432 | | E(DIHE)=2216.900 E(IMPR)=68.505 E(VDW )=1434.872 E(ELEC)=-22096.605 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=18.707 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17574.018 grad(E)=0.511 E(BOND)=558.658 E(ANGL)=218.422 | | E(DIHE)=2216.893 E(IMPR)=68.573 E(VDW )=1435.065 E(ELEC)=-22096.960 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=18.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.395 grad(E)=0.514 E(BOND)=558.933 E(ANGL)=218.384 | | E(DIHE)=2216.789 E(IMPR)=68.671 E(VDW )=1435.779 E(ELEC)=-22098.283 | | E(HARM)=0.000 E(CDIH)=6.614 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.397 grad(E)=0.475 E(BOND)=558.906 E(ANGL)=218.383 | | E(DIHE)=2216.797 E(IMPR)=68.645 E(VDW )=1435.726 E(ELEC)=-22098.186 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=18.717 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.788 grad(E)=0.369 E(BOND)=558.894 E(ANGL)=218.302 | | E(DIHE)=2216.778 E(IMPR)=68.597 E(VDW )=1436.311 E(ELEC)=-22099.000 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=18.730 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17574.805 grad(E)=0.447 E(BOND)=558.912 E(ANGL)=218.294 | | E(DIHE)=2216.776 E(IMPR)=68.630 E(VDW )=1436.463 E(ELEC)=-22099.209 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=18.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17575.186 grad(E)=0.439 E(BOND)=558.681 E(ANGL)=218.083 | | E(DIHE)=2216.886 E(IMPR)=68.514 E(VDW )=1437.070 E(ELEC)=-22099.770 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=18.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17575.187 grad(E)=0.460 E(BOND)=558.674 E(ANGL)=218.075 | | E(DIHE)=2216.892 E(IMPR)=68.519 E(VDW )=1437.100 E(ELEC)=-22099.797 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=18.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17575.525 grad(E)=0.485 E(BOND)=558.659 E(ANGL)=218.042 | | E(DIHE)=2217.016 E(IMPR)=68.334 E(VDW )=1437.704 E(ELEC)=-22100.674 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=18.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17575.530 grad(E)=0.433 E(BOND)=558.652 E(ANGL)=218.041 | | E(DIHE)=2217.002 E(IMPR)=68.329 E(VDW )=1437.640 E(ELEC)=-22100.583 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=18.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.921 grad(E)=0.340 E(BOND)=558.857 E(ANGL)=218.249 | | E(DIHE)=2216.929 E(IMPR)=68.275 E(VDW )=1438.102 E(ELEC)=-22101.754 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=18.783 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17575.957 grad(E)=0.444 E(BOND)=558.976 E(ANGL)=218.357 | | E(DIHE)=2216.902 E(IMPR)=68.310 E(VDW )=1438.292 E(ELEC)=-22102.229 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=18.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17576.116 grad(E)=0.839 E(BOND)=559.269 E(ANGL)=218.511 | | E(DIHE)=2216.835 E(IMPR)=68.692 E(VDW )=1438.964 E(ELEC)=-22103.815 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=18.794 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-17576.219 grad(E)=0.487 E(BOND)=559.132 E(ANGL)=218.436 | | E(DIHE)=2216.860 E(IMPR)=68.425 E(VDW )=1438.703 E(ELEC)=-22103.205 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=18.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.563 grad(E)=0.299 E(BOND)=559.206 E(ANGL)=218.396 | | E(DIHE)=2216.862 E(IMPR)=68.478 E(VDW )=1439.080 E(ELEC)=-22103.990 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=18.789 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17576.600 grad(E)=0.372 E(BOND)=559.275 E(ANGL)=218.399 | | E(DIHE)=2216.864 E(IMPR)=68.558 E(VDW )=1439.251 E(ELEC)=-22104.343 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=18.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.913 grad(E)=0.323 E(BOND)=559.225 E(ANGL)=218.261 | | E(DIHE)=2216.842 E(IMPR)=68.562 E(VDW )=1439.476 E(ELEC)=-22104.664 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=18.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.977 grad(E)=0.482 E(BOND)=559.235 E(ANGL)=218.193 | | E(DIHE)=2216.828 E(IMPR)=68.640 E(VDW )=1439.635 E(ELEC)=-22104.887 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=18.764 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.222 grad(E)=0.593 E(BOND)=559.400 E(ANGL)=218.100 | | E(DIHE)=2216.779 E(IMPR)=68.755 E(VDW )=1439.981 E(ELEC)=-22105.606 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=18.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17577.256 grad(E)=0.422 E(BOND)=559.341 E(ANGL)=218.113 | | E(DIHE)=2216.791 E(IMPR)=68.658 E(VDW )=1439.891 E(ELEC)=-22105.421 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=18.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.567 grad(E)=0.290 E(BOND)=559.534 E(ANGL)=218.205 | | E(DIHE)=2216.758 E(IMPR)=68.662 E(VDW )=1440.053 E(ELEC)=-22106.133 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=18.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17577.650 grad(E)=0.396 E(BOND)=559.752 E(ANGL)=218.318 | | E(DIHE)=2216.732 E(IMPR)=68.747 E(VDW )=1440.195 E(ELEC)=-22106.737 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=18.731 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17577.959 grad(E)=0.472 E(BOND)=559.983 E(ANGL)=218.727 | | E(DIHE)=2216.686 E(IMPR)=68.718 E(VDW )=1440.429 E(ELEC)=-22107.818 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=18.722 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17577.963 grad(E)=0.424 E(BOND)=559.952 E(ANGL)=218.681 | | E(DIHE)=2216.690 E(IMPR)=68.700 E(VDW )=1440.405 E(ELEC)=-22107.710 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=18.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17578.250 grad(E)=0.448 E(BOND)=559.854 E(ANGL)=218.775 | | E(DIHE)=2216.668 E(IMPR)=68.678 E(VDW )=1440.635 E(ELEC)=-22108.186 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=18.721 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17578.252 grad(E)=0.414 E(BOND)=559.856 E(ANGL)=218.764 | | E(DIHE)=2216.669 E(IMPR)=68.666 E(VDW )=1440.618 E(ELEC)=-22108.151 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=18.721 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17578.542 grad(E)=0.414 E(BOND)=559.608 E(ANGL)=218.486 | | E(DIHE)=2216.663 E(IMPR)=68.803 E(VDW )=1440.856 E(ELEC)=-22108.315 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=18.729 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17578.543 grad(E)=0.439 E(BOND)=559.596 E(ANGL)=218.471 | | E(DIHE)=2216.663 E(IMPR)=68.822 E(VDW )=1440.871 E(ELEC)=-22108.325 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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 13 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB1 R= 3.659 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.109 E(NOE)= 0.590 ========== spectrum 1 restraint 24 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.479 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.149 E(NOE)= 1.115 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.096 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.146 E(NOE)= 1.066 ========== spectrum 1 restraint 102 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.639 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.119 E(NOE)= 0.702 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.495 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.195 E(NOE)= 1.901 ========== spectrum 1 restraint 224 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE2 R= 6.925 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.105 E(NOE)= 0.546 ========== spectrum 1 restraint 436 ========== set-i-atoms 55 LYS HN set-j-atoms 61 VAL HG21 61 VAL HG22 61 VAL HG23 R= 5.390 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.100 E(NOE)= 0.500 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.517 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.167 E(NOE)= 1.393 ========== spectrum 1 restraint 578 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.463 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 609 ========== set-i-atoms 55 LYS HN set-j-atoms 55 LYS HB2 R= 3.806 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.106 E(NOE)= 0.567 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.408 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.178 E(NOE)= 1.579 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.068 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 707 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.435 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.185 E(NOE)= 1.704 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 13 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 13 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.170140E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 ======================================== 33 PRO C 34 ALA N 34 ALA CA 34 ALA C Dihedral= -154.864 Energy= 0.010 C= 1.000 Equil= -123.000 Delta= 5.864 Range= 26.000 Exponent= 2 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 1 RMS deviation= 0.869 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.869371 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.277 1.329 -0.052 0.678 250.000 ( 89 N | 89 CA ) 1.405 1.458 -0.053 0.700 250.000 ( 89 C | 90 N ) 1.279 1.329 -0.050 0.628 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186622E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 106.048 111.140 -5.092 1.974 250.000 ( 21 CB | 21 OG | 21 HG ) 103.413 109.497 -6.084 0.564 50.000 ( 35 N | 35 CA | 35 C ) 106.442 111.908 -5.466 2.275 250.000 ( 35 C | 36 N | 36 HN ) 124.582 119.249 5.334 0.433 50.000 ( 40 N | 40 CA | 40 C ) 105.659 111.140 -5.481 2.287 250.000 ( 55 CA | 55 CB | 55 HB2 ) 104.091 109.283 -5.192 0.411 50.000 ( 56 CD | 56 CE | 56 HE2 ) 115.834 108.724 7.110 0.770 50.000 ( 61 N | 61 CA | 61 C ) 105.906 111.140 -5.233 2.086 250.000 ( 63 N | 63 CA | 63 C ) 105.244 111.140 -5.896 2.647 250.000 ( 64 C | 65 N | 65 HN ) 112.936 119.249 -6.313 0.607 50.000 ( 71 HB | 71 CB | 71 CG1 ) 100.948 108.128 -7.180 0.785 50.000 ( 77 C | 78 N | 78 HN ) 113.691 119.249 -5.558 0.470 50.000 ( 88 N | 88 CA | 88 C ) 105.634 111.140 -5.505 2.308 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.586 120.002 -5.415 0.447 50.000 ( 89 HN | 89 N | 89 CA ) 113.432 119.237 -5.805 0.513 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.051 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05126 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 168.456 180.000 11.544 4.060 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.169 180.000 -6.831 1.421 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 169.434 180.000 10.566 3.401 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -172.736 180.000 -7.264 1.607 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.776 180.000 -5.224 0.831 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.965 180.000 5.035 0.772 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.962 180.000 7.038 1.509 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 167.090 180.000 12.910 5.077 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 172.956 180.000 7.044 1.512 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.443 180.000 5.557 0.941 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.589 180.000 -6.411 1.252 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 171.592 180.000 8.408 2.153 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.577 180.000 -5.423 0.896 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.981 180.000 -5.019 0.767 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) -173.978 180.000 -6.022 1.105 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 173.614 180.000 6.386 1.242 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 174.956 180.000 5.044 0.775 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -173.857 180.000 -6.143 1.149 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.762 180.000 -6.238 1.186 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.702 180.000 5.298 0.855 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.378 180.000 5.622 0.963 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.199 180.000 5.801 1.025 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.417 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41719 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 22.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3138 atoms have been selected out of 4815 SELRPN: 3138 atoms have been selected out of 4815 SELRPN: 3138 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4815 SELRPN: 1677 atoms have been selected out of 4815 SELRPN: 1677 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 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 4815 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9414 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17756.280 grad(E)=2.657 E(BOND)=559.596 E(ANGL)=106.723 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1440.871 E(ELEC)=-22108.325 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4884 ----------------------- | Etotal =7890.304 grad(E)=117.617 E(BOND)=11823.824 E(ANGL)=13819.421 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=2137.152 E(ELEC)=-22134.949 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-17756.378 grad(E)=2.661 E(BOND)=559.669 E(ANGL)=106.901 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1440.734 E(ELEC)=-22108.537 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17756.532 grad(E)=2.658 E(BOND)=559.614 E(ANGL)=106.798 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1440.553 E(ELEC)=-22108.353 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-17756.609 grad(E)=2.664 E(BOND)=559.613 E(ANGL)=106.708 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1440.315 E(ELEC)=-22108.100 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17756.989 grad(E)=2.660 E(BOND)=559.595 E(ANGL)=106.689 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1439.768 E(ELEC)=-22107.896 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-17757.258 grad(E)=2.664 E(BOND)=559.843 E(ANGL)=106.698 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1438.865 E(ELEC)=-22107.519 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-17757.414 grad(E)=2.699 E(BOND)=560.184 E(ANGL)=107.392 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.952 E(ELEC)=-22107.797 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 9 ------ stepsize= -0.0008 ----------------------- | Etotal =-17757.623 grad(E)=2.668 E(BOND)=559.889 E(ANGL)=106.993 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1438.316 E(ELEC)=-22107.677 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-17757.479 grad(E)=2.693 E(BOND)=559.264 E(ANGL)=106.578 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.853 E(ELEC)=-22106.030 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17757.776 grad(E)=2.658 E(BOND)=559.550 E(ANGL)=106.693 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1438.114 E(ELEC)=-22106.988 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-17757.834 grad(E)=2.657 E(BOND)=559.497 E(ANGL)=106.692 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1438.094 E(ELEC)=-22106.972 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 13 ------ stepsize= 0.0029 ----------------------- | Etotal =-17758.246 grad(E)=2.659 E(BOND)=559.090 E(ANGL)=106.688 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.938 E(ELEC)=-22106.817 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 14 ------ stepsize= 0.0044 ----------------------- | Etotal =-17758.486 grad(E)=2.673 E(BOND)=558.719 E(ANGL)=106.724 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.774 E(ELEC)=-22106.559 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-17758.559 grad(E)=2.714 E(BOND)=559.660 E(ANGL)=107.605 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.592 E(ELEC)=-22108.271 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 16 ------ stepsize= -0.0005 ----------------------- | Etotal =-17758.861 grad(E)=2.667 E(BOND)=559.082 E(ANGL)=107.029 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.643 E(ELEC)=-22107.470 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-17759.004 grad(E)=2.662 E(BOND)=559.319 E(ANGL)=106.656 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.536 E(ELEC)=-22107.370 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 18 ------ stepsize= -0.0002 ----------------------- | Etotal =-17759.039 grad(E)=2.657 E(BOND)=559.201 E(ANGL)=106.741 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.565 E(ELEC)=-22107.401 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-17759.100 grad(E)=2.657 E(BOND)=559.378 E(ANGL)=106.721 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1437.478 E(ELEC)=-22107.533 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 20 ------ stepsize= 0.0033 ----------------------- | Etotal =-17759.435 grad(E)=2.662 E(BOND)=561.130 E(ANGL)=106.580 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1436.722 E(ELEC)=-22108.722 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 21 ------ stepsize= 0.0012 ----------------------- | Etotal =-17759.461 grad(E)=2.667 E(BOND)=561.838 E(ANGL)=106.545 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1436.457 E(ELEC)=-22109.156 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 22 ------ stepsize= 0.0009 ----------------------- | Etotal =-17759.620 grad(E)=2.701 E(BOND)=562.604 E(ANGL)=106.856 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1435.278 E(ELEC)=-22109.214 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-17759.721 grad(E)=2.671 E(BOND)=562.270 E(ANGL)=106.626 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1435.719 E(ELEC)=-22109.191 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-17760.134 grad(E)=2.662 E(BOND)=561.262 E(ANGL)=106.634 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1434.914 E(ELEC)=-22107.799 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-17760.354 grad(E)=2.661 E(BOND)=560.061 E(ANGL)=106.712 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1433.812 E(ELEC)=-22105.794 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 26 ------ stepsize= 0.0010 ----------------------- | Etotal =-17760.451 grad(E)=2.665 E(BOND)=558.774 E(ANGL)=106.582 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1433.073 E(ELEC)=-22103.736 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 27 ------ stepsize= -0.0004 ----------------------- | Etotal =-17760.494 grad(E)=2.659 E(BOND)=559.174 E(ANGL)=106.614 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1433.333 E(ELEC)=-22104.470 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-17760.596 grad(E)=2.661 E(BOND)=559.121 E(ANGL)=106.872 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1433.081 E(ELEC)=-22104.526 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17760.600 grad(E)=2.663 E(BOND)=559.117 E(ANGL)=106.943 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1433.024 E(ELEC)=-22104.538 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-17760.786 grad(E)=2.661 E(BOND)=558.858 E(ANGL)=106.941 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1432.779 E(ELEC)=-22104.220 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 31 ------ stepsize= 0.0012 ----------------------- | Etotal =-17761.067 grad(E)=2.676 E(BOND)=558.150 E(ANGL)=107.064 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1431.988 E(ELEC)=-22103.124 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17761.596 grad(E)=2.658 E(BOND)=557.866 E(ANGL)=106.833 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1431.157 E(ELEC)=-22102.307 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17761.605 grad(E)=2.658 E(BOND)=557.869 E(ANGL)=106.812 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1431.045 E(ELEC)=-22102.185 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-17761.693 grad(E)=2.659 E(BOND)=559.060 E(ANGL)=106.817 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1430.987 E(ELEC)=-22103.411 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-17761.708 grad(E)=2.662 E(BOND)=559.792 E(ANGL)=106.839 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1430.953 E(ELEC)=-22104.146 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-17761.857 grad(E)=2.659 E(BOND)=561.347 E(ANGL)=106.554 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1430.813 E(ELEC)=-22105.425 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17761.893 grad(E)=2.661 E(BOND)=562.633 E(ANGL)=106.363 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1430.704 E(ELEC)=-22106.448 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-17762.156 grad(E)=2.659 E(BOND)=562.774 E(ANGL)=106.348 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1430.432 E(ELEC)=-22106.566 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 39 ------ stepsize= 0.0014 ----------------------- | Etotal =-17762.363 grad(E)=2.666 E(BOND)=563.294 E(ANGL)=106.349 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1429.931 E(ELEC)=-22106.791 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0012 ----------------------- | Etotal =-17762.616 grad(E)=2.679 E(BOND)=559.363 E(ANGL)=106.932 | | E(DIHE)=2216.663 E(IMPR)=2.833 E(VDW )=1429.194 E(ELEC)=-22102.960 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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 | ------------------------------------------------------------------------------- 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 4815 X-PLOR> vector do (refx=x) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14445 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 672818 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 =-19535.946 grad(E)=2.405 E(BOND)=559.363 E(ANGL)=106.932 | | E(DIHE)=443.333 E(IMPR)=2.833 E(VDW )=1429.194 E(ELEC)=-22102.960 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=18.729 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19544.955 grad(E)=1.985 E(BOND)=555.669 E(ANGL)=107.745 | | E(DIHE)=443.456 E(IMPR)=2.946 E(VDW )=1427.497 E(ELEC)=-22106.210 | | E(HARM)=0.011 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=18.604 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19561.349 grad(E)=2.340 E(BOND)=551.588 E(ANGL)=116.544 | | E(DIHE)=444.022 E(IMPR)=3.545 E(VDW )=1420.952 E(ELEC)=-22119.327 | | E(HARM)=0.287 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=18.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19583.775 grad(E)=1.979 E(BOND)=544.492 E(ANGL)=131.391 | | E(DIHE)=444.376 E(IMPR)=5.088 E(VDW )=1414.170 E(ELEC)=-22143.175 | | E(HARM)=1.237 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=15.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19583.893 grad(E)=1.831 E(BOND)=543.918 E(ANGL)=129.956 | | E(DIHE)=444.347 E(IMPR)=4.961 E(VDW )=1414.590 E(ELEC)=-22141.564 | | E(HARM)=1.147 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=15.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19603.534 grad(E)=1.490 E(BOND)=541.024 E(ANGL)=134.317 | | E(DIHE)=444.761 E(IMPR)=6.521 E(VDW )=1406.184 E(ELEC)=-22154.785 | | E(HARM)=2.082 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=14.004 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-19608.413 grad(E)=2.233 E(BOND)=544.475 E(ANGL)=141.083 | | E(DIHE)=445.162 E(IMPR)=8.136 E(VDW )=1400.008 E(ELEC)=-22165.471 | | E(HARM)=3.193 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=12.778 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-19624.449 grad(E)=2.235 E(BOND)=547.553 E(ANGL)=155.266 | | E(DIHE)=446.061 E(IMPR)=13.187 E(VDW )=1385.189 E(ELEC)=-22192.339 | | E(HARM)=6.910 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=10.812 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-19626.710 grad(E)=1.579 E(BOND)=543.012 E(ANGL)=149.962 | | E(DIHE)=445.797 E(IMPR)=11.700 E(VDW )=1388.742 E(ELEC)=-22185.369 | | E(HARM)=5.757 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=11.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19639.047 grad(E)=1.219 E(BOND)=542.499 E(ANGL)=148.001 | | E(DIHE)=446.066 E(IMPR)=13.618 E(VDW )=1384.313 E(ELEC)=-22193.725 | | E(HARM)=7.088 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=10.758 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-19640.851 grad(E)=1.661 E(BOND)=545.144 E(ANGL)=148.373 | | E(DIHE)=446.230 E(IMPR)=14.788 E(VDW )=1382.020 E(ELEC)=-22198.385 | | E(HARM)=7.957 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=10.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19649.615 grad(E)=1.901 E(BOND)=549.061 E(ANGL)=149.018 | | E(DIHE)=447.096 E(IMPR)=18.255 E(VDW )=1377.364 E(ELEC)=-22213.690 | | E(HARM)=10.736 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=9.985 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19651.099 grad(E)=1.312 E(BOND)=545.704 E(ANGL)=147.630 | | E(DIHE)=446.848 E(IMPR)=17.239 E(VDW )=1378.544 E(ELEC)=-22209.451 | | E(HARM)=9.882 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=10.113 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19660.128 grad(E)=1.053 E(BOND)=543.512 E(ANGL)=147.089 | | E(DIHE)=447.107 E(IMPR)=18.456 E(VDW )=1378.330 E(ELEC)=-22217.746 | | E(HARM)=11.133 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=10.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19662.080 grad(E)=1.511 E(BOND)=544.679 E(ANGL)=147.980 | | E(DIHE)=447.312 E(IMPR)=19.398 E(VDW )=1378.308 E(ELEC)=-22223.764 | | E(HARM)=12.167 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=9.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19671.194 grad(E)=1.416 E(BOND)=540.717 E(ANGL)=148.614 | | E(DIHE)=447.766 E(IMPR)=21.448 E(VDW )=1379.812 E(ELEC)=-22236.717 | | E(HARM)=14.946 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=10.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19671.468 grad(E)=1.191 E(BOND)=540.221 E(ANGL)=148.152 | | E(DIHE)=447.694 E(IMPR)=21.130 E(VDW )=1379.549 E(ELEC)=-22234.823 | | E(HARM)=14.498 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=10.050 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19679.568 grad(E)=0.927 E(BOND)=538.665 E(ANGL)=147.618 | | E(DIHE)=447.904 E(IMPR)=22.016 E(VDW )=1380.091 E(ELEC)=-22243.856 | | E(HARM)=16.076 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=9.856 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19681.123 grad(E)=1.314 E(BOND)=540.030 E(ANGL)=148.206 | | E(DIHE)=448.061 E(IMPR)=22.660 E(VDW )=1380.573 E(ELEC)=-22249.918 | | E(HARM)=17.257 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=9.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19686.958 grad(E)=1.709 E(BOND)=541.504 E(ANGL)=150.282 | | E(DIHE)=448.454 E(IMPR)=24.132 E(VDW )=1380.016 E(ELEC)=-22264.301 | | E(HARM)=20.502 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=9.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-19688.040 grad(E)=1.169 E(BOND)=539.232 E(ANGL)=149.060 | | E(DIHE)=448.335 E(IMPR)=23.689 E(VDW )=1380.112 E(ELEC)=-22260.218 | | E(HARM)=19.514 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=9.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19695.560 grad(E)=0.899 E(BOND)=537.619 E(ANGL)=151.089 | | E(DIHE)=448.649 E(IMPR)=24.403 E(VDW )=1377.594 E(ELEC)=-22267.986 | | E(HARM)=21.507 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=9.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-19696.773 grad(E)=1.251 E(BOND)=538.419 E(ANGL)=153.226 | | E(DIHE)=448.843 E(IMPR)=24.869 E(VDW )=1376.211 E(ELEC)=-22272.592 | | E(HARM)=22.807 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=9.193 | | 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= 0.0008 ----------------------- | Etotal =-19703.740 grad(E)=1.407 E(BOND)=538.689 E(ANGL)=157.817 | | E(DIHE)=449.523 E(IMPR)=26.059 E(VDW )=1371.386 E(ELEC)=-22284.278 | | E(HARM)=26.442 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=8.705 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19704.036 grad(E)=1.153 E(BOND)=537.738 E(ANGL)=156.683 | | E(DIHE)=449.404 E(IMPR)=25.842 E(VDW )=1372.150 E(ELEC)=-22282.312 | | E(HARM)=25.785 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=8.777 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19710.391 grad(E)=1.033 E(BOND)=535.999 E(ANGL)=159.351 | | E(DIHE)=449.967 E(IMPR)=26.890 E(VDW )=1368.444 E(ELEC)=-22290.032 | | E(HARM)=28.668 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=8.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19710.398 grad(E)=1.067 E(BOND)=536.071 E(ANGL)=159.494 | | E(DIHE)=449.987 E(IMPR)=26.928 E(VDW )=1368.325 E(ELEC)=-22290.293 | | E(HARM)=28.772 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=8.513 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19715.784 grad(E)=0.916 E(BOND)=534.281 E(ANGL)=162.995 | | E(DIHE)=450.521 E(IMPR)=27.946 E(VDW )=1365.903 E(ELEC)=-22299.264 | | E(HARM)=31.582 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=8.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19715.784 grad(E)=0.909 E(BOND)=534.270 E(ANGL)=162.963 | | E(DIHE)=450.517 E(IMPR)=27.939 E(VDW )=1365.918 E(ELEC)=-22299.203 | | E(HARM)=31.562 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=8.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19719.747 grad(E)=0.923 E(BOND)=534.641 E(ANGL)=164.678 | | E(DIHE)=450.914 E(IMPR)=28.735 E(VDW )=1364.812 E(ELEC)=-22306.924 | | E(HARM)=33.553 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19719.748 grad(E)=0.936 E(BOND)=534.684 E(ANGL)=164.718 | | E(DIHE)=450.920 E(IMPR)=28.747 E(VDW )=1364.797 E(ELEC)=-22307.037 | | E(HARM)=33.583 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=8.043 | | 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 672901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19723.897 grad(E)=0.784 E(BOND)=535.338 E(ANGL)=166.646 | | E(DIHE)=451.417 E(IMPR)=29.572 E(VDW )=1363.881 E(ELEC)=-22316.221 | | E(HARM)=35.745 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=7.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19723.905 grad(E)=0.818 E(BOND)=535.472 E(ANGL)=166.786 | | E(DIHE)=451.441 E(IMPR)=29.613 E(VDW )=1363.844 E(ELEC)=-22316.648 | | E(HARM)=35.851 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=7.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19727.201 grad(E)=0.834 E(BOND)=535.439 E(ANGL)=167.985 | | E(DIHE)=451.867 E(IMPR)=30.438 E(VDW )=1363.476 E(ELEC)=-22323.486 | | E(HARM)=37.631 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=7.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19727.218 grad(E)=0.893 E(BOND)=535.585 E(ANGL)=168.136 | | E(DIHE)=451.901 E(IMPR)=30.505 E(VDW )=1363.453 E(ELEC)=-22324.018 | | E(HARM)=37.776 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=7.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19730.583 grad(E)=0.751 E(BOND)=535.061 E(ANGL)=169.420 | | E(DIHE)=452.394 E(IMPR)=31.629 E(VDW )=1362.959 E(ELEC)=-22331.421 | | E(HARM)=39.818 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=7.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-19730.584 grad(E)=0.758 E(BOND)=535.075 E(ANGL)=169.442 | | E(DIHE)=452.399 E(IMPR)=31.642 E(VDW )=1362.955 E(ELEC)=-22331.499 | | E(HARM)=39.841 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=7.389 | | 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= 0.0006 ----------------------- | Etotal =-19732.977 grad(E)=0.748 E(BOND)=534.784 E(ANGL)=170.343 | | E(DIHE)=452.786 E(IMPR)=32.511 E(VDW )=1362.153 E(ELEC)=-22335.929 | | E(HARM)=41.355 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=7.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-19732.988 grad(E)=0.788 E(BOND)=534.853 E(ANGL)=170.443 | | E(DIHE)=452.815 E(IMPR)=32.575 E(VDW )=1362.099 E(ELEC)=-22336.248 | | E(HARM)=41.469 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19735.468 grad(E)=0.689 E(BOND)=533.677 E(ANGL)=171.138 | | E(DIHE)=453.201 E(IMPR)=33.642 E(VDW )=1361.229 E(ELEC)=-22340.360 | | E(HARM)=43.055 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=7.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14445 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19778.523 grad(E)=0.699 E(BOND)=533.677 E(ANGL)=171.138 | | E(DIHE)=453.201 E(IMPR)=33.642 E(VDW )=1361.229 E(ELEC)=-22340.360 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=7.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-19772.083 grad(E)=2.510 E(BOND)=544.027 E(ANGL)=169.819 | | E(DIHE)=453.066 E(IMPR)=33.779 E(VDW )=1360.262 E(ELEC)=-22342.958 | | E(HARM)=0.100 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=7.111 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-19780.043 grad(E)=0.592 E(BOND)=534.146 E(ANGL)=170.176 | | E(DIHE)=453.156 E(IMPR)=33.676 E(VDW )=1360.916 E(ELEC)=-22341.148 | | E(HARM)=0.009 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=7.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19781.537 grad(E)=0.421 E(BOND)=534.479 E(ANGL)=169.045 | | E(DIHE)=453.169 E(IMPR)=33.827 E(VDW )=1360.604 E(ELEC)=-22342.018 | | E(HARM)=0.035 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=7.297 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-19781.746 grad(E)=0.569 E(BOND)=534.912 E(ANGL)=168.591 | | E(DIHE)=453.178 E(IMPR)=33.912 E(VDW )=1360.445 E(ELEC)=-22342.481 | | E(HARM)=0.057 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=7.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19783.821 grad(E)=0.515 E(BOND)=535.288 E(ANGL)=168.274 | | E(DIHE)=453.251 E(IMPR)=34.286 E(VDW )=1359.656 E(ELEC)=-22344.278 | | E(HARM)=0.150 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=7.524 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-19784.134 grad(E)=0.711 E(BOND)=535.841 E(ANGL)=168.318 | | E(DIHE)=453.292 E(IMPR)=34.500 E(VDW )=1359.254 E(ELEC)=-22345.244 | | E(HARM)=0.227 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=7.632 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19786.774 grad(E)=0.655 E(BOND)=535.401 E(ANGL)=169.786 | | E(DIHE)=453.525 E(IMPR)=35.250 E(VDW )=1358.325 E(ELEC)=-22349.521 | | E(HARM)=0.545 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=7.936 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19786.807 grad(E)=0.736 E(BOND)=535.544 E(ANGL)=170.032 | | E(DIHE)=453.556 E(IMPR)=35.349 E(VDW )=1358.218 E(ELEC)=-22350.058 | | E(HARM)=0.597 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=7.977 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19789.986 grad(E)=0.629 E(BOND)=534.143 E(ANGL)=172.801 | | E(DIHE)=453.805 E(IMPR)=36.527 E(VDW )=1357.294 E(ELEC)=-22355.729 | | E(HARM)=1.223 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=8.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-19790.106 grad(E)=0.753 E(BOND)=534.184 E(ANGL)=173.593 | | E(DIHE)=453.866 E(IMPR)=36.816 E(VDW )=1357.100 E(ELEC)=-22357.059 | | E(HARM)=1.410 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=8.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-19792.467 grad(E)=0.984 E(BOND)=533.779 E(ANGL)=176.857 | | E(DIHE)=454.323 E(IMPR)=38.446 E(VDW )=1355.731 E(ELEC)=-22365.064 | | E(HARM)=2.635 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=8.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19792.699 grad(E)=0.730 E(BOND)=533.477 E(ANGL)=175.965 | | E(DIHE)=454.217 E(IMPR)=38.064 E(VDW )=1356.020 E(ELEC)=-22363.243 | | E(HARM)=2.317 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=8.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19795.777 grad(E)=0.575 E(BOND)=533.905 E(ANGL)=177.315 | | E(DIHE)=454.461 E(IMPR)=39.279 E(VDW )=1354.794 E(ELEC)=-22369.028 | | E(HARM)=3.364 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=8.200 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19796.058 grad(E)=0.754 E(BOND)=534.561 E(ANGL)=178.129 | | E(DIHE)=454.563 E(IMPR)=39.786 E(VDW )=1354.331 E(ELEC)=-22371.380 | | E(HARM)=3.858 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=8.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-19798.453 grad(E)=0.938 E(BOND)=535.567 E(ANGL)=180.705 | | E(DIHE)=455.005 E(IMPR)=41.528 E(VDW )=1352.961 E(ELEC)=-22379.780 | | E(HARM)=5.765 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=7.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19798.667 grad(E)=0.708 E(BOND)=534.880 E(ANGL)=179.961 | | E(DIHE)=454.904 E(IMPR)=41.131 E(VDW )=1353.245 E(ELEC)=-22377.904 | | E(HARM)=5.299 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=8.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19801.606 grad(E)=0.623 E(BOND)=534.579 E(ANGL)=181.601 | | E(DIHE)=455.274 E(IMPR)=42.301 E(VDW )=1352.022 E(ELEC)=-22383.737 | | E(HARM)=6.729 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=7.842 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-19801.865 grad(E)=0.825 E(BOND)=534.999 E(ANGL)=182.482 | | E(DIHE)=455.425 E(IMPR)=42.781 E(VDW )=1351.565 E(ELEC)=-22386.064 | | E(HARM)=7.362 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=7.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-19805.075 grad(E)=0.697 E(BOND)=534.591 E(ANGL)=184.357 | | E(DIHE)=456.015 E(IMPR)=44.359 E(VDW )=1350.321 E(ELEC)=-22393.842 | | E(HARM)=9.779 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-19805.075 grad(E)=0.694 E(BOND)=534.587 E(ANGL)=184.348 | | E(DIHE)=456.013 E(IMPR)=44.353 E(VDW )=1350.325 E(ELEC)=-22393.815 | | E(HARM)=9.770 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19807.355 grad(E)=0.619 E(BOND)=534.642 E(ANGL)=185.201 | | E(DIHE)=456.368 E(IMPR)=45.169 E(VDW )=1349.409 E(ELEC)=-22398.701 | | E(HARM)=11.582 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=7.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-19807.356 grad(E)=0.630 E(BOND)=534.665 E(ANGL)=185.225 | | E(DIHE)=456.374 E(IMPR)=45.183 E(VDW )=1349.395 E(ELEC)=-22398.786 | | E(HARM)=11.615 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=7.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19809.100 grad(E)=0.651 E(BOND)=534.832 E(ANGL)=185.971 | | E(DIHE)=456.720 E(IMPR)=45.632 E(VDW )=1348.652 E(ELEC)=-22402.833 | | E(HARM)=13.119 E(CDIH)=1.603 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19809.108 grad(E)=0.609 E(BOND)=534.744 E(ANGL)=185.896 | | E(DIHE)=456.698 E(IMPR)=45.602 E(VDW )=1348.697 E(ELEC)=-22402.574 | | E(HARM)=13.018 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=7.209 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19811.236 grad(E)=0.474 E(BOND)=534.844 E(ANGL)=186.343 | | E(DIHE)=456.962 E(IMPR)=45.760 E(VDW )=1348.037 E(ELEC)=-22405.994 | | E(HARM)=14.239 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-19811.454 grad(E)=0.619 E(BOND)=535.257 E(ANGL)=186.758 | | E(DIHE)=457.080 E(IMPR)=45.842 E(VDW )=1347.772 E(ELEC)=-22407.489 | | E(HARM)=14.807 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=7.011 | | 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= 28 ------ stepsize= 0.0009 ----------------------- | Etotal =-19812.544 grad(E)=0.833 E(BOND)=535.521 E(ANGL)=187.749 | | E(DIHE)=457.370 E(IMPR)=45.889 E(VDW )=1346.713 E(ELEC)=-22411.067 | | E(HARM)=16.548 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0003 ----------------------- | Etotal =-19812.993 grad(E)=0.493 E(BOND)=534.935 E(ANGL)=187.208 | | E(DIHE)=457.267 E(IMPR)=45.860 E(VDW )=1347.062 E(ELEC)=-22409.816 | | E(HARM)=15.915 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19814.180 grad(E)=0.411 E(BOND)=534.485 E(ANGL)=187.463 | | E(DIHE)=457.391 E(IMPR)=45.750 E(VDW )=1346.583 E(ELEC)=-22410.924 | | E(HARM)=16.488 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=7.025 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-19814.257 grad(E)=0.517 E(BOND)=534.531 E(ANGL)=187.623 | | E(DIHE)=457.432 E(IMPR)=45.720 E(VDW )=1346.434 E(ELEC)=-22411.287 | | E(HARM)=16.684 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-19815.471 grad(E)=0.466 E(BOND)=533.755 E(ANGL)=187.900 | | E(DIHE)=457.582 E(IMPR)=45.553 E(VDW )=1345.994 E(ELEC)=-22412.227 | | E(HARM)=17.323 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19815.473 grad(E)=0.450 E(BOND)=533.756 E(ANGL)=187.878 | | E(DIHE)=457.576 E(IMPR)=45.558 E(VDW )=1346.009 E(ELEC)=-22412.192 | | E(HARM)=17.299 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19816.467 grad(E)=0.448 E(BOND)=533.440 E(ANGL)=187.454 | | E(DIHE)=457.711 E(IMPR)=45.502 E(VDW )=1345.813 E(ELEC)=-22412.762 | | E(HARM)=17.590 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=7.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19816.476 grad(E)=0.489 E(BOND)=533.462 E(ANGL)=187.433 | | E(DIHE)=457.725 E(IMPR)=45.498 E(VDW )=1345.796 E(ELEC)=-22412.820 | | E(HARM)=17.623 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=7.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19817.534 grad(E)=0.388 E(BOND)=533.729 E(ANGL)=186.891 | | E(DIHE)=457.887 E(IMPR)=45.591 E(VDW )=1345.839 E(ELEC)=-22414.179 | | E(HARM)=17.865 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=7.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-19817.537 grad(E)=0.407 E(BOND)=533.776 E(ANGL)=186.874 | | E(DIHE)=457.896 E(IMPR)=45.597 E(VDW )=1345.843 E(ELEC)=-22414.255 | | E(HARM)=17.880 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19818.357 grad(E)=0.387 E(BOND)=534.205 E(ANGL)=186.037 | | E(DIHE)=458.036 E(IMPR)=45.786 E(VDW )=1345.877 E(ELEC)=-22415.207 | | E(HARM)=17.965 E(CDIH)=1.582 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19818.381 grad(E)=0.450 E(BOND)=534.371 E(ANGL)=185.903 | | E(DIHE)=458.064 E(IMPR)=45.826 E(VDW )=1345.888 E(ELEC)=-22415.398 | | E(HARM)=17.986 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=7.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19819.237 grad(E)=0.397 E(BOND)=534.806 E(ANGL)=185.261 | | E(DIHE)=458.224 E(IMPR)=46.194 E(VDW )=1346.026 E(ELEC)=-22416.688 | | E(HARM)=17.999 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4815 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85707 -0.36870 -13.64437 velocity [A/ps] : -0.00665 -0.00930 -0.00915 ang. mom. [amu A/ps] : 38709.86612 112025.88138 6957.37027 kin. ener. [Kcal/mol] : 0.06166 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85707 -0.36870 -13.64437 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18442.232 E(kin)=1395.004 temperature=97.196 | | Etotal =-19837.236 grad(E)=0.460 E(BOND)=534.806 E(ANGL)=185.261 | | E(DIHE)=458.224 E(IMPR)=46.194 E(VDW )=1346.026 E(ELEC)=-22416.688 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16690.074 E(kin)=1169.015 temperature=81.450 | | Etotal =-17859.089 grad(E)=16.689 E(BOND)=1024.018 E(ANGL)=576.572 | | E(DIHE)=472.458 E(IMPR)=79.973 E(VDW )=1362.076 E(ELEC)=-21740.608 | | E(HARM)=353.140 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=9.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17425.247 E(kin)=1148.813 temperature=80.043 | | Etotal =-18574.060 grad(E)=12.939 E(BOND)=812.173 E(ANGL)=443.021 | | E(DIHE)=464.678 E(IMPR)=64.539 E(VDW )=1385.555 E(ELEC)=-22049.862 | | E(HARM)=292.175 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=10.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=554.244 E(kin)=141.904 temperature=9.887 | | Etotal =483.053 grad(E)=2.552 E(BOND)=82.146 E(ANGL)=90.513 | | E(DIHE)=4.059 E(IMPR)=9.172 E(VDW )=46.355 E(ELEC)=258.134 | | E(HARM)=121.263 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=1.136 | | 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 672784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16971.536 E(kin)=1449.964 temperature=101.025 | | Etotal =-18421.500 grad(E)=15.533 E(BOND)=817.020 E(ANGL)=534.843 | | E(DIHE)=475.551 E(IMPR)=73.848 E(VDW )=1396.422 E(ELEC)=-22052.447 | | E(HARM)=320.025 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=8.755 | | 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)=-16766.722 E(kin)=1492.799 temperature=104.010 | | Etotal =-18259.522 grad(E)=14.811 E(BOND)=872.270 E(ANGL)=518.145 | | E(DIHE)=476.716 E(IMPR)=82.242 E(VDW )=1369.296 E(ELEC)=-21940.910 | | E(HARM)=348.457 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=9.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.914 E(kin)=126.674 temperature=8.826 | | Etotal =189.445 grad(E)=1.912 E(BOND)=77.396 E(ANGL)=66.839 | | E(DIHE)=2.368 E(IMPR)=4.948 E(VDW )=19.324 E(ELEC)=116.134 | | E(HARM)=22.208 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=0.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17095.985 E(kin)=1320.806 temperature=92.026 | | Etotal =-18416.791 grad(E)=13.875 E(BOND)=842.221 E(ANGL)=480.583 | | E(DIHE)=470.697 E(IMPR)=73.391 E(VDW )=1377.425 E(ELEC)=-21995.386 | | E(HARM)=320.316 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=9.957 | | 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 100 steps ----------------------- | E(kin)+E(total)=520.169 E(kin)=218.342 temperature=15.213 | | Etotal =399.185 grad(E)=2.442 E(BOND)=85.276 E(ANGL)=87.982 | | E(DIHE)=6.875 E(IMPR)=11.518 E(VDW )=36.431 E(ELEC)=207.431 | | E(HARM)=91.601 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=0.915 | | 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 673038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16909.843 E(kin)=1460.548 temperature=101.763 | | Etotal =-18370.391 grad(E)=13.936 E(BOND)=865.037 E(ANGL)=461.718 | | E(DIHE)=476.913 E(IMPR)=70.010 E(VDW )=1407.784 E(ELEC)=-21992.405 | | E(HARM)=324.657 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=11.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16946.521 E(kin)=1425.111 temperature=99.294 | | Etotal =-18371.632 grad(E)=14.338 E(BOND)=868.035 E(ANGL)=490.522 | | E(DIHE)=478.739 E(IMPR)=68.083 E(VDW )=1409.833 E(ELEC)=-22031.244 | | E(HARM)=330.541 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=10.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.144 E(kin)=87.431 temperature=6.092 | | Etotal =88.098 grad(E)=1.373 E(BOND)=62.921 E(ANGL)=41.841 | | E(DIHE)=1.498 E(IMPR)=1.827 E(VDW )=6.342 E(ELEC)=23.006 | | E(HARM)=12.379 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=1.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17046.163 E(kin)=1355.575 temperature=94.449 | | Etotal =-18401.738 grad(E)=14.029 E(BOND)=850.826 E(ANGL)=483.896 | | E(DIHE)=473.378 E(IMPR)=71.621 E(VDW )=1388.228 E(ELEC)=-22007.339 | | E(HARM)=323.724 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=10.027 | | 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 150 steps ----------------------- | E(kin)+E(total)=430.850 E(kin)=191.697 temperature=13.356 | | Etotal =330.564 grad(E)=2.156 E(BOND)=79.472 E(ANGL)=75.935 | | E(DIHE)=6.829 E(IMPR)=9.788 E(VDW )=33.639 E(ELEC)=170.726 | | E(HARM)=75.287 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=0.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16948.333 E(kin)=1439.185 temperature=100.274 | | Etotal =-18387.517 grad(E)=14.163 E(BOND)=840.135 E(ANGL)=482.747 | | E(DIHE)=472.993 E(IMPR)=69.941 E(VDW )=1374.852 E(ELEC)=-21982.081 | | E(HARM)=339.993 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=10.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16922.179 E(kin)=1442.936 temperature=100.536 | | Etotal =-18365.115 grad(E)=14.393 E(BOND)=848.994 E(ANGL)=489.700 | | E(DIHE)=474.770 E(IMPR)=71.232 E(VDW )=1392.167 E(ELEC)=-21989.969 | | E(HARM)=333.797 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=10.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.329 E(kin)=59.778 temperature=4.165 | | Etotal =57.507 grad(E)=0.758 E(BOND)=48.411 E(ANGL)=23.350 | | E(DIHE)=1.262 E(IMPR)=1.006 E(VDW )=10.298 E(ELEC)=24.489 | | E(HARM)=7.106 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=0.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17015.167 E(kin)=1377.415 temperature=95.970 | | Etotal =-18392.582 grad(E)=14.120 E(BOND)=850.368 E(ANGL)=485.347 | | E(DIHE)=473.726 E(IMPR)=71.524 E(VDW )=1389.213 E(ELEC)=-22002.996 | | E(HARM)=326.242 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=10.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=377.020 E(kin)=172.873 temperature=12.045 | | Etotal =288.154 grad(E)=1.912 E(BOND)=72.961 E(ANGL)=66.837 | | E(DIHE)=5.978 E(IMPR)=8.493 E(VDW )=29.633 E(ELEC)=148.550 | | E(HARM)=65.443 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=0.956 | | 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] : 27.85803 -0.37084 -13.64567 velocity [A/ps] : 0.01356 -0.03052 -0.01913 ang. mom. [amu A/ps] : 46169.37369 -16188.92842 60908.00560 kin. ener. [Kcal/mol] : 0.42614 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85803 -0.37084 -13.64567 velocity [A/ps] : 0.00219 -0.02730 -0.03389 ang. mom. [amu A/ps] :-178427.63042 -68082.27191 56245.83452 kin. ener. [Kcal/mol] : 0.54622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85803 -0.37084 -13.64567 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15907.591 E(kin)=2819.919 temperature=196.476 | | Etotal =-18727.510 grad(E)=13.771 E(BOND)=840.135 E(ANGL)=482.747 | | E(DIHE)=472.993 E(IMPR)=69.941 E(VDW )=1374.852 E(ELEC)=-21982.081 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=10.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13755.618 E(kin)=2669.980 temperature=186.029 | | Etotal =-16425.597 grad(E)=22.520 E(BOND)=1454.402 E(ANGL)=869.666 | | E(DIHE)=478.104 E(IMPR)=96.689 E(VDW )=1381.347 E(ELEC)=-21380.700 | | E(HARM)=656.920 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=12.422 | | 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)=-14612.888 E(kin)=2517.332 temperature=175.393 | | Etotal =-17130.221 grad(E)=20.007 E(BOND)=1205.416 E(ANGL)=752.682 | | E(DIHE)=475.431 E(IMPR)=80.381 E(VDW )=1399.676 E(ELEC)=-21634.895 | | E(HARM)=573.583 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=11.765 | | 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)=700.729 E(kin)=190.906 temperature=13.301 | | Etotal =589.328 grad(E)=1.813 E(BOND)=106.852 E(ANGL)=93.302 | | E(DIHE)=1.815 E(IMPR)=7.596 E(VDW )=46.495 E(ELEC)=254.830 | | E(HARM)=225.070 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=1.659 | | 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 672339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13940.707 E(kin)=2962.039 temperature=206.378 | | Etotal =-16902.746 grad(E)=22.060 E(BOND)=1249.989 E(ANGL)=855.153 | | E(DIHE)=490.521 E(IMPR)=92.597 E(VDW )=1446.349 E(ELEC)=-21698.704 | | E(HARM)=642.860 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=12.895 | | 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)=-13787.782 E(kin)=2910.399 temperature=202.780 | | Etotal =-16698.181 grad(E)=21.620 E(BOND)=1310.160 E(ANGL)=841.712 | | E(DIHE)=483.092 E(IMPR)=95.718 E(VDW )=1420.483 E(ELEC)=-21518.362 | | E(HARM)=649.006 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=13.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.188 E(kin)=106.068 temperature=7.390 | | Etotal =145.541 grad(E)=1.182 E(BOND)=79.386 E(ANGL)=61.387 | | E(DIHE)=3.175 E(IMPR)=1.987 E(VDW )=44.979 E(ELEC)=133.738 | | E(HARM)=7.144 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=1.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14200.335 E(kin)=2713.866 temperature=189.087 | | Etotal =-16914.201 grad(E)=20.814 E(BOND)=1257.788 E(ANGL)=797.197 | | E(DIHE)=479.261 E(IMPR)=88.049 E(VDW )=1410.080 E(ELEC)=-21576.628 | | E(HARM)=611.294 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=12.611 | | 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 100 steps ----------------------- | E(kin)+E(total)=647.370 E(kin)=249.946 temperature=17.415 | | Etotal =480.530 grad(E)=1.730 E(BOND)=107.716 E(ANGL)=90.655 | | E(DIHE)=4.621 E(IMPR)=9.468 E(VDW )=46.912 E(ELEC)=211.677 | | E(HARM)=163.633 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=1.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13859.521 E(kin)=2788.588 temperature=194.293 | | Etotal =-16648.110 grad(E)=21.794 E(BOND)=1329.601 E(ANGL)=838.078 | | E(DIHE)=488.371 E(IMPR)=92.227 E(VDW )=1440.111 E(ELEC)=-21486.054 | | E(HARM)=634.399 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=11.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13950.255 E(kin)=2851.531 temperature=198.679 | | Etotal =-16801.786 grad(E)=21.304 E(BOND)=1293.504 E(ANGL)=829.485 | | E(DIHE)=488.538 E(IMPR)=88.808 E(VDW )=1408.955 E(ELEC)=-21580.115 | | E(HARM)=650.908 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=12.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.209 E(kin)=86.916 temperature=6.056 | | Etotal =103.105 grad(E)=1.054 E(BOND)=76.559 E(ANGL)=48.487 | | E(DIHE)=1.779 E(IMPR)=2.540 E(VDW )=26.735 E(ELEC)=54.317 | | E(HARM)=8.206 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=1.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14116.975 E(kin)=2759.754 temperature=192.284 | | Etotal =-16876.729 grad(E)=20.977 E(BOND)=1269.693 E(ANGL)=807.960 | | E(DIHE)=482.354 E(IMPR)=88.302 E(VDW )=1409.705 E(ELEC)=-21577.790 | | E(HARM)=624.499 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=12.535 | | 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)=542.111 E(kin)=219.951 temperature=15.325 | | Etotal =400.364 grad(E)=1.555 E(BOND)=99.862 E(ANGL)=80.587 | | E(DIHE)=5.867 E(IMPR)=7.876 E(VDW )=41.300 E(ELEC)=175.663 | | E(HARM)=134.988 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=1.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13998.578 E(kin)=3111.221 temperature=216.772 | | Etotal =-17109.799 grad(E)=19.460 E(BOND)=1152.985 E(ANGL)=742.367 | | E(DIHE)=480.155 E(IMPR)=83.628 E(VDW )=1419.734 E(ELEC)=-21605.776 | | E(HARM)=594.246 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=14.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13874.679 E(kin)=2901.980 temperature=202.193 | | Etotal =-16776.658 grad(E)=21.376 E(BOND)=1290.837 E(ANGL)=825.274 | | E(DIHE)=485.214 E(IMPR)=89.394 E(VDW )=1441.265 E(ELEC)=-21569.569 | | E(HARM)=642.444 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=12.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.874 E(kin)=82.633 temperature=5.757 | | Etotal =108.257 grad(E)=0.928 E(BOND)=70.881 E(ANGL)=43.010 | | E(DIHE)=2.235 E(IMPR)=2.265 E(VDW )=23.044 E(ELEC)=73.832 | | E(HARM)=16.369 E(CDIH)=1.506 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 200 steps ----------------------------- | E(kin)+E(total)=-14056.401 E(kin)=2795.310 temperature=194.761 | | Etotal =-16851.711 grad(E)=21.077 E(BOND)=1274.979 E(ANGL)=812.288 | | E(DIHE)=483.069 E(IMPR)=88.575 E(VDW )=1417.595 E(ELEC)=-21575.735 | | E(HARM)=628.985 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=12.606 | | 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 200 steps ----------------------- | E(kin)+E(total)=481.585 E(kin)=204.410 temperature=14.242 | | Etotal =353.590 grad(E)=1.435 E(BOND)=93.910 E(ANGL)=73.412 | | E(DIHE)=5.347 E(IMPR)=6.931 E(VDW )=39.984 E(ELEC)=156.584 | | E(HARM)=117.446 E(CDIH)=1.541 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86021 -0.37176 -13.64410 velocity [A/ps] : -0.00893 -0.01692 0.02000 ang. mom. [amu A/ps] : -25248.83705 21543.84857 -37638.53462 kin. ener. [Kcal/mol] : 0.22038 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86021 -0.37176 -13.64410 velocity [A/ps] : 0.02640 0.03148 0.01678 ang. mom. [amu A/ps] :-137702.85988 -52233.44176 14362.47938 kin. ener. [Kcal/mol] : 0.56660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86021 -0.37176 -13.64410 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13397.937 E(kin)=4306.108 temperature=300.025 | | Etotal =-17704.045 grad(E)=18.982 E(BOND)=1152.985 E(ANGL)=742.367 | | E(DIHE)=480.155 E(IMPR)=83.628 E(VDW )=1419.734 E(ELEC)=-21605.776 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=14.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10651.911 E(kin)=4044.985 temperature=281.832 | | Etotal =-14696.896 grad(E)=27.837 E(BOND)=1877.756 E(ANGL)=1196.555 | | E(DIHE)=494.330 E(IMPR)=107.195 E(VDW )=1378.396 E(ELEC)=-20811.183 | | E(HARM)=1042.869 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=11.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11793.537 E(kin)=3852.648 temperature=268.431 | | Etotal =-15646.185 grad(E)=25.099 E(BOND)=1597.937 E(ANGL)=1063.621 | | E(DIHE)=485.405 E(IMPR)=94.852 E(VDW )=1427.231 E(ELEC)=-21181.271 | | E(HARM)=843.896 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=14.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=909.157 E(kin)=222.639 temperature=15.512 | | Etotal =790.687 grad(E)=1.837 E(BOND)=132.537 E(ANGL)=113.527 | | E(DIHE)=3.850 E(IMPR)=7.594 E(VDW )=86.592 E(ELEC)=321.905 | | E(HARM)=345.562 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=2.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10883.794 E(kin)=4317.719 temperature=300.834 | | Etotal =-15201.513 grad(E)=27.470 E(BOND)=1731.617 E(ANGL)=1238.875 | | E(DIHE)=509.451 E(IMPR)=115.941 E(VDW )=1445.001 E(ELEC)=-21212.337 | | E(HARM)=947.246 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=17.234 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10660.673 E(kin)=4352.353 temperature=303.247 | | Etotal =-15013.026 grad(E)=26.917 E(BOND)=1755.987 E(ANGL)=1190.453 | | E(DIHE)=501.251 E(IMPR)=108.508 E(VDW )=1421.581 E(ELEC)=-20990.220 | | E(HARM)=973.913 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=16.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.779 E(kin)=120.911 temperature=8.424 | | Etotal =185.395 grad(E)=1.038 E(BOND)=90.274 E(ANGL)=66.586 | | E(DIHE)=4.258 E(IMPR)=3.402 E(VDW )=24.436 E(ELEC)=132.762 | | E(HARM)=20.855 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.199 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11227.105 E(kin)=4102.501 temperature=285.839 | | Etotal =-15329.606 grad(E)=26.008 E(BOND)=1676.962 E(ANGL)=1127.037 | | E(DIHE)=493.328 E(IMPR)=101.680 E(VDW )=1424.406 E(ELEC)=-21085.746 | | E(HARM)=908.905 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=15.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=860.648 E(kin)=307.441 temperature=21.421 | | Etotal =655.745 grad(E)=1.747 E(BOND)=138.213 E(ANGL)=112.617 | | E(DIHE)=8.902 E(IMPR)=9.013 E(VDW )=63.684 E(ELEC)=264.101 | | E(HARM)=253.279 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=3.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10842.502 E(kin)=4258.684 temperature=296.721 | | Etotal =-15101.187 grad(E)=26.779 E(BOND)=1758.026 E(ANGL)=1176.212 | | E(DIHE)=500.724 E(IMPR)=109.464 E(VDW )=1425.835 E(ELEC)=-21042.811 | | E(HARM)=948.936 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=15.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10906.868 E(kin)=4295.809 temperature=299.308 | | Etotal =-15202.677 grad(E)=26.509 E(BOND)=1734.497 E(ANGL)=1151.639 | | E(DIHE)=505.321 E(IMPR)=106.532 E(VDW )=1452.942 E(ELEC)=-21143.579 | | E(HARM)=964.969 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=16.497 | | 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)=37.876 E(kin)=85.495 temperature=5.957 | | Etotal =95.942 grad(E)=0.859 E(BOND)=74.418 E(ANGL)=51.764 | | E(DIHE)=3.006 E(IMPR)=4.538 E(VDW )=22.465 E(ELEC)=62.085 | | E(HARM)=31.692 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=0.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11120.359 E(kin)=4166.937 temperature=290.329 | | Etotal =-15287.296 grad(E)=26.175 E(BOND)=1696.140 E(ANGL)=1135.238 | | E(DIHE)=497.326 E(IMPR)=103.297 E(VDW )=1433.918 E(ELEC)=-21105.024 | | E(HARM)=927.593 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=16.096 | | 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 150 steps ----------------------- | E(kin)+E(total)=719.081 E(kin)=271.577 temperature=18.922 | | Etotal =541.586 grad(E)=1.529 E(BOND)=123.761 E(ANGL)=97.379 | | E(DIHE)=9.370 E(IMPR)=8.140 E(VDW )=55.253 E(ELEC)=220.290 | | E(HARM)=209.285 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10963.942 E(kin)=4540.540 temperature=316.359 | | Etotal =-15504.482 grad(E)=24.879 E(BOND)=1554.543 E(ANGL)=1067.620 | | E(DIHE)=495.516 E(IMPR)=100.348 E(VDW )=1460.680 E(ELEC)=-21117.321 | | E(HARM)=911.298 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=14.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10886.394 E(kin)=4332.597 temperature=301.871 | | Etotal =-15218.991 grad(E)=26.502 E(BOND)=1727.532 E(ANGL)=1148.606 | | E(DIHE)=500.338 E(IMPR)=104.947 E(VDW )=1450.071 E(ELEC)=-21110.407 | | E(HARM)=935.505 E(CDIH)=8.505 E(NCS )=0.000 E(NOE )=15.912 | | 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)=34.252 E(kin)=73.135 temperature=5.096 | | Etotal =85.717 grad(E)=0.759 E(BOND)=77.497 E(ANGL)=42.979 | | E(DIHE)=2.392 E(IMPR)=3.628 E(VDW )=22.092 E(ELEC)=68.528 | | E(HARM)=21.952 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=1.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11061.868 E(kin)=4208.352 temperature=293.214 | | Etotal =-15270.220 grad(E)=26.257 E(BOND)=1703.988 E(ANGL)=1138.580 | | E(DIHE)=498.079 E(IMPR)=103.710 E(VDW )=1437.956 E(ELEC)=-21106.369 | | E(HARM)=929.571 E(CDIH)=8.216 E(NCS )=0.000 E(NOE )=16.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=631.162 E(kin)=248.593 temperature=17.321 | | Etotal =471.909 grad(E)=1.385 E(BOND)=114.777 E(ANGL)=87.220 | | E(DIHE)=8.306 E(IMPR)=7.314 E(VDW )=49.605 E(ELEC)=193.843 | | E(HARM)=181.610 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=2.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86097 -0.37613 -13.64245 velocity [A/ps] : 0.01532 0.04396 0.00666 ang. mom. [amu A/ps] :-172759.22731 -84868.27687-219219.26927 kin. ener. [Kcal/mol] : 0.63621 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86097 -0.37613 -13.64245 velocity [A/ps] : 0.02830 0.05349 -0.02915 ang. mom. [amu A/ps] : -64237.88547 -13321.28781 108660.42839 kin. ener. [Kcal/mol] : 1.29791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86097 -0.37613 -13.64245 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10723.935 E(kin)=5691.845 temperature=396.576 | | Etotal =-16415.780 grad(E)=24.313 E(BOND)=1554.543 E(ANGL)=1067.620 | | E(DIHE)=495.516 E(IMPR)=100.348 E(VDW )=1460.680 E(ELEC)=-21117.321 | | E(HARM)=0.000 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=14.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7580.299 E(kin)=5519.519 temperature=384.569 | | Etotal =-13099.818 grad(E)=31.901 E(BOND)=2309.935 E(ANGL)=1548.893 | | E(DIHE)=514.559 E(IMPR)=138.413 E(VDW )=1324.410 E(ELEC)=-20301.782 | | E(HARM)=1338.422 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=16.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8899.803 E(kin)=5223.339 temperature=363.933 | | Etotal =-14123.142 grad(E)=29.655 E(BOND)=2034.848 E(ANGL)=1394.068 | | E(DIHE)=502.014 E(IMPR)=116.206 E(VDW )=1430.421 E(ELEC)=-20698.230 | | E(HARM)=1070.999 E(CDIH)=9.129 E(NCS )=0.000 E(NOE )=17.403 | | 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)=1027.219 E(kin)=241.790 temperature=16.847 | | Etotal =893.148 grad(E)=1.659 E(BOND)=153.148 E(ANGL)=127.322 | | E(DIHE)=4.688 E(IMPR)=9.982 E(VDW )=107.129 E(ELEC)=328.134 | | E(HARM)=445.035 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7722.435 E(kin)=5736.690 temperature=399.700 | | Etotal =-13459.125 grad(E)=32.021 E(BOND)=2273.434 E(ANGL)=1573.849 | | E(DIHE)=517.986 E(IMPR)=135.851 E(VDW )=1507.027 E(ELEC)=-20712.032 | | E(HARM)=1214.277 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=22.105 | | 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)=-7539.587 E(kin)=5770.461 temperature=402.053 | | Etotal =-13310.048 grad(E)=31.618 E(BOND)=2228.076 E(ANGL)=1536.000 | | E(DIHE)=516.577 E(IMPR)=140.540 E(VDW )=1412.600 E(ELEC)=-20433.137 | | E(HARM)=1257.721 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=19.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.347 E(kin)=120.035 temperature=8.363 | | Etotal =166.905 grad(E)=0.718 E(BOND)=117.605 E(ANGL)=56.474 | | E(DIHE)=3.494 E(IMPR)=6.949 E(VDW )=54.745 E(ELEC)=151.499 | | E(HARM)=44.739 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8219.695 E(kin)=5496.900 temperature=382.993 | | Etotal =-13716.595 grad(E)=30.636 E(BOND)=2131.462 E(ANGL)=1465.034 | | E(DIHE)=509.296 E(IMPR)=128.373 E(VDW )=1421.510 E(ELEC)=-20565.684 | | E(HARM)=1164.360 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=18.389 | | 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)=997.583 E(kin)=333.573 temperature=23.241 | | Etotal =760.306 grad(E)=1.612 E(BOND)=167.263 E(ANGL)=121.393 | | E(DIHE)=8.373 E(IMPR)=14.899 E(VDW )=85.535 E(ELEC)=287.890 | | E(HARM)=329.765 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=4.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7746.606 E(kin)=5636.691 temperature=392.733 | | Etotal =-13383.298 grad(E)=31.739 E(BOND)=2158.026 E(ANGL)=1545.405 | | E(DIHE)=502.253 E(IMPR)=130.978 E(VDW )=1456.554 E(ELEC)=-20498.304 | | E(HARM)=1288.894 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=22.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7781.054 E(kin)=5742.432 temperature=400.100 | | Etotal =-13523.486 grad(E)=31.264 E(BOND)=2180.335 E(ANGL)=1505.749 | | E(DIHE)=505.061 E(IMPR)=124.300 E(VDW )=1455.043 E(ELEC)=-20590.030 | | E(HARM)=1263.919 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=21.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.699 E(kin)=87.979 temperature=6.130 | | Etotal =88.062 grad(E)=0.662 E(BOND)=97.399 E(ANGL)=49.900 | | E(DIHE)=5.094 E(IMPR)=4.336 E(VDW )=28.456 E(ELEC)=80.256 | | E(HARM)=22.382 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=3.151 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8073.481 E(kin)=5578.744 temperature=388.695 | | Etotal =-13652.225 grad(E)=30.846 E(BOND)=2147.753 E(ANGL)=1478.606 | | E(DIHE)=507.884 E(IMPR)=127.015 E(VDW )=1432.688 E(ELEC)=-20573.799 | | E(HARM)=1197.546 E(CDIH)=10.516 E(NCS )=0.000 E(NOE )=19.565 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=840.512 E(kin)=300.263 temperature=20.921 | | Etotal =629.483 grad(E)=1.402 E(BOND)=149.480 E(ANGL)=104.988 | | E(DIHE)=7.706 E(IMPR)=12.568 E(VDW )=73.466 E(ELEC)=239.859 | | E(HARM)=273.617 E(CDIH)=3.218 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 671745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7855.857 E(kin)=5939.960 temperature=413.863 | | Etotal =-13795.817 grad(E)=30.048 E(BOND)=2100.762 E(ANGL)=1435.153 | | E(DIHE)=504.124 E(IMPR)=120.506 E(VDW )=1459.073 E(ELEC)=-20611.184 | | E(HARM)=1161.181 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=23.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7757.188 E(kin)=5765.382 temperature=401.699 | | Etotal =-13522.570 grad(E)=31.279 E(BOND)=2189.455 E(ANGL)=1522.044 | | E(DIHE)=502.720 E(IMPR)=130.226 E(VDW )=1459.031 E(ELEC)=-20592.394 | | E(HARM)=1234.412 E(CDIH)=11.080 E(NCS )=0.000 E(NOE )=20.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.525 E(kin)=62.058 temperature=4.324 | | Etotal =86.334 grad(E)=0.465 E(BOND)=111.860 E(ANGL)=47.103 | | E(DIHE)=2.852 E(IMPR)=3.831 E(VDW )=17.362 E(ELEC)=85.148 | | E(HARM)=44.032 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=2.633 | | 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)=-7994.408 E(kin)=5625.404 temperature=391.946 | | Etotal =-13619.811 grad(E)=30.954 E(BOND)=2158.179 E(ANGL)=1489.465 | | E(DIHE)=506.593 E(IMPR)=127.818 E(VDW )=1439.274 E(ELEC)=-20578.448 | | E(HARM)=1206.763 E(CDIH)=10.657 E(NCS )=0.000 E(NOE )=19.888 | | 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)=740.983 E(kin)=274.066 temperature=19.095 | | Etotal =549.729 grad(E)=1.250 E(BOND)=142.170 E(ANGL)=95.788 | | E(DIHE)=7.181 E(IMPR)=11.138 E(VDW )=65.218 E(ELEC)=212.195 | | E(HARM)=238.515 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=3.884 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.85983 -0.37613 -13.63721 velocity [A/ps] : 0.04231 0.00205 0.02239 ang. mom. [amu A/ps] : 142569.16630 -78269.29081 43189.60453 kin. ener. [Kcal/mol] : 0.66056 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1895 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.85983 -0.37613 -13.63721 velocity [A/ps] : 0.06449 -0.03248 0.03595 ang. mom. [amu A/ps] : 88158.18642 200238.46758-135320.47164 kin. ener. [Kcal/mol] : 1.87209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.85983 -0.37613 -13.63721 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7510.927 E(kin)=7446.072 temperature=518.800 | | Etotal =-14956.998 grad(E)=29.435 E(BOND)=2100.762 E(ANGL)=1435.153 | | E(DIHE)=504.124 E(IMPR)=120.506 E(VDW )=1459.073 E(ELEC)=-20611.184 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=23.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4471.468 E(kin)=6985.301 temperature=486.696 | | Etotal =-11456.769 grad(E)=35.866 E(BOND)=2803.802 E(ANGL)=1920.534 | | E(DIHE)=509.467 E(IMPR)=135.952 E(VDW )=1285.053 E(ELEC)=-19845.600 | | E(HARM)=1699.416 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=19.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5874.195 E(kin)=6669.700 temperature=464.707 | | Etotal =-12543.894 grad(E)=33.689 E(BOND)=2490.276 E(ANGL)=1757.905 | | E(DIHE)=508.795 E(IMPR)=126.367 E(VDW )=1411.642 E(ELEC)=-20222.453 | | E(HARM)=1344.844 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=26.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1059.955 E(kin)=260.780 temperature=18.170 | | Etotal =998.665 grad(E)=1.461 E(BOND)=171.214 E(ANGL)=112.197 | | E(DIHE)=6.880 E(IMPR)=7.570 E(VDW )=98.003 E(ELEC)=316.853 | | E(HARM)=567.674 E(CDIH)=3.295 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 | ------------------------------------------------------------------------------- NBONDS: found 669260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4591.334 E(kin)=7246.476 temperature=504.893 | | Etotal =-11837.809 grad(E)=35.622 E(BOND)=2716.623 E(ANGL)=1892.998 | | E(DIHE)=522.980 E(IMPR)=133.830 E(VDW )=1443.710 E(ELEC)=-20097.735 | | E(HARM)=1510.962 E(CDIH)=16.852 E(NCS )=0.000 E(NOE )=21.971 | | 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)=-4407.766 E(kin)=7203.034 temperature=501.867 | | Etotal =-11610.800 grad(E)=35.515 E(BOND)=2682.087 E(ANGL)=1894.609 | | E(DIHE)=520.657 E(IMPR)=135.046 E(VDW )=1348.931 E(ELEC)=-19786.835 | | E(HARM)=1551.820 E(CDIH)=13.400 E(NCS )=0.000 E(NOE )=29.484 | | 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)=92.501 E(kin)=106.931 temperature=7.450 | | Etotal =155.433 grad(E)=0.487 E(BOND)=85.364 E(ANGL)=50.367 | | E(DIHE)=4.307 E(IMPR)=3.450 E(VDW )=62.581 E(ELEC)=149.351 | | E(HARM)=63.608 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5140.980 E(kin)=6936.367 temperature=483.287 | | Etotal =-12077.347 grad(E)=34.602 E(BOND)=2586.182 E(ANGL)=1826.257 | | E(DIHE)=514.726 E(IMPR)=130.706 E(VDW )=1380.287 E(ELEC)=-20004.644 | | E(HARM)=1448.332 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=27.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1050.540 E(kin)=332.914 temperature=23.196 | | Etotal =853.470 grad(E)=1.421 E(BOND)=165.827 E(ANGL)=110.610 | | E(DIHE)=8.254 E(IMPR)=7.310 E(VDW )=87.998 E(ELEC)=329.836 | | E(HARM)=416.965 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=4.440 | | 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 671110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4593.054 E(kin)=7115.676 temperature=495.780 | | Etotal =-11708.730 grad(E)=35.375 E(BOND)=2645.120 E(ANGL)=1932.123 | | E(DIHE)=537.881 E(IMPR)=138.760 E(VDW )=1438.799 E(ELEC)=-19923.335 | | E(HARM)=1487.363 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=20.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4656.971 E(kin)=7172.715 temperature=499.754 | | Etotal =-11829.686 grad(E)=35.098 E(BOND)=2641.169 E(ANGL)=1858.848 | | E(DIHE)=529.273 E(IMPR)=129.214 E(VDW )=1411.814 E(ELEC)=-19972.952 | | E(HARM)=1539.009 E(CDIH)=13.641 E(NCS )=0.000 E(NOE )=20.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.459 E(kin)=75.579 temperature=5.266 | | Etotal =85.476 grad(E)=0.448 E(BOND)=81.447 E(ANGL)=63.602 | | E(DIHE)=3.739 E(IMPR)=7.544 E(VDW )=28.674 E(ELEC)=54.895 | | E(HARM)=32.057 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=4.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4979.644 E(kin)=7015.150 temperature=488.776 | | Etotal =-11994.794 grad(E)=34.768 E(BOND)=2604.511 E(ANGL)=1837.121 | | E(DIHE)=519.575 E(IMPR)=130.209 E(VDW )=1390.796 E(ELEC)=-19994.080 | | E(HARM)=1478.557 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=25.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=887.928 E(kin)=296.994 temperature=20.693 | | Etotal =708.289 grad(E)=1.212 E(BOND)=145.655 E(ANGL)=98.696 | | E(DIHE)=9.854 E(IMPR)=7.422 E(VDW )=75.215 E(ELEC)=271.580 | | E(HARM)=343.622 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=5.797 | | 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 671657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4696.490 E(kin)=7369.969 temperature=513.498 | | Etotal =-12066.460 grad(E)=34.142 E(BOND)=2466.820 E(ANGL)=1880.085 | | E(DIHE)=522.490 E(IMPR)=137.621 E(VDW )=1464.355 E(ELEC)=-20072.977 | | E(HARM)=1491.292 E(CDIH)=16.155 E(NCS )=0.000 E(NOE )=27.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4635.285 E(kin)=7199.240 temperature=501.602 | | Etotal =-11834.525 grad(E)=35.054 E(BOND)=2633.957 E(ANGL)=1894.618 | | E(DIHE)=526.497 E(IMPR)=138.019 E(VDW )=1429.911 E(ELEC)=-20020.474 | | E(HARM)=1525.928 E(CDIH)=14.311 E(NCS )=0.000 E(NOE )=22.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.920 E(kin)=76.231 temperature=5.311 | | Etotal =80.995 grad(E)=0.462 E(BOND)=78.748 E(ANGL)=45.965 | | E(DIHE)=3.828 E(IMPR)=3.101 E(VDW )=17.403 E(ELEC)=72.197 | | E(HARM)=45.161 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=4.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4893.554 E(kin)=7061.172 temperature=491.983 | | Etotal =-11954.726 grad(E)=34.839 E(BOND)=2611.872 E(ANGL)=1851.495 | | E(DIHE)=521.305 E(IMPR)=132.161 E(VDW )=1400.574 E(ELEC)=-20000.678 | | E(HARM)=1490.400 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=24.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=783.399 E(kin)=271.958 temperature=18.948 | | Etotal =618.637 grad(E)=1.082 E(BOND)=132.757 E(ANGL)=91.944 | | E(DIHE)=9.245 E(IMPR)=7.427 E(VDW )=67.865 E(ELEC)=238.223 | | E(HARM)=299.145 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=5.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.00998 -0.03116 -0.07357 ang. mom. [amu A/ps] : -3323.30737 -30237.52001 -87204.59063 kin. ener. [Kcal/mol] : 1.86510 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: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 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= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.04066 -0.06372 0.05011 ang. mom. [amu A/ps] :-110181.23648 16125.69390 11148.55508 kin. ener. [Kcal/mol] : 2.36617 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/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 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 670260 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)=-5333.454 E(kin)=7179.318 temperature=500.214 | | Etotal =-12512.772 grad(E)=33.634 E(BOND)=2466.820 E(ANGL)=1880.085 | | E(DIHE)=1567.469 E(IMPR)=137.621 E(VDW )=1464.355 E(ELEC)=-20072.977 | | E(HARM)=0.000 E(CDIH)=16.155 E(NCS )=0.000 E(NOE )=27.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4324.831 E(kin)=7058.920 temperature=491.826 | | Etotal =-11383.751 grad(E)=35.144 E(BOND)=2566.492 E(ANGL)=2140.478 | | E(DIHE)=1457.728 E(IMPR)=169.101 E(VDW )=1084.119 E(ELEC)=-18848.854 | | E(HARM)=0.000 E(CDIH)=18.717 E(NCS )=0.000 E(NOE )=28.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4815.051 E(kin)=7050.231 temperature=491.220 | | Etotal =-11865.282 grad(E)=34.332 E(BOND)=2575.041 E(ANGL)=1960.764 | | E(DIHE)=1492.705 E(IMPR)=153.038 E(VDW )=1445.438 E(ELEC)=-19532.587 | | E(HARM)=0.000 E(CDIH)=16.356 E(NCS )=0.000 E(NOE )=23.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=365.243 E(kin)=86.768 temperature=6.045 | | Etotal =364.764 grad(E)=0.441 E(BOND)=74.999 E(ANGL)=81.681 | | E(DIHE)=26.303 E(IMPR)=11.951 E(VDW )=161.379 E(ELEC)=389.072 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=4.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3575.405 E(kin)=7187.251 temperature=500.767 | | Etotal =-10762.656 grad(E)=35.683 E(BOND)=2626.843 E(ANGL)=2143.408 | | E(DIHE)=1449.738 E(IMPR)=184.405 E(VDW )=572.981 E(ELEC)=-17770.041 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=24.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3921.454 E(kin)=7087.969 temperature=493.850 | | Etotal =-11009.423 grad(E)=35.255 E(BOND)=2640.036 E(ANGL)=2131.991 | | E(DIHE)=1447.258 E(IMPR)=182.136 E(VDW )=726.198 E(ELEC)=-18176.754 | | E(HARM)=0.000 E(CDIH)=15.394 E(NCS )=0.000 E(NOE )=24.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.859 E(kin)=55.778 temperature=3.886 | | Etotal =225.125 grad(E)=0.339 E(BOND)=58.795 E(ANGL)=58.603 | | E(DIHE)=5.527 E(IMPR)=5.899 E(VDW )=148.231 E(ELEC)=311.047 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=3.487 | | 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)=-4368.253 E(kin)=7069.100 temperature=492.535 | | Etotal =-11437.353 grad(E)=34.793 E(BOND)=2607.538 E(ANGL)=2046.378 | | E(DIHE)=1469.981 E(IMPR)=167.587 E(VDW )=1085.818 E(ELEC)=-18854.670 | | E(HARM)=0.000 E(CDIH)=15.875 E(NCS )=0.000 E(NOE )=24.141 | | 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 100 steps ----------------------- | E(kin)+E(total)=541.703 E(kin)=75.339 temperature=5.249 | | Etotal =524.395 grad(E)=0.607 E(BOND)=74.813 E(ANGL)=111.278 | | E(DIHE)=29.624 E(IMPR)=17.335 E(VDW )=391.579 E(ELEC)=763.960 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3335.513 E(kin)=7176.030 temperature=499.985 | | Etotal =-10511.543 grad(E)=36.363 E(BOND)=2677.126 E(ANGL)=2196.812 | | E(DIHE)=1491.452 E(IMPR)=200.276 E(VDW )=379.820 E(ELEC)=-17508.297 | | E(HARM)=0.000 E(CDIH)=23.469 E(NCS )=0.000 E(NOE )=27.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3414.150 E(kin)=7147.733 temperature=498.014 | | Etotal =-10561.883 grad(E)=35.849 E(BOND)=2703.042 E(ANGL)=2202.003 | | E(DIHE)=1484.460 E(IMPR)=199.751 E(VDW )=479.466 E(ELEC)=-17669.285 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=24.586 | | 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)=77.811 E(kin)=59.743 temperature=4.163 | | Etotal =79.846 grad(E)=0.423 E(BOND)=66.661 E(ANGL)=42.412 | | E(DIHE)=15.461 E(IMPR)=8.353 E(VDW )=52.405 E(ELEC)=65.082 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4050.219 E(kin)=7095.311 temperature=494.361 | | Etotal =-11145.529 grad(E)=35.145 E(BOND)=2639.373 E(ANGL)=2098.253 | | E(DIHE)=1474.807 E(IMPR)=178.308 E(VDW )=883.701 E(ELEC)=-18459.542 | | E(HARM)=0.000 E(CDIH)=15.282 E(NCS )=0.000 E(NOE )=24.289 | | 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)=632.406 E(kin)=79.673 temperature=5.551 | | Etotal =596.468 grad(E)=0.743 E(BOND)=85.085 E(ANGL)=119.318 | | E(DIHE)=26.670 E(IMPR)=21.295 E(VDW )=429.932 E(ELEC)=838.304 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3176.728 E(kin)=7204.071 temperature=501.939 | | Etotal =-10380.800 grad(E)=36.036 E(BOND)=2645.610 E(ANGL)=2197.316 | | E(DIHE)=1460.919 E(IMPR)=221.538 E(VDW )=384.536 E(ELEC)=-17332.405 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=28.739 | | 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)=-3233.208 E(kin)=7157.306 temperature=498.681 | | Etotal =-10390.514 grad(E)=36.082 E(BOND)=2709.069 E(ANGL)=2213.186 | | E(DIHE)=1471.981 E(IMPR)=199.025 E(VDW )=419.506 E(ELEC)=-17442.720 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=22.610 | | 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)=60.119 E(kin)=67.176 temperature=4.680 | | Etotal =80.682 grad(E)=0.465 E(BOND)=49.668 E(ANGL)=49.591 | | E(DIHE)=7.593 E(IMPR)=9.917 E(VDW )=32.748 E(ELEC)=53.663 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3845.966 E(kin)=7110.810 temperature=495.441 | | Etotal =-10956.776 grad(E)=35.380 E(BOND)=2656.797 E(ANGL)=2126.986 | | E(DIHE)=1474.101 E(IMPR)=183.487 E(VDW )=767.652 E(ELEC)=-18205.336 | | E(HARM)=0.000 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=23.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=652.698 E(kin)=81.299 temperature=5.664 | | Etotal =612.651 grad(E)=0.796 E(BOND)=83.409 E(ANGL)=117.342 | | E(DIHE)=23.439 E(IMPR)=21.099 E(VDW )=423.439 E(ELEC)=849.498 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3024.932 E(kin)=7229.426 temperature=503.705 | | Etotal =-10254.357 grad(E)=35.881 E(BOND)=2701.543 E(ANGL)=2179.480 | | E(DIHE)=1464.996 E(IMPR)=205.306 E(VDW )=441.825 E(ELEC)=-17281.908 | | E(HARM)=0.000 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=21.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3072.639 E(kin)=7157.499 temperature=498.694 | | Etotal =-10230.138 grad(E)=36.260 E(BOND)=2725.206 E(ANGL)=2224.811 | | E(DIHE)=1466.680 E(IMPR)=212.884 E(VDW )=351.471 E(ELEC)=-17250.478 | | E(HARM)=0.000 E(CDIH)=14.131 E(NCS )=0.000 E(NOE )=25.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.203 E(kin)=64.815 temperature=4.516 | | Etotal =72.063 grad(E)=0.476 E(BOND)=41.024 E(ANGL)=55.334 | | E(DIHE)=10.021 E(IMPR)=7.892 E(VDW )=42.838 E(ELEC)=72.264 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=5.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3691.300 E(kin)=7120.148 temperature=496.092 | | Etotal =-10811.448 grad(E)=35.556 E(BOND)=2670.479 E(ANGL)=2146.551 | | E(DIHE)=1472.617 E(IMPR)=189.367 E(VDW )=684.416 E(ELEC)=-18014.365 | | E(HARM)=0.000 E(CDIH)=15.361 E(NCS )=0.000 E(NOE )=24.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=661.076 E(kin)=80.478 temperature=5.607 | | Etotal =621.122 grad(E)=0.822 E(BOND)=81.554 E(ANGL)=114.712 | | E(DIHE)=21.643 E(IMPR)=22.513 E(VDW )=414.151 E(ELEC)=851.025 | | E(HARM)=0.000 E(CDIH)=4.573 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 | ------------------------------------------------------------------------------- NBONDS: found 632392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3005.964 E(kin)=7177.929 temperature=500.117 | | Etotal =-10183.893 grad(E)=35.827 E(BOND)=2722.539 E(ANGL)=2248.579 | | E(DIHE)=1466.860 E(IMPR)=208.081 E(VDW )=406.105 E(ELEC)=-17288.258 | | E(HARM)=0.000 E(CDIH)=20.025 E(NCS )=0.000 E(NOE )=32.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3041.157 E(kin)=7172.456 temperature=499.736 | | Etotal =-10213.613 grad(E)=36.296 E(BOND)=2735.183 E(ANGL)=2215.108 | | E(DIHE)=1483.076 E(IMPR)=205.829 E(VDW )=392.917 E(ELEC)=-17283.881 | | E(HARM)=0.000 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=25.670 | | 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)=29.652 E(kin)=53.619 temperature=3.736 | | Etotal =62.491 grad(E)=0.407 E(BOND)=44.452 E(ANGL)=45.151 | | E(DIHE)=8.654 E(IMPR)=5.075 E(VDW )=29.902 E(ELEC)=43.176 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=3.275 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-3582.943 E(kin)=7128.866 temperature=496.699 | | Etotal =-10711.809 grad(E)=35.679 E(BOND)=2681.263 E(ANGL)=2157.977 | | E(DIHE)=1474.360 E(IMPR)=192.110 E(VDW )=635.833 E(ELEC)=-17892.617 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=24.384 | | 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 300 steps ----------------------- | E(kin)+E(total)=650.413 E(kin)=79.097 temperature=5.511 | | Etotal =609.741 grad(E)=0.817 E(BOND)=80.333 E(ANGL)=109.354 | | E(DIHE)=20.445 E(IMPR)=21.548 E(VDW )=393.554 E(ELEC)=823.382 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=4.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3002.583 E(kin)=7130.064 temperature=496.782 | | Etotal =-10132.647 grad(E)=36.511 E(BOND)=2777.170 E(ANGL)=2269.067 | | E(DIHE)=1464.033 E(IMPR)=204.369 E(VDW )=334.580 E(ELEC)=-17221.856 | | E(HARM)=0.000 E(CDIH)=18.182 E(NCS )=0.000 E(NOE )=21.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3037.616 E(kin)=7176.765 temperature=500.036 | | Etotal =-10214.382 grad(E)=36.276 E(BOND)=2731.728 E(ANGL)=2206.856 | | E(DIHE)=1452.466 E(IMPR)=203.019 E(VDW )=386.932 E(ELEC)=-17239.825 | | E(HARM)=0.000 E(CDIH)=20.032 E(NCS )=0.000 E(NOE )=24.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.612 E(kin)=59.331 temperature=4.134 | | Etotal =69.081 grad(E)=0.349 E(BOND)=46.445 E(ANGL)=42.727 | | E(DIHE)=9.912 E(IMPR)=6.568 E(VDW )=28.322 E(ELEC)=35.602 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3505.039 E(kin)=7135.709 temperature=497.176 | | Etotal =-10640.748 grad(E)=35.764 E(BOND)=2688.472 E(ANGL)=2164.960 | | E(DIHE)=1471.232 E(IMPR)=193.669 E(VDW )=600.275 E(ELEC)=-17799.361 | | E(HARM)=0.000 E(CDIH)=15.617 E(NCS )=0.000 E(NOE )=24.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=631.874 E(kin)=78.399 temperature=5.462 | | Etotal =591.314 grad(E)=0.795 E(BOND)=78.431 E(ANGL)=103.939 | | E(DIHE)=20.761 E(IMPR)=20.463 E(VDW )=374.778 E(ELEC)=795.907 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=4.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2928.496 E(kin)=7052.875 temperature=491.404 | | Etotal =-9981.371 grad(E)=37.057 E(BOND)=2716.592 E(ANGL)=2370.861 | | E(DIHE)=1465.820 E(IMPR)=207.084 E(VDW )=451.776 E(ELEC)=-17237.159 | | E(HARM)=0.000 E(CDIH)=23.645 E(NCS )=0.000 E(NOE )=20.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3013.429 E(kin)=7166.029 temperature=499.288 | | Etotal =-10179.458 grad(E)=36.240 E(BOND)=2724.729 E(ANGL)=2220.920 | | E(DIHE)=1475.793 E(IMPR)=214.047 E(VDW )=403.467 E(ELEC)=-17257.048 | | E(HARM)=0.000 E(CDIH)=17.032 E(NCS )=0.000 E(NOE )=21.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.551 E(kin)=59.389 temperature=4.138 | | Etotal =79.636 grad(E)=0.317 E(BOND)=37.689 E(ANGL)=53.026 | | E(DIHE)=7.850 E(IMPR)=8.938 E(VDW )=42.141 E(ELEC)=25.725 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=3.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3443.588 E(kin)=7139.499 temperature=497.440 | | Etotal =-10583.087 grad(E)=35.824 E(BOND)=2693.004 E(ANGL)=2171.955 | | E(DIHE)=1471.802 E(IMPR)=196.216 E(VDW )=575.674 E(ELEC)=-17731.572 | | E(HARM)=0.000 E(CDIH)=15.794 E(NCS )=0.000 E(NOE )=24.039 | | 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 400 steps ----------------------- | E(kin)+E(total)=613.239 E(kin)=76.939 temperature=5.361 | | Etotal =574.467 grad(E)=0.769 E(BOND)=75.524 E(ANGL)=100.732 | | E(DIHE)=19.675 E(IMPR)=20.537 E(VDW )=356.875 E(ELEC)=765.856 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=4.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2896.140 E(kin)=7204.309 temperature=501.955 | | Etotal =-10100.449 grad(E)=36.513 E(BOND)=2720.462 E(ANGL)=2214.094 | | E(DIHE)=1443.495 E(IMPR)=216.175 E(VDW )=473.082 E(ELEC)=-17204.562 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=24.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2907.791 E(kin)=7176.198 temperature=499.997 | | Etotal =-10083.989 grad(E)=36.313 E(BOND)=2730.947 E(ANGL)=2224.609 | | E(DIHE)=1459.514 E(IMPR)=221.453 E(VDW )=461.457 E(ELEC)=-17222.602 | | E(HARM)=0.000 E(CDIH)=14.706 E(NCS )=0.000 E(NOE )=25.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.797 E(kin)=60.673 temperature=4.227 | | Etotal =66.019 grad(E)=0.360 E(BOND)=43.824 E(ANGL)=53.237 | | E(DIHE)=8.481 E(IMPR)=6.752 E(VDW )=26.398 E(ELEC)=34.547 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=4.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3384.055 E(kin)=7143.576 temperature=497.724 | | Etotal =-10527.631 grad(E)=35.878 E(BOND)=2697.220 E(ANGL)=2177.806 | | E(DIHE)=1470.437 E(IMPR)=199.020 E(VDW )=562.984 E(ELEC)=-17675.020 | | E(HARM)=0.000 E(CDIH)=15.673 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=602.293 E(kin)=76.183 temperature=5.308 | | Etotal =564.296 grad(E)=0.751 E(BOND)=73.659 E(ANGL)=98.021 | | E(DIHE)=19.158 E(IMPR)=21.045 E(VDW )=338.489 E(ELEC)=739.650 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=4.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2816.724 E(kin)=7242.521 temperature=504.618 | | Etotal =-10059.245 grad(E)=36.129 E(BOND)=2683.318 E(ANGL)=2264.045 | | E(DIHE)=1446.412 E(IMPR)=230.348 E(VDW )=355.131 E(ELEC)=-17076.932 | | E(HARM)=0.000 E(CDIH)=12.055 E(NCS )=0.000 E(NOE )=26.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2881.103 E(kin)=7166.365 temperature=499.312 | | Etotal =-10047.467 grad(E)=36.321 E(BOND)=2728.461 E(ANGL)=2238.956 | | E(DIHE)=1449.077 E(IMPR)=226.609 E(VDW )=462.517 E(ELEC)=-17191.469 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=26.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.669 E(kin)=46.420 temperature=3.234 | | Etotal =63.560 grad(E)=0.234 E(BOND)=32.200 E(ANGL)=44.005 | | E(DIHE)=7.071 E(IMPR)=4.788 E(VDW )=49.099 E(ELEC)=58.780 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=3.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3333.760 E(kin)=7145.855 temperature=497.883 | | Etotal =-10479.615 grad(E)=35.922 E(BOND)=2700.344 E(ANGL)=2183.921 | | E(DIHE)=1468.301 E(IMPR)=201.779 E(VDW )=552.937 E(ELEC)=-17626.665 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=24.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=591.141 E(kin)=74.066 temperature=5.160 | | Etotal =554.745 grad(E)=0.728 E(BOND)=71.236 E(ANGL)=95.800 | | E(DIHE)=19.400 E(IMPR)=21.666 E(VDW )=322.903 E(ELEC)=716.773 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2791.223 E(kin)=7236.582 temperature=504.204 | | Etotal =-10027.805 grad(E)=36.510 E(BOND)=2709.748 E(ANGL)=2216.880 | | E(DIHE)=1453.437 E(IMPR)=201.144 E(VDW )=320.790 E(ELEC)=-16979.030 | | E(HARM)=0.000 E(CDIH)=19.600 E(NCS )=0.000 E(NOE )=29.626 | | 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)=-2832.331 E(kin)=7173.461 temperature=499.806 | | Etotal =-10005.792 grad(E)=36.424 E(BOND)=2725.624 E(ANGL)=2235.259 | | E(DIHE)=1444.824 E(IMPR)=215.191 E(VDW )=375.856 E(ELEC)=-17046.425 | | E(HARM)=0.000 E(CDIH)=14.545 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)=22.059 E(kin)=39.500 temperature=2.752 | | Etotal =43.787 grad(E)=0.197 E(BOND)=43.165 E(ANGL)=34.707 | | E(DIHE)=12.357 E(IMPR)=9.744 E(VDW )=29.641 E(ELEC)=45.586 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=3.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3288.175 E(kin)=7148.365 temperature=498.058 | | Etotal =-10436.540 grad(E)=35.968 E(BOND)=2702.642 E(ANGL)=2188.588 | | E(DIHE)=1466.167 E(IMPR)=202.998 E(VDW )=536.839 E(ELEC)=-17573.916 | | E(HARM)=0.000 E(CDIH)=15.233 E(NCS )=0.000 E(NOE )=24.909 | | 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 550 steps ----------------------- | E(kin)+E(total)=581.810 E(kin)=72.055 temperature=5.020 | | Etotal =546.346 grad(E)=0.711 E(BOND)=69.538 E(ANGL)=93.116 | | E(DIHE)=20.040 E(IMPR)=21.218 E(VDW )=312.185 E(ELEC)=703.613 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=4.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2817.752 E(kin)=7140.365 temperature=497.500 | | Etotal =-9958.117 grad(E)=36.578 E(BOND)=2762.090 E(ANGL)=2198.644 | | E(DIHE)=1470.709 E(IMPR)=216.007 E(VDW )=366.268 E(ELEC)=-17034.359 | | E(HARM)=0.000 E(CDIH)=39.664 E(NCS )=0.000 E(NOE )=22.860 | | 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)=-2767.443 E(kin)=7178.306 temperature=500.144 | | Etotal =-9945.749 grad(E)=36.411 E(BOND)=2722.386 E(ANGL)=2207.341 | | E(DIHE)=1471.710 E(IMPR)=213.695 E(VDW )=348.682 E(ELEC)=-16954.394 | | E(HARM)=0.000 E(CDIH)=17.747 E(NCS )=0.000 E(NOE )=27.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.242 E(kin)=52.855 temperature=3.683 | | Etotal =62.682 grad(E)=0.230 E(BOND)=41.873 E(ANGL)=43.857 | | E(DIHE)=12.772 E(IMPR)=5.838 E(VDW )=27.159 E(ELEC)=37.936 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=5.476 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3244.781 E(kin)=7150.860 temperature=498.231 | | Etotal =-10395.641 grad(E)=36.005 E(BOND)=2704.288 E(ANGL)=2190.150 | | E(DIHE)=1466.629 E(IMPR)=203.890 E(VDW )=521.159 E(ELEC)=-17522.289 | | E(HARM)=0.000 E(CDIH)=15.443 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 600 steps ----------------------- | E(kin)+E(total)=575.439 E(kin)=71.137 temperature=4.956 | | Etotal =540.691 grad(E)=0.695 E(BOND)=67.885 E(ANGL)=90.195 | | E(DIHE)=19.598 E(IMPR)=20.598 E(VDW )=303.486 E(ELEC)=695.165 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=4.632 | | 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 619259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2769.681 E(kin)=7204.002 temperature=501.934 | | Etotal =-9973.682 grad(E)=36.811 E(BOND)=2783.643 E(ANGL)=2236.085 | | E(DIHE)=1452.195 E(IMPR)=199.374 E(VDW )=443.613 E(ELEC)=-17132.155 | | E(HARM)=0.000 E(CDIH)=13.654 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.102 E(kin)=7173.096 temperature=499.781 | | Etotal =-9996.197 grad(E)=36.334 E(BOND)=2714.362 E(ANGL)=2214.637 | | E(DIHE)=1461.937 E(IMPR)=210.473 E(VDW )=395.565 E(ELEC)=-17039.198 | | E(HARM)=0.000 E(CDIH)=19.201 E(NCS )=0.000 E(NOE )=26.826 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.883 E(kin)=50.796 temperature=3.539 | | Etotal =59.006 grad(E)=0.243 E(BOND)=45.685 E(ANGL)=55.623 | | E(DIHE)=7.117 E(IMPR)=7.674 E(VDW )=32.861 E(ELEC)=45.245 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=5.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3212.344 E(kin)=7152.570 temperature=498.351 | | Etotal =-10364.914 grad(E)=36.030 E(BOND)=2705.062 E(ANGL)=2192.034 | | E(DIHE)=1466.268 E(IMPR)=204.396 E(VDW )=511.498 E(ELEC)=-17485.128 | | E(HARM)=0.000 E(CDIH)=15.732 E(NCS )=0.000 E(NOE )=25.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=564.255 E(kin)=70.034 temperature=4.880 | | Etotal =530.524 grad(E)=0.677 E(BOND)=66.496 E(ANGL)=88.261 | | E(DIHE)=18.973 E(IMPR)=19.981 E(VDW )=293.635 E(ELEC)=680.301 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=4.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2786.949 E(kin)=7204.027 temperature=501.936 | | Etotal =-9990.975 grad(E)=36.253 E(BOND)=2730.561 E(ANGL)=2188.171 | | E(DIHE)=1438.127 E(IMPR)=209.952 E(VDW )=439.215 E(ELEC)=-17037.239 | | E(HARM)=0.000 E(CDIH)=14.238 E(NCS )=0.000 E(NOE )=26.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.615 E(kin)=7176.104 temperature=499.990 | | Etotal =-9999.719 grad(E)=36.349 E(BOND)=2711.032 E(ANGL)=2206.210 | | E(DIHE)=1440.276 E(IMPR)=207.735 E(VDW )=453.260 E(ELEC)=-17058.823 | | E(HARM)=0.000 E(CDIH)=15.896 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.957 E(kin)=50.006 temperature=3.484 | | Etotal =52.726 grad(E)=0.308 E(BOND)=43.991 E(ANGL)=44.604 | | E(DIHE)=9.085 E(IMPR)=8.213 E(VDW )=11.682 E(ELEC)=58.993 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=5.487 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3184.578 E(kin)=7154.251 temperature=498.468 | | Etotal =-10338.829 grad(E)=36.053 E(BOND)=2705.489 E(ANGL)=2193.047 | | E(DIHE)=1464.411 E(IMPR)=204.635 E(VDW )=507.338 E(ELEC)=-17454.678 | | E(HARM)=0.000 E(CDIH)=15.744 E(NCS )=0.000 E(NOE )=25.186 | | 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 700 steps ----------------------- | E(kin)+E(total)=552.900 E(kin)=69.064 temperature=4.812 | | Etotal =519.996 grad(E)=0.663 E(BOND)=65.165 E(ANGL)=85.959 | | E(DIHE)=19.621 E(IMPR)=19.398 E(VDW )=283.369 E(ELEC)=664.871 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2843.372 E(kin)=7171.370 temperature=499.660 | | Etotal =-10014.742 grad(E)=36.530 E(BOND)=2695.846 E(ANGL)=2306.660 | | E(DIHE)=1437.123 E(IMPR)=222.080 E(VDW )=436.943 E(ELEC)=-17142.484 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=17.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2825.435 E(kin)=7183.948 temperature=500.537 | | Etotal =-10009.383 grad(E)=36.333 E(BOND)=2710.146 E(ANGL)=2227.526 | | E(DIHE)=1447.240 E(IMPR)=203.649 E(VDW )=464.795 E(ELEC)=-17104.061 | | E(HARM)=0.000 E(CDIH)=16.471 E(NCS )=0.000 E(NOE )=24.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.784 E(kin)=45.866 temperature=3.196 | | Etotal =52.042 grad(E)=0.204 E(BOND)=45.244 E(ANGL)=39.779 | | E(DIHE)=7.533 E(IMPR)=6.630 E(VDW )=20.585 E(ELEC)=55.739 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3160.635 E(kin)=7156.231 temperature=498.606 | | Etotal =-10316.866 grad(E)=36.072 E(BOND)=2705.799 E(ANGL)=2195.345 | | E(DIHE)=1463.266 E(IMPR)=204.569 E(VDW )=504.502 E(ELEC)=-17431.303 | | E(HARM)=0.000 E(CDIH)=15.792 E(NCS )=0.000 E(NOE )=25.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=541.679 E(kin)=68.168 temperature=4.750 | | Etotal =509.219 grad(E)=0.646 E(BOND)=64.040 E(ANGL)=84.118 | | E(DIHE)=19.530 E(IMPR)=18.820 E(VDW )=274.017 E(ELEC)=648.413 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=4.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2796.011 E(kin)=7158.706 temperature=498.778 | | Etotal =-9954.717 grad(E)=36.518 E(BOND)=2643.891 E(ANGL)=2244.480 | | E(DIHE)=1455.792 E(IMPR)=213.825 E(VDW )=367.109 E(ELEC)=-16918.523 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=24.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2816.452 E(kin)=7170.256 temperature=499.583 | | Etotal =-9986.708 grad(E)=36.315 E(BOND)=2713.864 E(ANGL)=2215.411 | | E(DIHE)=1449.566 E(IMPR)=215.094 E(VDW )=420.026 E(ELEC)=-17039.606 | | E(HARM)=0.000 E(CDIH)=15.864 E(NCS )=0.000 E(NOE )=23.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.524 E(kin)=47.176 temperature=3.287 | | Etotal =51.067 grad(E)=0.344 E(BOND)=40.592 E(ANGL)=58.174 | | E(DIHE)=11.261 E(IMPR)=9.831 E(VDW )=22.524 E(ELEC)=62.762 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3139.123 E(kin)=7157.108 temperature=498.667 | | Etotal =-10296.231 grad(E)=36.087 E(BOND)=2706.303 E(ANGL)=2196.599 | | E(DIHE)=1462.410 E(IMPR)=205.227 E(VDW )=499.222 E(ELEC)=-17406.822 | | E(HARM)=0.000 E(CDIH)=15.797 E(NCS )=0.000 E(NOE )=25.033 | | 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 800 steps ----------------------- | E(kin)+E(total)=531.090 E(kin)=67.135 temperature=4.678 | | Etotal =499.647 grad(E)=0.634 E(BOND)=62.862 E(ANGL)=82.878 | | E(DIHE)=19.404 E(IMPR)=18.563 E(VDW )=266.162 E(ELEC)=635.137 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2760.300 E(kin)=7180.184 temperature=500.275 | | Etotal =-9940.484 grad(E)=35.959 E(BOND)=2722.040 E(ANGL)=2193.399 | | E(DIHE)=1461.777 E(IMPR)=205.539 E(VDW )=463.915 E(ELEC)=-17040.831 | | E(HARM)=0.000 E(CDIH)=27.110 E(NCS )=0.000 E(NOE )=26.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2790.112 E(kin)=7171.927 temperature=499.699 | | Etotal =-9962.040 grad(E)=36.262 E(BOND)=2703.709 E(ANGL)=2216.488 | | E(DIHE)=1461.769 E(IMPR)=215.723 E(VDW )=402.362 E(ELEC)=-17002.901 | | E(HARM)=0.000 E(CDIH)=16.798 E(NCS )=0.000 E(NOE )=24.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.943 E(kin)=65.516 temperature=4.565 | | Etotal =78.071 grad(E)=0.584 E(BOND)=40.662 E(ANGL)=47.779 | | E(DIHE)=3.717 E(IMPR)=9.888 E(VDW )=47.296 E(ELEC)=45.479 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=5.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3118.593 E(kin)=7157.979 temperature=498.727 | | Etotal =-10276.573 grad(E)=36.097 E(BOND)=2706.151 E(ANGL)=2197.769 | | E(DIHE)=1462.372 E(IMPR)=205.844 E(VDW )=493.524 E(ELEC)=-17383.062 | | E(HARM)=0.000 E(CDIH)=15.855 E(NCS )=0.000 E(NOE )=24.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=521.817 E(kin)=67.132 temperature=4.677 | | Etotal =491.430 grad(E)=0.633 E(BOND)=61.780 E(ANGL)=81.369 | | E(DIHE)=18.847 E(IMPR)=18.335 E(VDW )=259.473 E(ELEC)=623.557 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2850.117 E(kin)=7261.284 temperature=505.925 | | Etotal =-10111.401 grad(E)=35.496 E(BOND)=2632.680 E(ANGL)=2202.174 | | E(DIHE)=1436.322 E(IMPR)=216.793 E(VDW )=476.545 E(ELEC)=-17117.491 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=29.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2774.706 E(kin)=7188.548 temperature=500.857 | | Etotal =-9963.254 grad(E)=36.232 E(BOND)=2710.348 E(ANGL)=2208.587 | | E(DIHE)=1447.235 E(IMPR)=212.029 E(VDW )=483.437 E(ELEC)=-17064.375 | | E(HARM)=0.000 E(CDIH)=16.101 E(NCS )=0.000 E(NOE )=23.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.019 E(kin)=66.615 temperature=4.641 | | Etotal =80.715 grad(E)=0.542 E(BOND)=46.379 E(ANGL)=55.386 | | E(DIHE)=13.719 E(IMPR)=6.076 E(VDW )=30.849 E(ELEC)=27.480 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=3.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3099.489 E(kin)=7159.678 temperature=498.846 | | Etotal =-10259.166 grad(E)=36.105 E(BOND)=2706.384 E(ANGL)=2198.370 | | E(DIHE)=1461.531 E(IMPR)=206.188 E(VDW )=492.964 E(ELEC)=-17365.357 | | E(HARM)=0.000 E(CDIH)=15.869 E(NCS )=0.000 E(NOE )=24.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=513.267 E(kin)=67.467 temperature=4.701 | | Etotal =483.322 grad(E)=0.629 E(BOND)=61.034 E(ANGL)=80.185 | | E(DIHE)=18.920 E(IMPR)=17.932 E(VDW )=252.278 E(ELEC)=610.404 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=4.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2882.917 E(kin)=7200.169 temperature=501.667 | | Etotal =-10083.086 grad(E)=35.769 E(BOND)=2722.186 E(ANGL)=2166.385 | | E(DIHE)=1464.978 E(IMPR)=179.536 E(VDW )=579.975 E(ELEC)=-17241.118 | | E(HARM)=0.000 E(CDIH)=20.207 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2864.090 E(kin)=7178.795 temperature=500.178 | | Etotal =-10042.885 grad(E)=36.151 E(BOND)=2702.167 E(ANGL)=2194.320 | | E(DIHE)=1449.602 E(IMPR)=197.124 E(VDW )=523.200 E(ELEC)=-17156.227 | | E(HARM)=0.000 E(CDIH)=18.104 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 50 steps ----------------------- | E(kin)+E(total)=12.338 E(kin)=58.172 temperature=4.053 | | Etotal =58.242 grad(E)=0.377 E(BOND)=44.104 E(ANGL)=41.873 | | E(DIHE)=10.283 E(IMPR)=10.053 E(VDW )=54.559 E(ELEC)=54.200 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3087.099 E(kin)=7160.684 temperature=498.916 | | Etotal =-10247.783 grad(E)=36.107 E(BOND)=2706.162 E(ANGL)=2198.157 | | E(DIHE)=1460.904 E(IMPR)=205.711 E(VDW )=494.555 E(ELEC)=-17354.350 | | E(HARM)=0.000 E(CDIH)=15.987 E(NCS )=0.000 E(NOE )=25.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=502.343 E(kin)=67.146 temperature=4.678 | | Etotal =473.092 grad(E)=0.618 E(BOND)=60.269 E(ANGL)=78.640 | | E(DIHE)=18.756 E(IMPR)=17.721 E(VDW )=245.961 E(ELEC)=596.086 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=5.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2762.997 E(kin)=7174.379 temperature=499.870 | | Etotal =-9937.377 grad(E)=36.443 E(BOND)=2684.694 E(ANGL)=2282.971 | | E(DIHE)=1460.880 E(IMPR)=203.584 E(VDW )=480.600 E(ELEC)=-17095.568 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=32.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2829.227 E(kin)=7162.983 temperature=499.076 | | Etotal =-9992.210 grad(E)=36.201 E(BOND)=2691.588 E(ANGL)=2216.766 | | E(DIHE)=1459.158 E(IMPR)=202.971 E(VDW )=516.345 E(ELEC)=-17121.846 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=26.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.881 E(kin)=48.425 temperature=3.374 | | Etotal =74.351 grad(E)=0.256 E(BOND)=37.276 E(ANGL)=31.446 | | E(DIHE)=11.365 E(IMPR)=12.366 E(VDW )=36.776 E(ELEC)=77.576 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=3.055 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3074.206 E(kin)=7160.799 temperature=498.924 | | Etotal =-10235.004 grad(E)=36.112 E(BOND)=2705.433 E(ANGL)=2199.087 | | E(DIHE)=1460.816 E(IMPR)=205.574 E(VDW )=495.645 E(ELEC)=-17342.725 | | E(HARM)=0.000 E(CDIH)=16.013 E(NCS )=0.000 E(NOE )=25.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=493.008 E(kin)=66.338 temperature=4.622 | | Etotal =464.762 grad(E)=0.606 E(BOND)=59.417 E(ANGL)=77.078 | | E(DIHE)=18.461 E(IMPR)=17.503 E(VDW )=239.921 E(ELEC)=583.456 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2878.766 E(kin)=7239.849 temperature=504.432 | | Etotal =-10118.614 grad(E)=35.631 E(BOND)=2682.485 E(ANGL)=2153.077 | | E(DIHE)=1464.011 E(IMPR)=207.137 E(VDW )=436.283 E(ELEC)=-17094.603 | | E(HARM)=0.000 E(CDIH)=17.466 E(NCS )=0.000 E(NOE )=15.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2838.789 E(kin)=7190.516 temperature=500.994 | | Etotal =-10029.305 grad(E)=36.192 E(BOND)=2693.416 E(ANGL)=2213.164 | | E(DIHE)=1447.324 E(IMPR)=204.456 E(VDW )=450.739 E(ELEC)=-17082.201 | | E(HARM)=0.000 E(CDIH)=16.288 E(NCS )=0.000 E(NOE )=27.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.322 E(kin)=45.130 temperature=3.144 | | Etotal =45.311 grad(E)=0.316 E(BOND)=39.631 E(ANGL)=40.146 | | E(DIHE)=8.507 E(IMPR)=5.463 E(VDW )=15.873 E(ELEC)=27.756 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=7.973 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3062.995 E(kin)=7162.214 temperature=499.022 | | Etotal =-10225.209 grad(E)=36.116 E(BOND)=2704.861 E(ANGL)=2199.758 | | E(DIHE)=1460.174 E(IMPR)=205.520 E(VDW )=493.506 E(ELEC)=-17330.319 | | E(HARM)=0.000 E(CDIH)=16.026 E(NCS )=0.000 E(NOE )=25.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=483.761 E(kin)=65.789 temperature=4.584 | | Etotal =455.779 grad(E)=0.595 E(BOND)=58.682 E(ANGL)=75.788 | | E(DIHE)=18.337 E(IMPR)=17.124 E(VDW )=234.360 E(ELEC)=572.123 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2807.769 E(kin)=7200.930 temperature=501.720 | | Etotal =-10008.699 grad(E)=35.668 E(BOND)=2672.468 E(ANGL)=2245.007 | | E(DIHE)=1470.235 E(IMPR)=189.925 E(VDW )=421.186 E(ELEC)=-17037.361 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=24.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.540 E(kin)=7166.739 temperature=499.338 | | Etotal =-9989.279 grad(E)=36.174 E(BOND)=2686.552 E(ANGL)=2225.049 | | E(DIHE)=1462.305 E(IMPR)=201.269 E(VDW )=404.855 E(ELEC)=-17002.966 | | E(HARM)=0.000 E(CDIH)=13.921 E(NCS )=0.000 E(NOE )=19.737 | | 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)=44.026 E(kin)=41.831 temperature=2.915 | | Etotal =56.752 grad(E)=0.307 E(BOND)=38.450 E(ANGL)=41.865 | | E(DIHE)=10.992 E(IMPR)=5.174 E(VDW )=29.477 E(ELEC)=58.051 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=3.755 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3052.065 E(kin)=7162.420 temperature=499.037 | | Etotal =-10214.485 grad(E)=36.118 E(BOND)=2704.029 E(ANGL)=2200.907 | | E(DIHE)=1460.271 E(IMPR)=205.327 E(VDW )=489.477 E(ELEC)=-17315.440 | | E(HARM)=0.000 E(CDIH)=15.931 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=475.378 E(kin)=64.899 temperature=4.522 | | Etotal =448.167 grad(E)=0.585 E(BOND)=58.041 E(ANGL)=74.767 | | E(DIHE)=18.074 E(IMPR)=16.790 E(VDW )=229.801 E(ELEC)=563.249 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=5.260 | | 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 624354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2781.626 E(kin)=7174.327 temperature=499.866 | | Etotal =-9955.953 grad(E)=36.226 E(BOND)=2716.100 E(ANGL)=2178.865 | | E(DIHE)=1449.225 E(IMPR)=211.178 E(VDW )=416.859 E(ELEC)=-16964.010 | | E(HARM)=0.000 E(CDIH)=20.245 E(NCS )=0.000 E(NOE )=15.586 | | 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)=-2796.983 E(kin)=7174.298 temperature=499.864 | | Etotal =-9971.281 grad(E)=36.149 E(BOND)=2687.011 E(ANGL)=2229.515 | | E(DIHE)=1461.858 E(IMPR)=202.196 E(VDW )=411.330 E(ELEC)=-16998.842 | | E(HARM)=0.000 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=22.967 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.917 E(kin)=48.880 temperature=3.406 | | Etotal =53.393 grad(E)=0.397 E(BOND)=30.651 E(ANGL)=44.826 | | E(DIHE)=7.957 E(IMPR)=6.760 E(VDW )=17.467 E(ELEC)=33.906 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=6.119 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3040.975 E(kin)=7162.936 temperature=499.073 | | Etotal =-10203.911 grad(E)=36.120 E(BOND)=2703.289 E(ANGL)=2202.151 | | E(DIHE)=1460.340 E(IMPR)=205.191 E(VDW )=486.079 E(ELEC)=-17301.674 | | E(HARM)=0.000 E(CDIH)=15.789 E(NCS )=0.000 E(NOE )=24.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=467.848 E(kin)=64.331 temperature=4.482 | | Etotal =441.254 grad(E)=0.579 E(BOND)=57.229 E(ANGL)=73.949 | | E(DIHE)=17.757 E(IMPR)=16.494 E(VDW )=225.343 E(ELEC)=554.684 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2785.735 E(kin)=7126.070 temperature=496.504 | | Etotal =-9911.806 grad(E)=36.215 E(BOND)=2687.496 E(ANGL)=2210.444 | | E(DIHE)=1426.768 E(IMPR)=205.439 E(VDW )=278.613 E(ELEC)=-16753.265 | | E(HARM)=0.000 E(CDIH)=15.862 E(NCS )=0.000 E(NOE )=16.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2807.303 E(kin)=7175.441 temperature=499.944 | | Etotal =-9982.745 grad(E)=36.081 E(BOND)=2678.986 E(ANGL)=2195.892 | | E(DIHE)=1447.875 E(IMPR)=209.228 E(VDW )=340.345 E(ELEC)=-16899.475 | | E(HARM)=0.000 E(CDIH)=18.693 E(NCS )=0.000 E(NOE )=25.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.578 E(kin)=49.695 temperature=3.462 | | Etotal =57.808 grad(E)=0.266 E(BOND)=39.660 E(ANGL)=30.840 | | E(DIHE)=7.024 E(IMPR)=8.625 E(VDW )=46.981 E(ELEC)=59.341 | | E(HARM)=0.000 E(CDIH)=6.761 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3031.239 E(kin)=7163.457 temperature=499.109 | | Etotal =-10194.696 grad(E)=36.118 E(BOND)=2702.276 E(ANGL)=2201.890 | | E(DIHE)=1459.820 E(IMPR)=205.359 E(VDW )=480.007 E(ELEC)=-17284.916 | | E(HARM)=0.000 E(CDIH)=15.910 E(NCS )=0.000 E(NOE )=24.957 | | 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 1200 steps ----------------------- | E(kin)+E(total)=460.426 E(kin)=63.837 temperature=4.448 | | Etotal =434.378 grad(E)=0.569 E(BOND)=56.814 E(ANGL)=72.676 | | E(DIHE)=17.619 E(IMPR)=16.262 E(VDW )=222.719 E(ELEC)=549.054 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=5.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2828.190 E(kin)=7270.715 temperature=506.582 | | Etotal =-10098.904 grad(E)=36.053 E(BOND)=2634.094 E(ANGL)=2206.118 | | E(DIHE)=1444.732 E(IMPR)=212.933 E(VDW )=412.370 E(ELEC)=-17039.821 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=18.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2793.397 E(kin)=7185.337 temperature=500.634 | | Etotal =-9978.734 grad(E)=36.081 E(BOND)=2674.425 E(ANGL)=2212.518 | | E(DIHE)=1435.353 E(IMPR)=216.498 E(VDW )=354.075 E(ELEC)=-16910.190 | | E(HARM)=0.000 E(CDIH)=16.636 E(NCS )=0.000 E(NOE )=21.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.289 E(kin)=30.491 temperature=2.124 | | Etotal =37.742 grad(E)=0.208 E(BOND)=23.926 E(ANGL)=22.385 | | E(DIHE)=10.961 E(IMPR)=11.317 E(VDW )=48.553 E(ELEC)=91.601 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3021.725 E(kin)=7164.332 temperature=499.170 | | Etotal =-10186.057 grad(E)=36.117 E(BOND)=2701.162 E(ANGL)=2202.315 | | E(DIHE)=1458.842 E(IMPR)=205.805 E(VDW )=474.970 E(ELEC)=-17269.927 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=24.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=453.536 E(kin)=62.990 temperature=4.389 | | Etotal =427.768 grad(E)=0.559 E(BOND)=56.138 E(ANGL)=71.379 | | E(DIHE)=18.050 E(IMPR)=16.241 E(VDW )=219.825 E(ELEC)=543.259 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2919.766 E(kin)=7135.397 temperature=497.154 | | Etotal =-10055.163 grad(E)=36.133 E(BOND)=2641.095 E(ANGL)=2287.212 | | E(DIHE)=1436.811 E(IMPR)=209.244 E(VDW )=608.584 E(ELEC)=-17273.060 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=19.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2892.976 E(kin)=7184.796 temperature=500.596 | | Etotal =-10077.772 grad(E)=35.977 E(BOND)=2670.554 E(ANGL)=2218.216 | | E(DIHE)=1444.191 E(IMPR)=216.544 E(VDW )=497.230 E(ELEC)=-17163.052 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=23.479 | | 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)=25.057 E(kin)=49.635 temperature=3.458 | | Etotal =50.698 grad(E)=0.294 E(BOND)=35.109 E(ANGL)=38.687 | | E(DIHE)=8.868 E(IMPR)=4.791 E(VDW )=59.365 E(ELEC)=56.934 | | E(HARM)=0.000 E(CDIH)=5.260 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3016.773 E(kin)=7165.119 temperature=499.225 | | Etotal =-10181.892 grad(E)=36.111 E(BOND)=2699.985 E(ANGL)=2202.927 | | E(DIHE)=1458.278 E(IMPR)=206.218 E(VDW )=475.826 E(ELEC)=-17265.816 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=24.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=445.445 E(kin)=62.653 temperature=4.365 | | Etotal =420.095 grad(E)=0.552 E(BOND)=55.788 E(ANGL)=70.469 | | E(DIHE)=18.007 E(IMPR)=16.086 E(VDW )=215.912 E(ELEC)=533.222 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=5.296 | | 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 626490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2993.001 E(kin)=7172.599 temperature=499.746 | | Etotal =-10165.601 grad(E)=36.370 E(BOND)=2652.834 E(ANGL)=2226.340 | | E(DIHE)=1472.325 E(IMPR)=195.397 E(VDW )=517.127 E(ELEC)=-17288.555 | | E(HARM)=0.000 E(CDIH)=23.208 E(NCS )=0.000 E(NOE )=35.723 | | 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)=-2939.710 E(kin)=7186.446 temperature=500.711 | | Etotal =-10126.156 grad(E)=35.944 E(BOND)=2679.543 E(ANGL)=2207.213 | | E(DIHE)=1439.298 E(IMPR)=203.169 E(VDW )=549.488 E(ELEC)=-17250.780 | | E(HARM)=0.000 E(CDIH)=20.335 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.814 E(kin)=47.113 temperature=3.283 | | Etotal =54.833 grad(E)=0.247 E(BOND)=39.000 E(ANGL)=45.353 | | E(DIHE)=12.729 E(IMPR)=7.128 E(VDW )=21.999 E(ELEC)=30.891 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3013.919 E(kin)=7165.909 temperature=499.280 | | Etotal =-10179.828 grad(E)=36.105 E(BOND)=2699.228 E(ANGL)=2203.086 | | E(DIHE)=1457.575 E(IMPR)=206.105 E(VDW )=478.554 E(ELEC)=-17265.260 | | E(HARM)=0.000 E(CDIH)=16.070 E(NCS )=0.000 E(NOE )=24.814 | | 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 1350 steps ----------------------- | E(kin)+E(total)=437.395 E(kin)=62.277 temperature=4.339 | | Etotal =412.511 grad(E)=0.545 E(BOND)=55.392 E(ANGL)=69.705 | | E(DIHE)=18.196 E(IMPR)=15.856 E(VDW )=212.375 E(ELEC)=523.296 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=5.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2887.066 E(kin)=7119.195 temperature=496.025 | | Etotal =-10006.261 grad(E)=36.264 E(BOND)=2680.498 E(ANGL)=2226.201 | | E(DIHE)=1453.582 E(IMPR)=201.062 E(VDW )=490.019 E(ELEC)=-17101.095 | | E(HARM)=0.000 E(CDIH)=17.406 E(NCS )=0.000 E(NOE )=26.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2981.343 E(kin)=7162.419 temperature=499.037 | | Etotal =-10143.762 grad(E)=35.892 E(BOND)=2672.637 E(ANGL)=2166.273 | | E(DIHE)=1463.251 E(IMPR)=195.113 E(VDW )=507.242 E(ELEC)=-17197.391 | | E(HARM)=0.000 E(CDIH)=22.085 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.481 E(kin)=48.685 temperature=3.392 | | Etotal =81.246 grad(E)=0.316 E(BOND)=49.821 E(ANGL)=40.315 | | E(DIHE)=11.452 E(IMPR)=4.947 E(VDW )=19.973 E(ELEC)=68.725 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=5.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3012.755 E(kin)=7165.785 temperature=499.271 | | Etotal =-10178.540 grad(E)=36.097 E(BOND)=2698.278 E(ANGL)=2201.771 | | E(DIHE)=1457.778 E(IMPR)=205.712 E(VDW )=479.579 E(ELEC)=-17262.836 | | E(HARM)=0.000 E(CDIH)=16.285 E(NCS )=0.000 E(NOE )=24.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=429.698 E(kin)=61.846 temperature=4.309 | | Etotal =405.424 grad(E)=0.540 E(BOND)=55.423 E(ANGL)=69.210 | | E(DIHE)=18.029 E(IMPR)=15.731 E(VDW )=208.650 E(ELEC)=514.185 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2894.032 E(kin)=7214.548 temperature=502.669 | | Etotal =-10108.580 grad(E)=35.573 E(BOND)=2592.392 E(ANGL)=2201.185 | | E(DIHE)=1446.309 E(IMPR)=202.545 E(VDW )=469.421 E(ELEC)=-17057.863 | | E(HARM)=0.000 E(CDIH)=11.589 E(NCS )=0.000 E(NOE )=25.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2883.939 E(kin)=7178.078 temperature=500.128 | | Etotal =-10062.016 grad(E)=35.973 E(BOND)=2680.686 E(ANGL)=2188.159 | | E(DIHE)=1445.528 E(IMPR)=208.377 E(VDW )=523.079 E(ELEC)=-17150.226 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=26.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.441 E(kin)=45.249 temperature=3.153 | | Etotal =48.728 grad(E)=0.351 E(BOND)=44.553 E(ANGL)=43.998 | | E(DIHE)=10.162 E(IMPR)=4.419 E(VDW )=39.518 E(ELEC)=48.190 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=2.013 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3008.313 E(kin)=7166.208 temperature=499.301 | | Etotal =-10174.522 grad(E)=36.093 E(BOND)=2697.672 E(ANGL)=2201.302 | | E(DIHE)=1457.355 E(IMPR)=205.804 E(VDW )=481.079 E(ELEC)=-17258.953 | | E(HARM)=0.000 E(CDIH)=16.269 E(NCS )=0.000 E(NOE )=24.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=422.892 E(kin)=61.390 temperature=4.277 | | Etotal =399.042 grad(E)=0.535 E(BOND)=55.177 E(ANGL)=68.540 | | E(DIHE)=17.956 E(IMPR)=15.487 E(VDW )=205.306 E(ELEC)=505.739 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=5.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2798.369 E(kin)=7225.303 temperature=503.418 | | Etotal =-10023.673 grad(E)=35.582 E(BOND)=2712.208 E(ANGL)=2147.978 | | E(DIHE)=1453.712 E(IMPR)=204.771 E(VDW )=370.963 E(ELEC)=-16951.484 | | E(HARM)=0.000 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=25.924 | | 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)=-2841.703 E(kin)=7164.325 temperature=499.170 | | Etotal =-10006.028 grad(E)=36.008 E(BOND)=2677.926 E(ANGL)=2212.887 | | E(DIHE)=1450.774 E(IMPR)=211.824 E(VDW )=425.189 E(ELEC)=-17026.229 | | E(HARM)=0.000 E(CDIH)=16.425 E(NCS )=0.000 E(NOE )=25.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.723 E(kin)=48.426 temperature=3.374 | | Etotal =54.817 grad(E)=0.346 E(BOND)=41.852 E(ANGL)=59.274 | | E(DIHE)=8.170 E(IMPR)=7.282 E(VDW )=25.937 E(ELEC)=38.660 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=2.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3002.760 E(kin)=7166.146 temperature=499.296 | | Etotal =-10168.905 grad(E)=36.090 E(BOND)=2697.013 E(ANGL)=2201.688 | | E(DIHE)=1457.136 E(IMPR)=206.005 E(VDW )=479.216 E(ELEC)=-17251.195 | | E(HARM)=0.000 E(CDIH)=16.274 E(NCS )=0.000 E(NOE )=24.958 | | 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 1500 steps ----------------------- | E(kin)+E(total)=416.896 E(kin)=61.003 temperature=4.250 | | Etotal =393.627 grad(E)=0.530 E(BOND)=54.900 E(ANGL)=68.283 | | E(DIHE)=17.756 E(IMPR)=15.322 E(VDW )=202.160 E(ELEC)=499.040 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=5.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2808.019 E(kin)=7127.955 temperature=496.636 | | Etotal =-9935.973 grad(E)=35.893 E(BOND)=2682.279 E(ANGL)=2160.268 | | E(DIHE)=1447.949 E(IMPR)=201.707 E(VDW )=446.184 E(ELEC)=-16910.882 | | E(HARM)=0.000 E(CDIH)=12.128 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)=-2846.781 E(kin)=7175.646 temperature=499.958 | | Etotal =-10022.427 grad(E)=35.980 E(BOND)=2672.851 E(ANGL)=2165.253 | | E(DIHE)=1448.130 E(IMPR)=196.779 E(VDW )=366.857 E(ELEC)=-16910.737 | | E(HARM)=0.000 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=22.204 | | 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)=28.665 E(kin)=50.892 temperature=3.546 | | Etotal =56.502 grad(E)=0.318 E(BOND)=48.105 E(ANGL)=43.624 | | E(DIHE)=14.051 E(IMPR)=7.165 E(VDW )=29.778 E(ELEC)=34.881 | | E(HARM)=0.000 E(CDIH)=4.775 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 1550 steps ----------------------------- | E(kin)+E(total)=-2997.728 E(kin)=7166.452 temperature=499.318 | | Etotal =-10164.180 grad(E)=36.087 E(BOND)=2696.234 E(ANGL)=2200.513 | | E(DIHE)=1456.846 E(IMPR)=205.707 E(VDW )=475.591 E(ELEC)=-17240.213 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=24.869 | | 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 1550 steps ----------------------- | E(kin)+E(total)=411.074 E(kin)=60.726 temperature=4.231 | | Etotal =388.222 grad(E)=0.525 E(BOND)=54.860 E(ANGL)=67.934 | | E(DIHE)=17.720 E(IMPR)=15.216 E(VDW )=199.932 E(ELEC)=494.636 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=5.140 | | 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 622386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2704.763 E(kin)=7126.049 temperature=496.503 | | Etotal =-9830.811 grad(E)=36.589 E(BOND)=2727.302 E(ANGL)=2239.266 | | E(DIHE)=1441.995 E(IMPR)=201.602 E(VDW )=380.321 E(ELEC)=-16865.726 | | E(HARM)=0.000 E(CDIH)=16.808 E(NCS )=0.000 E(NOE )=27.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2735.427 E(kin)=7164.789 temperature=499.202 | | Etotal =-9900.215 grad(E)=36.136 E(BOND)=2700.694 E(ANGL)=2185.409 | | E(DIHE)=1438.437 E(IMPR)=200.587 E(VDW )=423.089 E(ELEC)=-16889.968 | | E(HARM)=0.000 E(CDIH)=14.940 E(NCS )=0.000 E(NOE )=26.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.864 E(kin)=55.020 temperature=3.834 | | Etotal =54.047 grad(E)=0.292 E(BOND)=48.072 E(ANGL)=41.736 | | E(DIHE)=7.740 E(IMPR)=4.324 E(VDW )=25.424 E(ELEC)=42.497 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=3.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2989.531 E(kin)=7166.400 temperature=499.314 | | Etotal =-10155.931 grad(E)=36.088 E(BOND)=2696.373 E(ANGL)=2200.041 | | E(DIHE)=1456.270 E(IMPR)=205.547 E(VDW )=473.950 E(ELEC)=-17229.268 | | E(HARM)=0.000 E(CDIH)=16.231 E(NCS )=0.000 E(NOE )=24.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=407.188 E(kin)=60.557 temperature=4.219 | | Etotal =384.977 grad(E)=0.519 E(BOND)=54.666 E(ANGL)=67.321 | | E(DIHE)=17.786 E(IMPR)=15.022 E(VDW )=197.047 E(ELEC)=490.703 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=5.097 | | 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 620672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2715.756 E(kin)=7136.030 temperature=497.198 | | Etotal =-9851.786 grad(E)=36.749 E(BOND)=2739.042 E(ANGL)=2214.515 | | E(DIHE)=1451.516 E(IMPR)=214.743 E(VDW )=355.213 E(ELEC)=-16863.527 | | E(HARM)=0.000 E(CDIH)=11.160 E(NCS )=0.000 E(NOE )=25.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2710.995 E(kin)=7179.832 temperature=500.250 | | Etotal =-9890.827 grad(E)=36.124 E(BOND)=2691.823 E(ANGL)=2193.379 | | E(DIHE)=1448.484 E(IMPR)=218.085 E(VDW )=358.999 E(ELEC)=-16844.869 | | E(HARM)=0.000 E(CDIH)=17.224 E(NCS )=0.000 E(NOE )=26.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.518 E(kin)=53.424 temperature=3.722 | | Etotal =57.766 grad(E)=0.454 E(BOND)=41.986 E(ANGL)=50.897 | | E(DIHE)=9.591 E(IMPR)=6.490 E(VDW )=30.447 E(ELEC)=39.000 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=2.626 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2981.091 E(kin)=7166.807 temperature=499.343 | | Etotal =-10147.898 grad(E)=36.089 E(BOND)=2696.235 E(ANGL)=2199.839 | | E(DIHE)=1456.034 E(IMPR)=205.927 E(VDW )=470.467 E(ELEC)=-17217.619 | | E(HARM)=0.000 E(CDIH)=16.261 E(NCS )=0.000 E(NOE )=24.957 | | 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 1650 steps ----------------------- | E(kin)+E(total)=403.817 E(kin)=60.397 temperature=4.208 | | Etotal =381.946 grad(E)=0.517 E(BOND)=54.331 E(ANGL)=66.892 | | E(DIHE)=17.644 E(IMPR)=14.991 E(VDW )=195.108 E(ELEC)=487.730 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=5.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2694.905 E(kin)=7268.864 temperature=506.453 | | Etotal =-9963.769 grad(E)=36.077 E(BOND)=2684.234 E(ANGL)=2156.033 | | E(DIHE)=1460.931 E(IMPR)=217.984 E(VDW )=368.905 E(ELEC)=-16884.968 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=22.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2712.967 E(kin)=7175.284 temperature=499.933 | | Etotal =-9888.251 grad(E)=36.170 E(BOND)=2689.106 E(ANGL)=2165.594 | | E(DIHE)=1453.159 E(IMPR)=212.189 E(VDW )=348.521 E(ELEC)=-16798.316 | | E(HARM)=0.000 E(CDIH)=16.791 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.462 E(kin)=65.792 temperature=4.584 | | Etotal =68.031 grad(E)=0.484 E(BOND)=52.687 E(ANGL)=49.233 | | E(DIHE)=4.644 E(IMPR)=5.671 E(VDW )=29.183 E(ELEC)=31.494 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=3.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2973.205 E(kin)=7167.057 temperature=499.360 | | Etotal =-10140.261 grad(E)=36.092 E(BOND)=2696.026 E(ANGL)=2198.831 | | E(DIHE)=1455.950 E(IMPR)=206.111 E(VDW )=466.880 E(ELEC)=-17205.287 | | E(HARM)=0.000 E(CDIH)=16.277 E(NCS )=0.000 E(NOE )=24.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=400.417 E(kin)=60.580 temperature=4.221 | | Etotal =379.015 grad(E)=0.516 E(BOND)=54.297 E(ANGL)=66.691 | | E(DIHE)=17.408 E(IMPR)=14.838 E(VDW )=193.383 E(ELEC)=485.729 | | E(HARM)=0.000 E(CDIH)=5.185 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 619191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2787.069 E(kin)=7191.444 temperature=501.059 | | Etotal =-9978.514 grad(E)=35.851 E(BOND)=2724.927 E(ANGL)=2063.603 | | E(DIHE)=1438.531 E(IMPR)=212.798 E(VDW )=504.991 E(ELEC)=-16974.532 | | E(HARM)=0.000 E(CDIH)=15.026 E(NCS )=0.000 E(NOE )=36.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2739.191 E(kin)=7185.823 temperature=500.667 | | Etotal =-9925.014 grad(E)=36.169 E(BOND)=2670.864 E(ANGL)=2183.632 | | E(DIHE)=1443.514 E(IMPR)=217.561 E(VDW )=406.144 E(ELEC)=-16889.250 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=26.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.873 E(kin)=63.474 temperature=4.423 | | Etotal =67.448 grad(E)=0.408 E(BOND)=60.745 E(ANGL)=53.725 | | E(DIHE)=13.061 E(IMPR)=4.906 E(VDW )=44.472 E(ELEC)=45.161 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2966.519 E(kin)=7167.593 temperature=499.397 | | Etotal =-10134.111 grad(E)=36.094 E(BOND)=2695.307 E(ANGL)=2198.397 | | E(DIHE)=1455.594 E(IMPR)=206.439 E(VDW )=465.145 E(ELEC)=-17196.257 | | E(HARM)=0.000 E(CDIH)=16.280 E(NCS )=0.000 E(NOE )=24.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=396.597 E(kin)=60.745 temperature=4.232 | | Etotal =375.452 grad(E)=0.514 E(BOND)=54.652 E(ANGL)=66.405 | | E(DIHE)=17.422 E(IMPR)=14.772 E(VDW )=191.017 E(ELEC)=481.687 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2734.432 E(kin)=7218.995 temperature=502.979 | | Etotal =-9953.427 grad(E)=35.546 E(BOND)=2649.288 E(ANGL)=2107.092 | | E(DIHE)=1460.639 E(IMPR)=212.852 E(VDW )=399.524 E(ELEC)=-16843.663 | | E(HARM)=0.000 E(CDIH)=21.525 E(NCS )=0.000 E(NOE )=39.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2744.574 E(kin)=7169.011 temperature=499.496 | | Etotal =-9913.585 grad(E)=36.171 E(BOND)=2681.130 E(ANGL)=2159.688 | | E(DIHE)=1439.277 E(IMPR)=204.805 E(VDW )=463.585 E(ELEC)=-16907.981 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=30.664 | | 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)=19.008 E(kin)=58.286 temperature=4.061 | | Etotal =58.505 grad(E)=0.422 E(BOND)=45.839 E(ANGL)=46.045 | | E(DIHE)=11.723 E(IMPR)=6.854 E(VDW )=36.243 E(ELEC)=29.385 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2960.354 E(kin)=7167.632 temperature=499.400 | | Etotal =-10127.986 grad(E)=36.096 E(BOND)=2694.913 E(ANGL)=2197.322 | | E(DIHE)=1455.141 E(IMPR)=206.393 E(VDW )=465.102 E(ELEC)=-17188.249 | | E(HARM)=0.000 E(CDIH)=16.252 E(NCS )=0.000 E(NOE )=25.141 | | 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 1800 steps ----------------------- | E(kin)+E(total)=392.760 E(kin)=60.678 temperature=4.228 | | Etotal =372.098 grad(E)=0.512 E(BOND)=54.477 E(ANGL)=66.230 | | E(DIHE)=17.496 E(IMPR)=14.612 E(VDW )=188.442 E(ELEC)=477.331 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=5.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2588.992 E(kin)=7210.126 temperature=502.361 | | Etotal =-9799.118 grad(E)=36.114 E(BOND)=2670.134 E(ANGL)=2227.120 | | E(DIHE)=1431.706 E(IMPR)=222.005 E(VDW )=382.726 E(ELEC)=-16783.973 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=31.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2634.430 E(kin)=7159.717 temperature=498.849 | | Etotal =-9794.148 grad(E)=36.213 E(BOND)=2690.142 E(ANGL)=2198.962 | | E(DIHE)=1441.568 E(IMPR)=206.944 E(VDW )=396.912 E(ELEC)=-16771.833 | | E(HARM)=0.000 E(CDIH)=13.274 E(NCS )=0.000 E(NOE )=29.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.545 E(kin)=50.922 temperature=3.548 | | Etotal =67.289 grad(E)=0.423 E(BOND)=40.432 E(ANGL)=56.539 | | E(DIHE)=7.688 E(IMPR)=8.311 E(VDW )=26.218 E(ELEC)=35.936 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=5.134 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2951.545 E(kin)=7167.418 temperature=499.385 | | Etotal =-10118.963 grad(E)=36.099 E(BOND)=2694.784 E(ANGL)=2197.366 | | E(DIHE)=1454.774 E(IMPR)=206.408 E(VDW )=463.259 E(ELEC)=-17176.995 | | E(HARM)=0.000 E(CDIH)=16.171 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=391.100 E(kin)=60.449 temperature=4.212 | | Etotal =371.171 grad(E)=0.510 E(BOND)=54.151 E(ANGL)=65.987 | | E(DIHE)=17.444 E(IMPR)=14.478 E(VDW )=186.257 E(ELEC)=475.691 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=5.172 | | 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 617290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2679.464 E(kin)=7219.508 temperature=503.014 | | Etotal =-9898.972 grad(E)=36.120 E(BOND)=2642.422 E(ANGL)=2228.931 | | E(DIHE)=1437.490 E(IMPR)=205.889 E(VDW )=368.430 E(ELEC)=-16824.585 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=26.502 | | 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)=-2649.962 E(kin)=7188.877 temperature=500.880 | | Etotal =-9838.838 grad(E)=36.106 E(BOND)=2671.786 E(ANGL)=2213.329 | | E(DIHE)=1429.390 E(IMPR)=217.129 E(VDW )=402.387 E(ELEC)=-16818.456 | | E(HARM)=0.000 E(CDIH)=16.025 E(NCS )=0.000 E(NOE )=29.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.751 E(kin)=50.970 temperature=3.551 | | Etotal =50.195 grad(E)=0.336 E(BOND)=44.647 E(ANGL)=37.649 | | E(DIHE)=8.911 E(IMPR)=8.287 E(VDW )=27.683 E(ELEC)=32.480 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2943.608 E(kin)=7167.983 temperature=499.424 | | Etotal =-10111.591 grad(E)=36.099 E(BOND)=2694.179 E(ANGL)=2197.786 | | E(DIHE)=1454.106 E(IMPR)=206.690 E(VDW )=461.657 E(ELEC)=-17167.560 | | E(HARM)=0.000 E(CDIH)=16.167 E(NCS )=0.000 E(NOE )=25.382 | | 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 1900 steps ----------------------- | E(kin)+E(total)=388.943 E(kin)=60.316 temperature=4.203 | | Etotal =369.079 grad(E)=0.506 E(BOND)=54.048 E(ANGL)=65.449 | | E(DIHE)=17.745 E(IMPR)=14.452 E(VDW )=184.103 E(ELEC)=472.915 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=5.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2704.429 E(kin)=7149.728 temperature=498.153 | | Etotal =-9854.157 grad(E)=36.270 E(BOND)=2642.443 E(ANGL)=2249.792 | | E(DIHE)=1443.071 E(IMPR)=216.155 E(VDW )=468.563 E(ELEC)=-16916.630 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=30.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2722.162 E(kin)=7178.003 temperature=500.123 | | Etotal =-9900.165 grad(E)=36.035 E(BOND)=2660.863 E(ANGL)=2188.611 | | E(DIHE)=1439.888 E(IMPR)=213.584 E(VDW )=381.070 E(ELEC)=-16832.173 | | E(HARM)=0.000 E(CDIH)=17.839 E(NCS )=0.000 E(NOE )=30.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.789 E(kin)=53.262 temperature=3.711 | | Etotal =55.454 grad(E)=0.339 E(BOND)=48.480 E(ANGL)=33.466 | | E(DIHE)=9.775 E(IMPR)=5.058 E(VDW )=34.963 E(ELEC)=45.662 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=5.425 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2937.930 E(kin)=7168.240 temperature=499.442 | | Etotal =-10106.170 grad(E)=36.098 E(BOND)=2693.325 E(ANGL)=2197.551 | | E(DIHE)=1453.742 E(IMPR)=206.867 E(VDW )=459.591 E(ELEC)=-17158.960 | | E(HARM)=0.000 E(CDIH)=16.210 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=385.537 E(kin)=60.167 temperature=4.192 | | Etotal =365.954 grad(E)=0.502 E(BOND)=54.169 E(ANGL)=64.843 | | E(DIHE)=17.729 E(IMPR)=14.330 E(VDW )=182.259 E(ELEC)=469.870 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2691.560 E(kin)=7099.794 temperature=494.673 | | Etotal =-9791.354 grad(E)=36.330 E(BOND)=2657.614 E(ANGL)=2212.062 | | E(DIHE)=1426.462 E(IMPR)=217.658 E(VDW )=315.514 E(ELEC)=-16672.995 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=40.544 | | 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)=-2736.218 E(kin)=7173.666 temperature=499.820 | | Etotal =-9909.884 grad(E)=35.967 E(BOND)=2640.591 E(ANGL)=2224.447 | | E(DIHE)=1430.656 E(IMPR)=210.863 E(VDW )=372.474 E(ELEC)=-16830.530 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=26.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.983 E(kin)=66.013 temperature=4.599 | | Etotal =81.499 grad(E)=0.220 E(BOND)=45.786 E(ANGL)=31.609 | | E(DIHE)=8.351 E(IMPR)=6.712 E(VDW )=48.450 E(ELEC)=66.918 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=4.982 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2932.888 E(kin)=7168.375 temperature=499.452 | | Etotal =-10101.263 grad(E)=36.094 E(BOND)=2692.006 E(ANGL)=2198.223 | | E(DIHE)=1453.165 E(IMPR)=206.967 E(VDW )=457.413 E(ELEC)=-17150.749 | | E(HARM)=0.000 E(CDIH)=16.179 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 2000 steps ----------------------- | E(kin)+E(total)=382.090 E(kin)=60.326 temperature=4.203 | | Etotal =362.876 grad(E)=0.498 E(BOND)=54.599 E(ANGL)=64.359 | | E(DIHE)=17.921 E(IMPR)=14.203 E(VDW )=180.642 E(ELEC)=466.904 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=5.251 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4815 SELRPN: 0 atoms have been selected out of 4815 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.00885 0.02123 0.04212 ang. mom. [amu A/ps] : 77045.65449 29946.02119 80890.95674 kin. ener. [Kcal/mol] : 0.66263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/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 12535 exclusions, 4287 interactions(1-4) and 8248 GB exclusions NBONDS: found 615667 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)=-237.112 E(kin)=7243.551 temperature=504.690 | | Etotal =-7480.664 grad(E)=46.319 E(BOND)=3874.148 E(ANGL)=2268.181 | | E(DIHE)=2377.436 E(IMPR)=304.721 E(VDW )=315.514 E(ELEC)=-16672.995 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=40.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1626.957 E(kin)=7254.499 temperature=505.452 | | Etotal =-8881.456 grad(E)=39.896 E(BOND)=2804.691 E(ANGL)=2087.638 | | E(DIHE)=2277.545 E(IMPR)=254.294 E(VDW )=363.635 E(ELEC)=-16722.768 | | E(HARM)=0.000 E(CDIH)=21.434 E(NCS )=0.000 E(NOE )=32.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1293.301 E(kin)=7337.473 temperature=511.234 | | Etotal =-8630.773 grad(E)=40.610 E(BOND)=2886.686 E(ANGL)=2161.600 | | E(DIHE)=2295.042 E(IMPR)=273.864 E(VDW )=311.676 E(ELEC)=-16612.554 | | E(HARM)=0.000 E(CDIH)=17.910 E(NCS )=0.000 E(NOE )=35.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=314.577 E(kin)=229.194 temperature=15.969 | | Etotal =196.369 grad(E)=1.237 E(BOND)=131.765 E(ANGL)=80.142 | | E(DIHE)=21.189 E(IMPR)=12.772 E(VDW )=29.258 E(ELEC)=64.268 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=5.077 | | 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 615801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1673.488 E(kin)=7228.117 temperature=503.614 | | Etotal =-8901.605 grad(E)=39.485 E(BOND)=2756.754 E(ANGL)=2089.826 | | E(DIHE)=2257.227 E(IMPR)=251.382 E(VDW )=481.075 E(ELEC)=-16798.650 | | E(HARM)=0.000 E(CDIH)=30.787 E(NCS )=0.000 E(NOE )=29.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1677.603 E(kin)=7180.680 temperature=500.309 | | Etotal =-8858.283 grad(E)=39.923 E(BOND)=2795.565 E(ANGL)=2095.726 | | E(DIHE)=2275.094 E(IMPR)=252.777 E(VDW )=376.708 E(ELEC)=-16703.490 | | E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=31.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.978 E(kin)=67.877 temperature=4.729 | | Etotal =67.322 grad(E)=0.368 E(BOND)=62.150 E(ANGL)=38.515 | | E(DIHE)=12.741 E(IMPR)=9.468 E(VDW )=33.852 E(ELEC)=42.510 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=5.502 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1485.452 E(kin)=7259.076 temperature=505.771 | | Etotal =-8744.528 grad(E)=40.266 E(BOND)=2841.125 E(ANGL)=2128.663 | | E(DIHE)=2285.068 E(IMPR)=263.321 E(VDW )=344.192 E(ELEC)=-16658.022 | | E(HARM)=0.000 E(CDIH)=17.974 E(NCS )=0.000 E(NOE )=33.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=294.390 E(kin)=186.319 temperature=12.982 | | Etotal =185.706 grad(E)=0.975 E(BOND)=112.641 E(ANGL)=70.978 | | E(DIHE)=20.128 E(IMPR)=15.412 E(VDW )=45.369 E(ELEC)=70.966 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=5.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1807.985 E(kin)=7239.109 temperature=504.380 | | Etotal =-9047.094 grad(E)=39.130 E(BOND)=2661.446 E(ANGL)=2101.445 | | E(DIHE)=2267.212 E(IMPR)=269.992 E(VDW )=414.437 E(ELEC)=-16809.238 | | E(HARM)=0.000 E(CDIH)=21.089 E(NCS )=0.000 E(NOE )=26.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1752.626 E(kin)=7193.871 temperature=501.228 | | Etotal =-8946.497 grad(E)=39.774 E(BOND)=2786.996 E(ANGL)=2110.269 | | E(DIHE)=2255.067 E(IMPR)=256.908 E(VDW )=496.834 E(ELEC)=-16900.436 | | E(HARM)=0.000 E(CDIH)=18.395 E(NCS )=0.000 E(NOE )=29.470 | | 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)=53.703 E(kin)=59.235 temperature=4.127 | | Etotal =76.366 grad(E)=0.417 E(BOND)=59.917 E(ANGL)=34.858 | | E(DIHE)=9.230 E(IMPR)=8.418 E(VDW )=66.303 E(ELEC)=56.326 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1574.510 E(kin)=7237.341 temperature=504.257 | | Etotal =-8811.851 grad(E)=40.102 E(BOND)=2823.082 E(ANGL)=2122.532 | | E(DIHE)=2275.068 E(IMPR)=261.183 E(VDW )=395.073 E(ELEC)=-16738.827 | | E(HARM)=0.000 E(CDIH)=18.114 E(NCS )=0.000 E(NOE )=31.924 | | 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 150 steps ----------------------- | E(kin)+E(total)=273.132 E(kin)=158.926 temperature=11.073 | | Etotal =184.390 grad(E)=0.864 E(BOND)=101.521 E(ANGL)=61.958 | | E(DIHE)=22.327 E(IMPR)=13.825 E(VDW )=89.528 E(ELEC)=132.188 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1777.454 E(kin)=7147.936 temperature=498.028 | | Etotal =-8925.390 grad(E)=39.115 E(BOND)=2682.538 E(ANGL)=2091.386 | | E(DIHE)=2287.723 E(IMPR)=239.547 E(VDW )=389.053 E(ELEC)=-16658.669 | | E(HARM)=0.000 E(CDIH)=16.963 E(NCS )=0.000 E(NOE )=26.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1761.650 E(kin)=7170.636 temperature=499.609 | | Etotal =-8932.285 grad(E)=39.649 E(BOND)=2771.856 E(ANGL)=2109.306 | | E(DIHE)=2275.003 E(IMPR)=252.249 E(VDW )=423.164 E(ELEC)=-16811.710 | | E(HARM)=0.000 E(CDIH)=17.635 E(NCS )=0.000 E(NOE )=30.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.333 E(kin)=53.409 temperature=3.721 | | Etotal =51.670 grad(E)=0.300 E(BOND)=49.401 E(ANGL)=37.087 | | E(DIHE)=10.801 E(IMPR)=9.944 E(VDW )=18.065 E(ELEC)=60.678 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=6.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1621.295 E(kin)=7220.665 temperature=503.095 | | Etotal =-8841.960 grad(E)=39.989 E(BOND)=2810.275 E(ANGL)=2119.225 | | E(DIHE)=2275.051 E(IMPR)=258.950 E(VDW )=402.096 E(ELEC)=-16757.048 | | E(HARM)=0.000 E(CDIH)=17.995 E(NCS )=0.000 E(NOE )=31.496 | | 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 200 steps ----------------------- | E(kin)+E(total)=250.262 E(kin)=143.145 temperature=9.974 | | Etotal =169.961 grad(E)=0.788 E(BOND)=93.979 E(ANGL)=57.059 | | E(DIHE)=20.076 E(IMPR)=13.529 E(VDW )=79.000 E(ELEC)=122.563 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.02037 -0.00125 -0.02257 ang. mom. [amu A/ps] : -82242.93106 -80015.36608 122932.70366 kin. ener. [Kcal/mol] : 0.26636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2095.815 E(kin)=6733.521 temperature=469.154 | | Etotal =-8829.335 grad(E)=38.453 E(BOND)=2623.280 E(ANGL)=2150.879 | | E(DIHE)=2287.723 E(IMPR)=335.366 E(VDW )=389.053 E(ELEC)=-16658.669 | | E(HARM)=0.000 E(CDIH)=16.963 E(NCS )=0.000 E(NOE )=26.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2387.645 E(kin)=6795.322 temperature=473.460 | | Etotal =-9182.966 grad(E)=36.672 E(BOND)=2395.497 E(ANGL)=1947.782 | | E(DIHE)=2273.526 E(IMPR)=290.893 E(VDW )=245.234 E(ELEC)=-16387.046 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=38.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2363.613 E(kin)=6851.635 temperature=477.383 | | Etotal =-9215.248 grad(E)=36.739 E(BOND)=2473.305 E(ANGL)=1958.884 | | E(DIHE)=2263.976 E(IMPR)=302.323 E(VDW )=324.962 E(ELEC)=-16581.991 | | E(HARM)=0.000 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=29.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.985 E(kin)=83.811 temperature=5.840 | | Etotal =76.843 grad(E)=0.541 E(BOND)=53.964 E(ANGL)=59.113 | | E(DIHE)=8.586 E(IMPR)=9.613 E(VDW )=36.516 E(ELEC)=74.790 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2294.943 E(kin)=6808.945 temperature=474.409 | | Etotal =-9103.889 grad(E)=36.881 E(BOND)=2448.489 E(ANGL)=1998.237 | | E(DIHE)=2250.420 E(IMPR)=297.733 E(VDW )=349.827 E(ELEC)=-16509.937 | | E(HARM)=0.000 E(CDIH)=19.549 E(NCS )=0.000 E(NOE )=41.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.345 E(kin)=6805.975 temperature=474.202 | | Etotal =-9155.320 grad(E)=36.812 E(BOND)=2468.160 E(ANGL)=1961.564 | | E(DIHE)=2261.995 E(IMPR)=283.465 E(VDW )=308.051 E(ELEC)=-16486.422 | | E(HARM)=0.000 E(CDIH)=17.610 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 50 steps ----------------------- | E(kin)+E(total)=37.412 E(kin)=39.318 temperature=2.739 | | Etotal =54.323 grad(E)=0.212 E(BOND)=36.661 E(ANGL)=29.507 | | E(DIHE)=9.383 E(IMPR)=8.132 E(VDW )=64.438 E(ELEC)=35.587 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2356.479 E(kin)=6828.805 temperature=475.792 | | Etotal =-9185.284 grad(E)=36.775 E(BOND)=2470.732 E(ANGL)=1960.224 | | E(DIHE)=2262.986 E(IMPR)=292.894 E(VDW )=316.506 E(ELEC)=-16534.207 | | E(HARM)=0.000 E(CDIH)=15.892 E(NCS )=0.000 E(NOE )=29.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=68.629 E(kin)=69.328 temperature=4.830 | | Etotal =72.977 grad(E)=0.413 E(BOND)=46.202 E(ANGL)=46.736 | | E(DIHE)=9.048 E(IMPR)=12.969 E(VDW )=53.050 E(ELEC)=75.587 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=5.476 | | 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 612339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2311.715 E(kin)=6873.391 temperature=478.899 | | Etotal =-9185.106 grad(E)=37.007 E(BOND)=2451.477 E(ANGL)=1988.122 | | E(DIHE)=2257.865 E(IMPR)=281.950 E(VDW )=301.716 E(ELEC)=-16517.085 | | E(HARM)=0.000 E(CDIH)=14.344 E(NCS )=0.000 E(NOE )=36.505 | | 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)=-2298.149 E(kin)=6821.960 temperature=475.316 | | Etotal =-9120.109 grad(E)=36.858 E(BOND)=2480.056 E(ANGL)=1962.333 | | E(DIHE)=2263.281 E(IMPR)=287.998 E(VDW )=424.451 E(ELEC)=-16584.773 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.827 E(kin)=33.995 temperature=2.369 | | Etotal =35.593 grad(E)=0.212 E(BOND)=41.478 E(ANGL)=26.191 | | E(DIHE)=8.338 E(IMPR)=4.590 E(VDW )=55.468 E(ELEC)=45.064 | | E(HARM)=0.000 E(CDIH)=5.125 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)=-2337.036 E(kin)=6826.524 temperature=475.633 | | Etotal =-9163.559 grad(E)=36.803 E(BOND)=2473.840 E(ANGL)=1960.927 | | E(DIHE)=2263.084 E(IMPR)=291.262 E(VDW )=352.488 E(ELEC)=-16551.062 | | E(HARM)=0.000 E(CDIH)=16.353 E(NCS )=0.000 E(NOE )=29.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=62.730 E(kin)=59.999 temperature=4.180 | | Etotal =70.119 grad(E)=0.361 E(BOND)=44.899 E(ANGL)=41.059 | | E(DIHE)=8.819 E(IMPR)=11.157 E(VDW )=74.102 E(ELEC)=71.092 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=5.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2274.749 E(kin)=6817.622 temperature=475.013 | | Etotal =-9092.371 grad(E)=37.189 E(BOND)=2551.393 E(ANGL)=2002.934 | | E(DIHE)=2296.892 E(IMPR)=291.184 E(VDW )=345.787 E(ELEC)=-16625.995 | | E(HARM)=0.000 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=30.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.636 E(kin)=6812.107 temperature=474.629 | | Etotal =-9106.743 grad(E)=36.794 E(BOND)=2475.113 E(ANGL)=1975.042 | | E(DIHE)=2273.471 E(IMPR)=294.618 E(VDW )=338.825 E(ELEC)=-16513.582 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=33.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.509 E(kin)=46.696 temperature=3.254 | | Etotal =60.663 grad(E)=0.273 E(BOND)=42.449 E(ANGL)=26.776 | | E(DIHE)=11.411 E(IMPR)=13.326 E(VDW )=34.919 E(ELEC)=47.831 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2326.436 E(kin)=6822.919 temperature=475.382 | | Etotal =-9149.355 grad(E)=36.801 E(BOND)=2474.158 E(ANGL)=1964.456 | | E(DIHE)=2265.681 E(IMPR)=292.101 E(VDW )=349.072 E(ELEC)=-16541.692 | | E(HARM)=0.000 E(CDIH)=16.220 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 200 steps ----------------------- | E(kin)+E(total)=61.333 E(kin)=57.306 temperature=3.993 | | Etotal =72.200 grad(E)=0.341 E(BOND)=44.302 E(ANGL)=38.483 | | E(DIHE)=10.541 E(IMPR)=11.826 E(VDW )=66.770 E(ELEC)=68.014 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=5.201 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.06619 0.01725 -0.02158 ang. mom. [amu A/ps] : 166434.89514 -68010.74160-181791.00134 kin. ener. [Kcal/mol] : 1.48014 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2461.110 E(kin)=6513.016 temperature=453.790 | | Etotal =-8974.126 grad(E)=36.666 E(BOND)=2499.105 E(ANGL)=2056.993 | | E(DIHE)=2296.892 E(IMPR)=407.657 E(VDW )=345.787 E(ELEC)=-16625.995 | | E(HARM)=0.000 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=30.731 | | 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 611956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3011.499 E(kin)=6509.864 temperature=453.570 | | Etotal =-9521.364 grad(E)=34.595 E(BOND)=2214.229 E(ANGL)=1859.763 | | E(DIHE)=2261.170 E(IMPR)=319.841 E(VDW )=263.777 E(ELEC)=-16485.538 | | E(HARM)=0.000 E(CDIH)=19.781 E(NCS )=0.000 E(NOE )=25.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2893.211 E(kin)=6524.173 temperature=454.567 | | Etotal =-9417.384 grad(E)=34.762 E(BOND)=2231.315 E(ANGL)=1884.581 | | E(DIHE)=2279.077 E(IMPR)=339.936 E(VDW )=323.960 E(ELEC)=-16521.275 | | E(HARM)=0.000 E(CDIH)=14.427 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.441 E(kin)=85.541 temperature=5.960 | | Etotal =84.292 grad(E)=0.401 E(BOND)=44.608 E(ANGL)=41.885 | | E(DIHE)=14.580 E(IMPR)=20.609 E(VDW )=38.188 E(ELEC)=63.917 | | E(HARM)=0.000 E(CDIH)=3.476 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 | ------------------------------------------------------------------------------- NBONDS: found 611795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2989.988 E(kin)=6555.901 temperature=456.778 | | Etotal =-9545.889 grad(E)=34.293 E(BOND)=2218.852 E(ANGL)=1827.775 | | E(DIHE)=2258.099 E(IMPR)=314.523 E(VDW )=343.544 E(ELEC)=-16550.770 | | E(HARM)=0.000 E(CDIH)=11.179 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2987.716 E(kin)=6456.254 temperature=449.835 | | Etotal =-9443.970 grad(E)=34.654 E(BOND)=2219.394 E(ANGL)=1852.524 | | E(DIHE)=2268.628 E(IMPR)=305.818 E(VDW )=328.215 E(ELEC)=-16460.699 | | E(HARM)=0.000 E(CDIH)=15.883 E(NCS )=0.000 E(NOE )=26.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.380 E(kin)=46.067 temperature=3.210 | | Etotal =53.850 grad(E)=0.199 E(BOND)=46.625 E(ANGL)=38.099 | | E(DIHE)=9.878 E(IMPR)=4.366 E(VDW )=40.849 E(ELEC)=46.871 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2940.464 E(kin)=6490.213 temperature=452.201 | | Etotal =-9430.677 grad(E)=34.708 E(BOND)=2225.355 E(ANGL)=1868.553 | | E(DIHE)=2273.852 E(IMPR)=322.877 E(VDW )=326.088 E(ELEC)=-16490.987 | | E(HARM)=0.000 E(CDIH)=15.155 E(NCS )=0.000 E(NOE )=28.430 | | 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)=114.190 E(kin)=76.635 temperature=5.340 | | Etotal =71.967 grad(E)=0.321 E(BOND)=46.015 E(ANGL)=43.126 | | E(DIHE)=13.504 E(IMPR)=22.647 E(VDW )=39.598 E(ELEC)=63.706 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3068.894 E(kin)=6419.226 temperature=447.255 | | Etotal =-9488.120 grad(E)=34.748 E(BOND)=2217.464 E(ANGL)=1846.478 | | E(DIHE)=2258.774 E(IMPR)=297.772 E(VDW )=384.770 E(ELEC)=-16539.628 | | E(HARM)=0.000 E(CDIH)=15.225 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3015.696 E(kin)=6466.233 temperature=450.531 | | Etotal =-9481.929 grad(E)=34.670 E(BOND)=2228.298 E(ANGL)=1834.713 | | E(DIHE)=2270.361 E(IMPR)=298.106 E(VDW )=369.036 E(ELEC)=-16519.739 | | E(HARM)=0.000 E(CDIH)=12.602 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.859 E(kin)=39.899 temperature=2.780 | | Etotal =54.822 grad(E)=0.261 E(BOND)=32.828 E(ANGL)=30.670 | | E(DIHE)=8.517 E(IMPR)=6.839 E(VDW )=25.374 E(ELEC)=64.356 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=3.370 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2965.541 E(kin)=6482.220 temperature=451.644 | | Etotal =-9447.761 grad(E)=34.696 E(BOND)=2226.336 E(ANGL)=1857.273 | | E(DIHE)=2272.689 E(IMPR)=314.620 E(VDW )=340.404 E(ELEC)=-16500.571 | | E(HARM)=0.000 E(CDIH)=14.304 E(NCS )=0.000 E(NOE )=27.186 | | 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 150 steps ----------------------- | E(kin)+E(total)=101.997 E(kin)=67.630 temperature=4.712 | | Etotal =70.981 grad(E)=0.303 E(BOND)=42.104 E(ANGL)=42.520 | | E(DIHE)=12.185 E(IMPR)=22.224 E(VDW )=40.864 E(ELEC)=65.345 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=4.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2999.752 E(kin)=6426.273 temperature=447.746 | | Etotal =-9426.025 grad(E)=34.861 E(BOND)=2222.629 E(ANGL)=1860.200 | | E(DIHE)=2259.121 E(IMPR)=309.027 E(VDW )=415.387 E(ELEC)=-16553.903 | | E(HARM)=0.000 E(CDIH)=24.874 E(NCS )=0.000 E(NOE )=36.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3018.567 E(kin)=6450.436 temperature=449.430 | | Etotal =-9469.003 grad(E)=34.667 E(BOND)=2224.127 E(ANGL)=1871.719 | | E(DIHE)=2261.021 E(IMPR)=310.046 E(VDW )=356.452 E(ELEC)=-16535.523 | | E(HARM)=0.000 E(CDIH)=14.469 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)=16.383 E(kin)=44.257 temperature=3.084 | | Etotal =44.104 grad(E)=0.345 E(BOND)=39.191 E(ANGL)=39.035 | | E(DIHE)=8.145 E(IMPR)=10.896 E(VDW )=25.019 E(ELEC)=41.390 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=4.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2978.797 E(kin)=6474.274 temperature=451.091 | | Etotal =-9453.071 grad(E)=34.688 E(BOND)=2225.784 E(ANGL)=1860.884 | | E(DIHE)=2269.772 E(IMPR)=313.476 E(VDW )=344.416 E(ELEC)=-16509.309 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=27.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.635 E(kin)=64.105 temperature=4.466 | | Etotal =65.952 grad(E)=0.314 E(BOND)=41.406 E(ANGL)=42.143 | | E(DIHE)=12.388 E(IMPR)=20.100 E(VDW )=38.173 E(ELEC)=62.127 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=4.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.02304 0.02741 -0.00299 ang. mom. [amu A/ps] : 106376.32041-112462.95899 71712.00898 kin. ener. [Kcal/mol] : 0.37135 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3202.217 E(kin)=6093.342 temperature=424.550 | | Etotal =-9295.559 grad(E)=34.508 E(BOND)=2178.632 E(ANGL)=1911.053 | | E(DIHE)=2259.121 E(IMPR)=432.638 E(VDW )=415.387 E(ELEC)=-16553.903 | | E(HARM)=0.000 E(CDIH)=24.874 E(NCS )=0.000 E(NOE )=36.641 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3615.478 E(kin)=6106.498 temperature=425.466 | | Etotal =-9721.976 grad(E)=33.595 E(BOND)=2100.934 E(ANGL)=1785.690 | | E(DIHE)=2265.948 E(IMPR)=317.479 E(VDW )=420.757 E(ELEC)=-16650.683 | | E(HARM)=0.000 E(CDIH)=9.882 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3484.171 E(kin)=6151.328 temperature=428.590 | | Etotal =-9635.499 grad(E)=33.494 E(BOND)=2105.286 E(ANGL)=1794.876 | | E(DIHE)=2266.382 E(IMPR)=354.124 E(VDW )=408.435 E(ELEC)=-16606.681 | | E(HARM)=0.000 E(CDIH)=14.003 E(NCS )=0.000 E(NOE )=28.077 | | 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)=110.777 E(kin)=62.167 temperature=4.331 | | Etotal =90.804 grad(E)=0.372 E(BOND)=55.801 E(ANGL)=51.707 | | E(DIHE)=6.743 E(IMPR)=27.395 E(VDW )=26.322 E(ELEC)=39.347 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=4.337 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3744.823 E(kin)=6125.341 temperature=426.779 | | Etotal =-9870.164 grad(E)=33.130 E(BOND)=2131.606 E(ANGL)=1790.365 | | E(DIHE)=2310.043 E(IMPR)=325.261 E(VDW )=385.902 E(ELEC)=-16851.495 | | E(HARM)=0.000 E(CDIH)=14.683 E(NCS )=0.000 E(NOE )=23.471 | | 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)=-3684.237 E(kin)=6114.225 temperature=426.005 | | Etotal =-9798.462 grad(E)=33.205 E(BOND)=2084.798 E(ANGL)=1755.313 | | E(DIHE)=2289.475 E(IMPR)=327.868 E(VDW )=421.674 E(ELEC)=-16713.073 | | E(HARM)=0.000 E(CDIH)=12.132 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.760 E(kin)=39.417 temperature=2.746 | | Etotal =53.677 grad(E)=0.277 E(BOND)=43.105 E(ANGL)=31.840 | | E(DIHE)=12.561 E(IMPR)=11.571 E(VDW )=20.944 E(ELEC)=62.971 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=3.730 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3584.204 E(kin)=6132.776 temperature=427.297 | | Etotal =-9716.980 grad(E)=33.350 E(BOND)=2095.042 E(ANGL)=1775.094 | | E(DIHE)=2277.929 E(IMPR)=340.996 E(VDW )=415.054 E(ELEC)=-16659.877 | | E(HARM)=0.000 E(CDIH)=13.067 E(NCS )=0.000 E(NOE )=25.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.685 E(kin)=55.258 temperature=3.850 | | Etotal =110.465 grad(E)=0.358 E(BOND)=50.901 E(ANGL)=47.275 | | E(DIHE)=15.328 E(IMPR)=24.790 E(VDW )=24.689 E(ELEC)=74.743 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3804.617 E(kin)=6112.994 temperature=425.919 | | Etotal =-9917.612 grad(E)=32.842 E(BOND)=2121.487 E(ANGL)=1763.396 | | E(DIHE)=2270.067 E(IMPR)=322.164 E(VDW )=430.833 E(ELEC)=-16863.720 | | E(HARM)=0.000 E(CDIH)=15.141 E(NCS )=0.000 E(NOE )=23.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3811.878 E(kin)=6106.694 temperature=425.480 | | Etotal =-9918.572 grad(E)=32.996 E(BOND)=2063.706 E(ANGL)=1752.280 | | E(DIHE)=2278.345 E(IMPR)=323.218 E(VDW )=405.525 E(ELEC)=-16777.885 | | E(HARM)=0.000 E(CDIH)=13.519 E(NCS )=0.000 E(NOE )=22.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.319 E(kin)=44.635 temperature=3.110 | | Etotal =38.746 grad(E)=0.184 E(BOND)=36.788 E(ANGL)=34.433 | | E(DIHE)=12.249 E(IMPR)=13.845 E(VDW )=28.756 E(ELEC)=42.332 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3660.095 E(kin)=6124.082 temperature=426.691 | | Etotal =-9784.178 grad(E)=33.232 E(BOND)=2084.596 E(ANGL)=1767.490 | | E(DIHE)=2278.068 E(IMPR)=335.070 E(VDW )=411.878 E(ELEC)=-16699.213 | | E(HARM)=0.000 E(CDIH)=13.218 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.224 E(kin)=53.394 temperature=3.720 | | Etotal =132.915 grad(E)=0.353 E(BOND)=48.955 E(ANGL)=44.731 | | E(DIHE)=14.376 E(IMPR)=23.320 E(VDW )=26.499 E(ELEC)=86.119 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=4.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3887.796 E(kin)=6113.980 temperature=425.988 | | Etotal =-10001.776 grad(E)=32.693 E(BOND)=2054.821 E(ANGL)=1728.674 | | E(DIHE)=2275.898 E(IMPR)=335.071 E(VDW )=346.394 E(ELEC)=-16787.552 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=30.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3869.965 E(kin)=6109.782 temperature=425.695 | | Etotal =-9979.747 grad(E)=32.917 E(BOND)=2058.654 E(ANGL)=1728.770 | | E(DIHE)=2276.469 E(IMPR)=319.534 E(VDW )=393.890 E(ELEC)=-16799.924 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=30.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.233 E(kin)=29.729 temperature=2.071 | | Etotal =34.614 grad(E)=0.201 E(BOND)=36.397 E(ANGL)=27.192 | | E(DIHE)=12.312 E(IMPR)=7.080 E(VDW )=39.576 E(ELEC)=42.313 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=5.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3712.563 E(kin)=6120.507 temperature=426.442 | | Etotal =-9833.070 grad(E)=33.153 E(BOND)=2078.111 E(ANGL)=1757.810 | | E(DIHE)=2277.668 E(IMPR)=331.186 E(VDW )=407.381 E(ELEC)=-16724.391 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=26.046 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.168 E(kin)=48.964 temperature=3.412 | | Etotal =143.947 grad(E)=0.350 E(BOND)=47.485 E(ANGL)=44.346 | | E(DIHE)=13.906 E(IMPR)=21.579 E(VDW )=31.287 E(ELEC)=88.948 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=5.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.04045 0.05000 0.07786 ang. mom. [amu A/ps] : 41868.38528 -74856.97524 11614.14941 kin. ener. [Kcal/mol] : 2.93388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4023.519 E(kin)=5831.459 temperature=406.303 | | Etotal =-9854.978 grad(E)=32.475 E(BOND)=2017.401 E(ANGL)=1778.864 | | E(DIHE)=2275.898 E(IMPR)=469.100 E(VDW )=346.394 E(ELEC)=-16787.552 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=30.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4425.261 E(kin)=5727.778 temperature=399.079 | | Etotal =-10153.039 grad(E)=31.883 E(BOND)=1937.508 E(ANGL)=1697.947 | | E(DIHE)=2250.616 E(IMPR)=337.649 E(VDW )=420.214 E(ELEC)=-16840.418 | | E(HARM)=0.000 E(CDIH)=22.239 E(NCS )=0.000 E(NOE )=21.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4320.290 E(kin)=5787.718 temperature=403.255 | | Etotal =-10108.008 grad(E)=31.933 E(BOND)=1975.464 E(ANGL)=1655.264 | | E(DIHE)=2263.959 E(IMPR)=350.329 E(VDW )=410.998 E(ELEC)=-16808.694 | | E(HARM)=0.000 E(CDIH)=14.133 E(NCS )=0.000 E(NOE )=30.539 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.494 E(kin)=54.377 temperature=3.789 | | Etotal =87.965 grad(E)=0.259 E(BOND)=38.832 E(ANGL)=42.499 | | E(DIHE)=14.298 E(IMPR)=28.924 E(VDW )=22.805 E(ELEC)=26.778 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=5.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4560.866 E(kin)=5726.806 temperature=399.011 | | Etotal =-10287.672 grad(E)=31.783 E(BOND)=1969.015 E(ANGL)=1655.610 | | E(DIHE)=2279.226 E(IMPR)=323.611 E(VDW )=477.999 E(ELEC)=-17044.228 | | E(HARM)=0.000 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=30.511 | | 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)=-4501.925 E(kin)=5757.952 temperature=401.182 | | Etotal =-10259.877 grad(E)=31.699 E(BOND)=1957.065 E(ANGL)=1636.479 | | E(DIHE)=2271.417 E(IMPR)=331.518 E(VDW )=431.005 E(ELEC)=-16929.901 | | E(HARM)=0.000 E(CDIH)=17.030 E(NCS )=0.000 E(NOE )=25.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.772 E(kin)=32.874 temperature=2.290 | | Etotal =44.571 grad(E)=0.164 E(BOND)=26.230 E(ANGL)=40.599 | | E(DIHE)=11.778 E(IMPR)=9.250 E(VDW )=31.687 E(ELEC)=76.684 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4411.107 E(kin)=5772.835 temperature=402.218 | | Etotal =-10183.943 grad(E)=31.816 E(BOND)=1966.264 E(ANGL)=1645.871 | | E(DIHE)=2267.688 E(IMPR)=340.924 E(VDW )=421.002 E(ELEC)=-16869.297 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=28.024 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.664 E(kin)=47.332 temperature=3.298 | | Etotal =103.093 grad(E)=0.246 E(BOND)=34.389 E(ANGL)=42.608 | | E(DIHE)=13.619 E(IMPR)=23.443 E(VDW )=29.362 E(ELEC)=83.496 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4485.405 E(kin)=5695.291 temperature=396.816 | | Etotal =-10180.696 grad(E)=32.258 E(BOND)=1976.866 E(ANGL)=1696.843 | | E(DIHE)=2274.855 E(IMPR)=340.726 E(VDW )=454.278 E(ELEC)=-16978.856 | | E(HARM)=0.000 E(CDIH)=18.908 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4538.790 E(kin)=5732.231 temperature=399.389 | | Etotal =-10271.021 grad(E)=31.655 E(BOND)=1950.260 E(ANGL)=1620.523 | | E(DIHE)=2278.948 E(IMPR)=332.463 E(VDW )=426.830 E(ELEC)=-16922.134 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=29.016 | | 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)=26.074 E(kin)=33.371 temperature=2.325 | | Etotal =44.528 grad(E)=0.267 E(BOND)=32.878 E(ANGL)=35.245 | | E(DIHE)=7.962 E(IMPR)=9.367 E(VDW )=29.231 E(ELEC)=40.846 | | E(HARM)=0.000 E(CDIH)=3.309 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)=-4453.668 E(kin)=5759.301 temperature=401.275 | | Etotal =-10212.969 grad(E)=31.762 E(BOND)=1960.930 E(ANGL)=1637.422 | | E(DIHE)=2271.441 E(IMPR)=338.103 E(VDW )=422.945 E(ELEC)=-16886.909 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=28.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.305 E(kin)=47.235 temperature=3.291 | | Etotal =97.116 grad(E)=0.264 E(BOND)=34.722 E(ANGL)=42.037 | | E(DIHE)=13.151 E(IMPR)=20.286 E(VDW )=29.447 E(ELEC)=76.317 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=5.401 | | 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 620323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4603.158 E(kin)=5804.189 temperature=404.403 | | Etotal =-10407.347 grad(E)=31.361 E(BOND)=1909.756 E(ANGL)=1613.585 | | E(DIHE)=2268.679 E(IMPR)=342.311 E(VDW )=470.957 E(ELEC)=-17062.617 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=36.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4504.255 E(kin)=5757.081 temperature=401.121 | | Etotal =-10261.336 grad(E)=31.719 E(BOND)=1967.954 E(ANGL)=1642.466 | | E(DIHE)=2277.728 E(IMPR)=338.148 E(VDW )=507.687 E(ELEC)=-17036.518 | | E(HARM)=0.000 E(CDIH)=12.643 E(NCS )=0.000 E(NOE )=28.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.021 E(kin)=42.321 temperature=2.949 | | Etotal =67.124 grad(E)=0.414 E(BOND)=33.131 E(ANGL)=34.178 | | E(DIHE)=7.210 E(IMPR)=9.611 E(VDW )=25.686 E(ELEC)=50.182 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=3.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4466.315 E(kin)=5758.746 temperature=401.237 | | Etotal =-10225.061 grad(E)=31.751 E(BOND)=1962.686 E(ANGL)=1638.683 | | E(DIHE)=2273.013 E(IMPR)=338.114 E(VDW )=444.130 E(ELEC)=-16924.311 | | E(HARM)=0.000 E(CDIH)=14.220 E(NCS )=0.000 E(NOE )=28.405 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.732 E(kin)=46.065 temperature=3.210 | | Etotal =92.944 grad(E)=0.309 E(BOND)=34.466 E(ANGL)=40.276 | | E(DIHE)=12.253 E(IMPR)=18.214 E(VDW )=46.495 E(ELEC)=95.888 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=4.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.04678 0.00220 -0.06061 ang. mom. [amu A/ps] : -93928.08019 72946.07921 48568.60923 kin. ener. [Kcal/mol] : 1.68793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4924.370 E(kin)=5332.995 temperature=371.573 | | Etotal =-10257.365 grad(E)=31.230 E(BOND)=1877.736 E(ANGL)=1658.662 | | E(DIHE)=2268.679 E(IMPR)=479.236 E(VDW )=470.957 E(ELEC)=-17062.617 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=36.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5238.661 E(kin)=5383.289 temperature=375.077 | | Etotal =-10621.950 grad(E)=30.797 E(BOND)=1848.146 E(ANGL)=1585.449 | | E(DIHE)=2293.023 E(IMPR)=324.419 E(VDW )=475.080 E(ELEC)=-17180.464 | | E(HARM)=0.000 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=23.565 | | 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)=-5136.755 E(kin)=5422.993 temperature=377.843 | | Etotal =-10559.748 grad(E)=30.531 E(BOND)=1838.430 E(ANGL)=1557.290 | | E(DIHE)=2275.210 E(IMPR)=347.051 E(VDW )=481.527 E(ELEC)=-17102.047 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=29.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.598 E(kin)=50.708 temperature=3.533 | | Etotal =97.991 grad(E)=0.408 E(BOND)=42.907 E(ANGL)=39.818 | | E(DIHE)=13.174 E(IMPR)=32.485 E(VDW )=22.008 E(ELEC)=32.815 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=3.299 | | 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 621207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5438.449 E(kin)=5379.550 temperature=374.817 | | Etotal =-10818.000 grad(E)=30.069 E(BOND)=1832.111 E(ANGL)=1517.103 | | E(DIHE)=2279.919 E(IMPR)=297.169 E(VDW )=541.167 E(ELEC)=-17327.485 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=31.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5322.458 E(kin)=5404.878 temperature=376.581 | | Etotal =-10727.336 grad(E)=30.217 E(BOND)=1825.150 E(ANGL)=1520.206 | | E(DIHE)=2285.498 E(IMPR)=321.289 E(VDW )=510.276 E(ELEC)=-17233.276 | | E(HARM)=0.000 E(CDIH)=13.895 E(NCS )=0.000 E(NOE )=29.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.646 E(kin)=38.703 temperature=2.697 | | Etotal =80.114 grad(E)=0.332 E(BOND)=36.979 E(ANGL)=30.723 | | E(DIHE)=7.535 E(IMPR)=9.753 E(VDW )=30.000 E(ELEC)=50.963 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5229.607 E(kin)=5413.935 temperature=377.212 | | Etotal =-10643.542 grad(E)=30.374 E(BOND)=1831.790 E(ANGL)=1538.748 | | E(DIHE)=2280.354 E(IMPR)=334.170 E(VDW )=495.901 E(ELEC)=-17167.662 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=29.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.871 E(kin)=46.007 temperature=3.206 | | Etotal =122.604 grad(E)=0.404 E(BOND)=40.599 E(ANGL)=40.106 | | E(DIHE)=11.900 E(IMPR)=27.223 E(VDW )=29.980 E(ELEC)=78.373 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=4.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5302.918 E(kin)=5407.786 temperature=376.784 | | Etotal =-10710.704 grad(E)=30.191 E(BOND)=1795.915 E(ANGL)=1536.909 | | E(DIHE)=2284.720 E(IMPR)=318.335 E(VDW )=484.078 E(ELEC)=-17175.975 | | E(HARM)=0.000 E(CDIH)=16.822 E(NCS )=0.000 E(NOE )=28.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5393.505 E(kin)=5366.041 temperature=373.875 | | Etotal =-10759.546 grad(E)=30.113 E(BOND)=1811.165 E(ANGL)=1510.021 | | E(DIHE)=2273.506 E(IMPR)=316.213 E(VDW )=482.361 E(ELEC)=-17192.372 | | E(HARM)=0.000 E(CDIH)=15.352 E(NCS )=0.000 E(NOE )=24.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.379 E(kin)=28.574 temperature=1.991 | | Etotal =56.040 grad(E)=0.107 E(BOND)=36.625 E(ANGL)=22.313 | | E(DIHE)=7.898 E(IMPR)=12.418 E(VDW )=20.565 E(ELEC)=53.606 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5284.239 E(kin)=5397.970 temperature=376.100 | | Etotal =-10682.210 grad(E)=30.287 E(BOND)=1824.915 E(ANGL)=1529.172 | | E(DIHE)=2278.071 E(IMPR)=328.184 E(VDW )=491.388 E(ELEC)=-17175.898 | | E(HARM)=0.000 E(CDIH)=14.203 E(NCS )=0.000 E(NOE )=27.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.923 E(kin)=46.830 temperature=3.263 | | Etotal =118.568 grad(E)=0.357 E(BOND)=40.504 E(ANGL)=37.705 | | E(DIHE)=11.208 E(IMPR)=24.842 E(VDW )=27.945 E(ELEC)=72.031 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=4.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5439.432 E(kin)=5370.332 temperature=374.174 | | Etotal =-10809.764 grad(E)=30.248 E(BOND)=1784.300 E(ANGL)=1515.842 | | E(DIHE)=2275.480 E(IMPR)=315.372 E(VDW )=451.307 E(ELEC)=-17207.940 | | E(HARM)=0.000 E(CDIH)=23.666 E(NCS )=0.000 E(NOE )=32.210 | | 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)=-5404.176 E(kin)=5398.707 temperature=376.151 | | Etotal =-10802.883 grad(E)=30.084 E(BOND)=1812.057 E(ANGL)=1507.435 | | E(DIHE)=2277.818 E(IMPR)=316.593 E(VDW )=486.522 E(ELEC)=-17247.126 | | E(HARM)=0.000 E(CDIH)=15.203 E(NCS )=0.000 E(NOE )=28.615 | | 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)=47.467 E(kin)=34.563 temperature=2.408 | | Etotal =45.285 grad(E)=0.181 E(BOND)=30.890 E(ANGL)=27.865 | | E(DIHE)=8.907 E(IMPR)=9.768 E(VDW )=33.874 E(ELEC)=42.429 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5314.224 E(kin)=5398.154 temperature=376.113 | | Etotal =-10712.378 grad(E)=30.236 E(BOND)=1821.701 E(ANGL)=1523.738 | | E(DIHE)=2278.008 E(IMPR)=325.287 E(VDW )=490.171 E(ELEC)=-17193.705 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=27.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.498 E(kin)=44.085 temperature=3.072 | | Etotal =117.417 grad(E)=0.334 E(BOND)=38.729 E(ANGL)=36.728 | | E(DIHE)=10.680 E(IMPR)=22.625 E(VDW )=29.614 E(ELEC)=72.750 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.01445 0.06411 0.00189 ang. mom. [amu A/ps] : 167895.75585-100884.41481 101448.47930 kin. ener. [Kcal/mol] : 1.24377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5715.326 E(kin)=4958.619 temperature=345.489 | | Etotal =-10673.945 grad(E)=30.159 E(BOND)=1750.141 E(ANGL)=1559.671 | | E(DIHE)=2275.480 E(IMPR)=441.521 E(VDW )=451.307 E(ELEC)=-17207.940 | | E(HARM)=0.000 E(CDIH)=23.666 E(NCS )=0.000 E(NOE )=32.210 | | 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 621996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6085.304 E(kin)=5090.331 temperature=354.665 | | Etotal =-11175.636 grad(E)=29.068 E(BOND)=1653.379 E(ANGL)=1414.897 | | E(DIHE)=2293.078 E(IMPR)=306.295 E(VDW )=531.368 E(ELEC)=-17421.075 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=29.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5948.465 E(kin)=5070.832 temperature=353.307 | | Etotal =-11019.298 grad(E)=29.481 E(BOND)=1731.871 E(ANGL)=1456.507 | | E(DIHE)=2287.673 E(IMPR)=344.474 E(VDW )=458.882 E(ELEC)=-17344.721 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=33.721 | | 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)=123.092 E(kin)=45.057 temperature=3.139 | | Etotal =108.716 grad(E)=0.385 E(BOND)=40.834 E(ANGL)=39.766 | | E(DIHE)=10.368 E(IMPR)=32.596 E(VDW )=20.051 E(ELEC)=70.773 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=3.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6174.490 E(kin)=5098.688 temperature=355.248 | | Etotal =-11273.178 grad(E)=28.732 E(BOND)=1707.468 E(ANGL)=1373.503 | | E(DIHE)=2289.943 E(IMPR)=311.679 E(VDW )=523.741 E(ELEC)=-17522.164 | | E(HARM)=0.000 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=29.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6156.343 E(kin)=5034.300 temperature=350.761 | | Etotal =-11190.643 grad(E)=29.240 E(BOND)=1721.983 E(ANGL)=1421.594 | | E(DIHE)=2279.646 E(IMPR)=312.840 E(VDW )=544.362 E(ELEC)=-17513.325 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=28.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.562 E(kin)=32.915 temperature=2.293 | | Etotal =44.047 grad(E)=0.333 E(BOND)=37.236 E(ANGL)=30.019 | | E(DIHE)=7.429 E(IMPR)=7.810 E(VDW )=20.582 E(ELEC)=33.667 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=4.052 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6052.404 E(kin)=5052.566 temperature=352.034 | | Etotal =-11104.970 grad(E)=29.360 E(BOND)=1726.927 E(ANGL)=1439.050 | | E(DIHE)=2283.659 E(IMPR)=328.657 E(VDW )=501.622 E(ELEC)=-17429.023 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=31.101 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.882 E(kin)=43.479 temperature=3.029 | | Etotal =119.245 grad(E)=0.379 E(BOND)=39.388 E(ANGL)=39.319 | | E(DIHE)=9.872 E(IMPR)=28.494 E(VDW )=47.324 E(ELEC)=100.886 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=4.645 | | 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 625921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6301.059 E(kin)=5042.051 temperature=351.302 | | Etotal =-11343.110 grad(E)=28.617 E(BOND)=1676.863 E(ANGL)=1387.768 | | E(DIHE)=2276.491 E(IMPR)=303.791 E(VDW )=531.269 E(ELEC)=-17575.094 | | E(HARM)=0.000 E(CDIH)=13.128 E(NCS )=0.000 E(NOE )=42.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6293.622 E(kin)=5037.498 temperature=350.984 | | Etotal =-11331.120 grad(E)=29.039 E(BOND)=1711.027 E(ANGL)=1399.296 | | E(DIHE)=2274.086 E(IMPR)=308.576 E(VDW )=545.901 E(ELEC)=-17612.880 | | E(HARM)=0.000 E(CDIH)=13.022 E(NCS )=0.000 E(NOE )=29.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.378 E(kin)=41.142 temperature=2.867 | | Etotal =49.156 grad(E)=0.364 E(BOND)=33.728 E(ANGL)=27.924 | | E(DIHE)=6.786 E(IMPR)=7.888 E(VDW )=9.470 E(ELEC)=37.363 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=5.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6132.810 E(kin)=5047.543 temperature=351.684 | | Etotal =-11180.353 grad(E)=29.253 E(BOND)=1721.627 E(ANGL)=1425.799 | | E(DIHE)=2280.468 E(IMPR)=321.963 E(VDW )=516.382 E(ELEC)=-17490.309 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=30.685 | | 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)=162.534 E(kin)=43.301 temperature=3.017 | | Etotal =147.141 grad(E)=0.404 E(BOND)=38.336 E(ANGL)=40.519 | | E(DIHE)=10.034 E(IMPR)=25.527 E(VDW )=44.256 E(ELEC)=121.501 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=4.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6174.709 E(kin)=5015.402 temperature=349.445 | | Etotal =-11190.111 grad(E)=29.171 E(BOND)=1685.006 E(ANGL)=1436.919 | | E(DIHE)=2279.602 E(IMPR)=336.637 E(VDW )=600.178 E(ELEC)=-17572.633 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=30.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6230.300 E(kin)=5007.973 temperature=348.927 | | Etotal =-11238.273 grad(E)=29.068 E(BOND)=1700.691 E(ANGL)=1414.563 | | E(DIHE)=2283.844 E(IMPR)=321.461 E(VDW )=517.465 E(ELEC)=-17517.082 | | E(HARM)=0.000 E(CDIH)=11.207 E(NCS )=0.000 E(NOE )=29.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.043 E(kin)=34.357 temperature=2.394 | | Etotal =37.104 grad(E)=0.212 E(BOND)=31.396 E(ANGL)=22.348 | | E(DIHE)=5.142 E(IMPR)=19.903 E(VDW )=33.064 E(ELEC)=42.285 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=3.948 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6157.183 E(kin)=5037.651 temperature=350.995 | | Etotal =-11194.833 grad(E)=29.207 E(BOND)=1716.393 E(ANGL)=1422.990 | | E(DIHE)=2281.312 E(IMPR)=321.838 E(VDW )=516.653 E(ELEC)=-17497.002 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=30.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.443 E(kin)=44.664 temperature=3.112 | | Etotal =131.190 grad(E)=0.374 E(BOND)=37.826 E(ANGL)=37.146 | | E(DIHE)=9.179 E(IMPR)=24.244 E(VDW )=41.743 E(ELEC)=107.951 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=4.666 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.03341 0.01598 -0.03081 ang. mom. [amu A/ps] : 204331.95848 42158.47584 86930.04153 kin. ener. [Kcal/mol] : 0.66774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6375.585 E(kin)=4666.449 temperature=325.132 | | Etotal =-11042.034 grad(E)=29.278 E(BOND)=1655.074 E(ANGL)=1480.274 | | E(DIHE)=2279.602 E(IMPR)=471.292 E(VDW )=600.178 E(ELEC)=-17572.633 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=30.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6889.370 E(kin)=4700.271 temperature=327.488 | | Etotal =-11589.641 grad(E)=28.202 E(BOND)=1573.458 E(ANGL)=1348.594 | | E(DIHE)=2276.766 E(IMPR)=293.797 E(VDW )=500.002 E(ELEC)=-17631.826 | | E(HARM)=0.000 E(CDIH)=18.140 E(NCS )=0.000 E(NOE )=31.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6695.954 E(kin)=4727.950 temperature=329.417 | | Etotal =-11423.904 grad(E)=28.470 E(BOND)=1652.992 E(ANGL)=1378.181 | | E(DIHE)=2284.254 E(IMPR)=332.835 E(VDW )=520.391 E(ELEC)=-17633.322 | | E(HARM)=0.000 E(CDIH)=12.985 E(NCS )=0.000 E(NOE )=27.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.728 E(kin)=41.541 temperature=2.894 | | Etotal =127.774 grad(E)=0.256 E(BOND)=36.767 E(ANGL)=31.353 | | E(DIHE)=6.575 E(IMPR)=37.082 E(VDW )=29.950 E(ELEC)=47.090 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7012.081 E(kin)=4656.726 temperature=324.454 | | Etotal =-11668.807 grad(E)=27.930 E(BOND)=1567.758 E(ANGL)=1310.148 | | E(DIHE)=2294.236 E(IMPR)=296.200 E(VDW )=585.584 E(ELEC)=-17760.348 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=27.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6981.127 E(kin)=4678.586 temperature=325.977 | | Etotal =-11659.714 grad(E)=28.043 E(BOND)=1625.093 E(ANGL)=1333.888 | | E(DIHE)=2273.420 E(IMPR)=303.595 E(VDW )=547.631 E(ELEC)=-17785.789 | | E(HARM)=0.000 E(CDIH)=13.384 E(NCS )=0.000 E(NOE )=29.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.567 E(kin)=33.820 temperature=2.356 | | Etotal =48.033 grad(E)=0.145 E(BOND)=40.935 E(ANGL)=19.003 | | E(DIHE)=7.901 E(IMPR)=10.183 E(VDW )=17.951 E(ELEC)=49.543 | | E(HARM)=0.000 E(CDIH)=3.591 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6838.541 E(kin)=4703.268 temperature=327.697 | | Etotal =-11541.809 grad(E)=28.256 E(BOND)=1639.042 E(ANGL)=1356.035 | | E(DIHE)=2278.837 E(IMPR)=318.215 E(VDW )=534.011 E(ELEC)=-17709.556 | | E(HARM)=0.000 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=28.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.424 E(kin)=45.210 temperature=3.150 | | Etotal =152.375 grad(E)=0.298 E(BOND)=41.332 E(ANGL)=34.096 | | E(DIHE)=9.065 E(IMPR)=30.873 E(VDW )=28.198 E(ELEC)=90.264 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7106.055 E(kin)=4744.784 temperature=330.590 | | Etotal =-11850.838 grad(E)=27.662 E(BOND)=1573.297 E(ANGL)=1310.462 | | E(DIHE)=2281.290 E(IMPR)=270.425 E(VDW )=595.099 E(ELEC)=-17926.957 | | E(HARM)=0.000 E(CDIH)=15.950 E(NCS )=0.000 E(NOE )=29.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7028.509 E(kin)=4678.295 temperature=325.957 | | Etotal =-11706.804 grad(E)=27.962 E(BOND)=1627.332 E(ANGL)=1324.869 | | E(DIHE)=2286.350 E(IMPR)=287.783 E(VDW )=621.979 E(ELEC)=-17904.331 | | E(HARM)=0.000 E(CDIH)=17.758 E(NCS )=0.000 E(NOE )=31.456 | | 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)=40.331 E(kin)=28.516 temperature=1.987 | | Etotal =56.981 grad(E)=0.160 E(BOND)=29.704 E(ANGL)=32.919 | | E(DIHE)=6.977 E(IMPR)=10.467 E(VDW )=23.565 E(ELEC)=57.185 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6901.863 E(kin)=4694.944 temperature=327.117 | | Etotal =-11596.807 grad(E)=28.158 E(BOND)=1635.139 E(ANGL)=1345.646 | | E(DIHE)=2281.341 E(IMPR)=308.071 E(VDW )=563.334 E(ELEC)=-17774.481 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=29.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.350 E(kin)=42.098 temperature=2.933 | | Etotal =150.369 grad(E)=0.295 E(BOND)=38.255 E(ANGL)=36.771 | | E(DIHE)=9.141 E(IMPR)=29.627 E(VDW )=49.344 E(ELEC)=122.279 | | E(HARM)=0.000 E(CDIH)=4.409 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 631764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7145.537 E(kin)=4638.686 temperature=323.197 | | Etotal =-11784.223 grad(E)=27.660 E(BOND)=1562.394 E(ANGL)=1302.560 | | E(DIHE)=2255.750 E(IMPR)=310.758 E(VDW )=573.002 E(ELEC)=-17829.369 | | E(HARM)=0.000 E(CDIH)=14.029 E(NCS )=0.000 E(NOE )=26.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7145.785 E(kin)=4666.433 temperature=325.131 | | Etotal =-11812.218 grad(E)=27.756 E(BOND)=1600.709 E(ANGL)=1321.003 | | E(DIHE)=2269.313 E(IMPR)=294.216 E(VDW )=576.679 E(ELEC)=-17917.541 | | E(HARM)=0.000 E(CDIH)=16.395 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.239 E(kin)=30.951 temperature=2.156 | | Etotal =29.609 grad(E)=0.144 E(BOND)=28.548 E(ANGL)=29.378 | | E(DIHE)=8.931 E(IMPR)=11.473 E(VDW )=11.146 E(ELEC)=41.698 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6962.844 E(kin)=4687.816 temperature=326.620 | | Etotal =-11650.660 grad(E)=28.058 E(BOND)=1626.531 E(ANGL)=1339.485 | | E(DIHE)=2278.334 E(IMPR)=304.607 E(VDW )=566.670 E(ELEC)=-17810.246 | | E(HARM)=0.000 E(CDIH)=15.130 E(NCS )=0.000 E(NOE )=28.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.114 E(kin)=41.486 temperature=2.891 | | Etotal =160.865 grad(E)=0.318 E(BOND)=39.034 E(ANGL)=36.657 | | E(DIHE)=10.475 E(IMPR)=26.967 E(VDW )=43.481 E(ELEC)=124.444 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=5.010 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.02515 -0.06750 -0.00896 ang. mom. [amu A/ps] : -22381.07721 -27194.10142 -77612.85160 kin. ener. [Kcal/mol] : 1.51588 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7379.675 E(kin)=4270.534 temperature=297.547 | | Etotal =-11650.209 grad(E)=27.869 E(BOND)=1535.007 E(ANGL)=1343.678 | | E(DIHE)=2255.750 E(IMPR)=431.042 E(VDW )=573.002 E(ELEC)=-17829.369 | | E(HARM)=0.000 E(CDIH)=14.029 E(NCS )=0.000 E(NOE )=26.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7799.476 E(kin)=4338.176 temperature=302.260 | | Etotal =-12137.652 grad(E)=26.884 E(BOND)=1529.093 E(ANGL)=1234.990 | | E(DIHE)=2284.372 E(IMPR)=288.157 E(VDW )=588.677 E(ELEC)=-18095.826 | | E(HARM)=0.000 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=21.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7602.615 E(kin)=4358.331 temperature=303.664 | | Etotal =-11960.946 grad(E)=27.273 E(BOND)=1582.442 E(ANGL)=1258.537 | | E(DIHE)=2273.141 E(IMPR)=313.664 E(VDW )=578.256 E(ELEC)=-18008.484 | | E(HARM)=0.000 E(CDIH)=14.208 E(NCS )=0.000 E(NOE )=27.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.357 E(kin)=26.735 temperature=1.863 | | Etotal =131.038 grad(E)=0.257 E(BOND)=28.346 E(ANGL)=22.535 | | E(DIHE)=7.613 E(IMPR)=30.838 E(VDW )=23.198 E(ELEC)=96.821 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7852.329 E(kin)=4316.518 temperature=300.751 | | Etotal =-12168.847 grad(E)=26.869 E(BOND)=1576.081 E(ANGL)=1195.013 | | E(DIHE)=2296.141 E(IMPR)=274.904 E(VDW )=661.436 E(ELEC)=-18210.019 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=22.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7840.600 E(kin)=4311.935 temperature=300.431 | | Etotal =-12152.535 grad(E)=26.938 E(BOND)=1562.879 E(ANGL)=1226.357 | | E(DIHE)=2287.203 E(IMPR)=285.882 E(VDW )=621.222 E(ELEC)=-18178.034 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=28.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.632 E(kin)=29.008 temperature=2.021 | | Etotal =32.688 grad(E)=0.215 E(BOND)=26.674 E(ANGL)=22.778 | | E(DIHE)=8.247 E(IMPR)=12.731 E(VDW )=19.851 E(ELEC)=29.386 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7721.608 E(kin)=4335.133 temperature=302.048 | | Etotal =-12056.741 grad(E)=27.105 E(BOND)=1572.661 E(ANGL)=1242.447 | | E(DIHE)=2280.172 E(IMPR)=299.773 E(VDW )=599.739 E(ELEC)=-18093.259 | | E(HARM)=0.000 E(CDIH)=13.668 E(NCS )=0.000 E(NOE )=28.059 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.915 E(kin)=36.280 temperature=2.528 | | Etotal =135.264 grad(E)=0.290 E(BOND)=29.209 E(ANGL)=27.789 | | E(DIHE)=10.603 E(IMPR)=27.377 E(VDW )=30.457 E(ELEC)=110.931 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=3.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7976.426 E(kin)=4313.922 temperature=300.570 | | Etotal =-12290.348 grad(E)=26.598 E(BOND)=1512.167 E(ANGL)=1173.307 | | E(DIHE)=2278.811 E(IMPR)=286.087 E(VDW )=711.512 E(ELEC)=-18298.485 | | E(HARM)=0.000 E(CDIH)=16.013 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7936.344 E(kin)=4320.216 temperature=301.008 | | Etotal =-12256.560 grad(E)=26.825 E(BOND)=1559.011 E(ANGL)=1198.385 | | E(DIHE)=2281.919 E(IMPR)=272.270 E(VDW )=694.170 E(ELEC)=-18303.539 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=29.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.125 E(kin)=33.798 temperature=2.355 | | Etotal =52.416 grad(E)=0.219 E(BOND)=23.484 E(ANGL)=25.481 | | E(DIHE)=6.653 E(IMPR)=14.315 E(VDW )=13.651 E(ELEC)=29.769 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=8.347 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7793.187 E(kin)=4330.161 temperature=301.701 | | Etotal =-12123.347 grad(E)=27.012 E(BOND)=1568.111 E(ANGL)=1227.760 | | E(DIHE)=2280.754 E(IMPR)=290.605 E(VDW )=631.216 E(ELEC)=-18163.352 | | E(HARM)=0.000 E(CDIH)=12.879 E(NCS )=0.000 E(NOE )=28.680 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.944 E(kin)=36.162 temperature=2.520 | | Etotal =148.277 grad(E)=0.299 E(BOND)=28.178 E(ANGL)=34.098 | | E(DIHE)=9.507 E(IMPR)=27.130 E(VDW )=51.596 E(ELEC)=135.371 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=5.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7970.164 E(kin)=4291.396 temperature=299.000 | | Etotal =-12261.560 grad(E)=26.833 E(BOND)=1534.972 E(ANGL)=1225.628 | | E(DIHE)=2266.579 E(IMPR)=292.153 E(VDW )=766.966 E(ELEC)=-18394.112 | | E(HARM)=0.000 E(CDIH)=13.460 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7990.081 E(kin)=4304.881 temperature=299.940 | | Etotal =-12294.963 grad(E)=26.740 E(BOND)=1555.003 E(ANGL)=1214.373 | | E(DIHE)=2270.270 E(IMPR)=293.661 E(VDW )=734.239 E(ELEC)=-18399.563 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=27.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.653 E(kin)=32.109 temperature=2.237 | | Etotal =35.560 grad(E)=0.259 E(BOND)=22.546 E(ANGL)=24.718 | | E(DIHE)=3.580 E(IMPR)=8.288 E(VDW )=14.887 E(ELEC)=30.629 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7842.410 E(kin)=4323.841 temperature=301.261 | | Etotal =-12166.251 grad(E)=26.944 E(BOND)=1564.834 E(ANGL)=1224.413 | | E(DIHE)=2278.133 E(IMPR)=291.369 E(VDW )=656.972 E(ELEC)=-18222.405 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=28.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.847 E(kin)=36.856 temperature=2.568 | | Etotal =149.426 grad(E)=0.313 E(BOND)=27.474 E(ANGL)=32.532 | | E(DIHE)=9.571 E(IMPR)=23.895 E(VDW )=63.577 E(ELEC)=156.334 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=5.373 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.08042 0.03383 0.01083 ang. mom. [amu A/ps] : 10142.45653 -16355.51690 18236.97714 kin. ener. [Kcal/mol] : 2.22345 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8106.610 E(kin)=4053.152 temperature=282.401 | | Etotal =-12159.763 grad(E)=27.107 E(BOND)=1508.990 E(ANGL)=1266.207 | | E(DIHE)=2266.579 E(IMPR)=379.353 E(VDW )=766.966 E(ELEC)=-18394.112 | | E(HARM)=0.000 E(CDIH)=13.460 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 | ------------------------------------------------------------------------------- NBONDS: found 636867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8630.367 E(kin)=3951.203 temperature=275.297 | | Etotal =-12581.570 grad(E)=25.902 E(BOND)=1454.197 E(ANGL)=1148.827 | | E(DIHE)=2277.598 E(IMPR)=273.862 E(VDW )=715.158 E(ELEC)=-18483.919 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=24.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8456.453 E(kin)=4008.695 temperature=279.303 | | Etotal =-12465.148 grad(E)=26.320 E(BOND)=1507.409 E(ANGL)=1175.352 | | E(DIHE)=2277.303 E(IMPR)=285.938 E(VDW )=723.331 E(ELEC)=-18470.691 | | E(HARM)=0.000 E(CDIH)=10.228 E(NCS )=0.000 E(NOE )=25.981 | | 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)=146.135 E(kin)=44.903 temperature=3.129 | | Etotal =109.177 grad(E)=0.262 E(BOND)=30.365 E(ANGL)=32.209 | | E(DIHE)=5.990 E(IMPR)=24.818 E(VDW )=14.969 E(ELEC)=41.059 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=3.774 | | 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 637197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8732.570 E(kin)=3966.083 temperature=276.334 | | Etotal =-12698.653 grad(E)=25.838 E(BOND)=1471.387 E(ANGL)=1138.029 | | E(DIHE)=2267.623 E(IMPR)=277.974 E(VDW )=781.055 E(ELEC)=-18670.134 | | E(HARM)=0.000 E(CDIH)=11.507 E(NCS )=0.000 E(NOE )=23.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8669.072 E(kin)=3959.838 temperature=275.899 | | Etotal =-12628.910 grad(E)=25.982 E(BOND)=1484.682 E(ANGL)=1143.594 | | E(DIHE)=2278.776 E(IMPR)=262.140 E(VDW )=748.640 E(ELEC)=-18583.072 | | E(HARM)=0.000 E(CDIH)=9.362 E(NCS )=0.000 E(NOE )=26.967 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.892 E(kin)=20.420 temperature=1.423 | | Etotal =37.855 grad(E)=0.121 E(BOND)=25.472 E(ANGL)=20.955 | | E(DIHE)=4.444 E(IMPR)=9.123 E(VDW )=34.477 E(ELEC)=60.453 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=5.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8562.763 E(kin)=3984.266 temperature=277.601 | | Etotal =-12547.029 grad(E)=26.151 E(BOND)=1496.045 E(ANGL)=1159.473 | | E(DIHE)=2278.039 E(IMPR)=274.039 E(VDW )=735.986 E(ELEC)=-18526.881 | | E(HARM)=0.000 E(CDIH)=9.795 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.561 E(kin)=42.584 temperature=2.967 | | Etotal =115.675 grad(E)=0.265 E(BOND)=30.241 E(ANGL)=31.471 | | E(DIHE)=5.325 E(IMPR)=22.162 E(VDW )=29.436 E(ELEC)=76.339 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=4.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8810.942 E(kin)=3977.272 temperature=277.114 | | Etotal =-12788.214 grad(E)=25.770 E(BOND)=1470.997 E(ANGL)=1120.101 | | E(DIHE)=2270.096 E(IMPR)=250.779 E(VDW )=720.938 E(ELEC)=-18662.009 | | E(HARM)=0.000 E(CDIH)=12.767 E(NCS )=0.000 E(NOE )=28.115 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8759.248 E(kin)=3956.786 temperature=275.686 | | Etotal =-12716.034 grad(E)=25.894 E(BOND)=1489.956 E(ANGL)=1143.427 | | E(DIHE)=2273.198 E(IMPR)=267.591 E(VDW )=788.688 E(ELEC)=-18718.097 | | E(HARM)=0.000 E(CDIH)=12.739 E(NCS )=0.000 E(NOE )=26.464 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.824 E(kin)=25.040 temperature=1.745 | | Etotal =37.161 grad(E)=0.163 E(BOND)=19.752 E(ANGL)=15.476 | | E(DIHE)=5.489 E(IMPR)=9.857 E(VDW )=25.083 E(ELEC)=34.717 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=4.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8628.258 E(kin)=3975.106 temperature=276.963 | | Etotal =-12603.364 grad(E)=26.065 E(BOND)=1494.016 E(ANGL)=1154.124 | | E(DIHE)=2276.426 E(IMPR)=271.890 E(VDW )=753.553 E(ELEC)=-18590.620 | | E(HARM)=0.000 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=26.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.885 E(kin)=39.821 temperature=2.775 | | Etotal =125.412 grad(E)=0.265 E(BOND)=27.349 E(ANGL)=28.237 | | E(DIHE)=5.844 E(IMPR)=19.211 E(VDW )=37.478 E(ELEC)=111.409 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=4.372 | | 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 639204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8732.317 E(kin)=3929.174 temperature=273.763 | | Etotal =-12661.491 grad(E)=25.982 E(BOND)=1450.015 E(ANGL)=1158.620 | | E(DIHE)=2266.913 E(IMPR)=283.323 E(VDW )=801.489 E(ELEC)=-18661.880 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=30.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8771.433 E(kin)=3936.062 temperature=274.242 | | Etotal =-12707.494 grad(E)=25.893 E(BOND)=1484.986 E(ANGL)=1135.557 | | E(DIHE)=2272.203 E(IMPR)=264.476 E(VDW )=752.217 E(ELEC)=-18655.129 | | E(HARM)=0.000 E(CDIH)=10.931 E(NCS )=0.000 E(NOE )=27.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.309 E(kin)=24.519 temperature=1.708 | | Etotal =37.691 grad(E)=0.145 E(BOND)=17.676 E(ANGL)=18.515 | | E(DIHE)=4.957 E(IMPR)=12.737 E(VDW )=28.981 E(ELEC)=33.948 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=5.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8664.052 E(kin)=3965.345 temperature=276.283 | | Etotal =-12629.397 grad(E)=26.022 E(BOND)=1491.758 E(ANGL)=1149.482 | | E(DIHE)=2275.370 E(IMPR)=270.036 E(VDW )=753.219 E(ELEC)=-18606.747 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=26.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.815 E(kin)=40.317 temperature=2.809 | | Etotal =119.098 grad(E)=0.252 E(BOND)=25.581 E(ANGL)=27.356 | | E(DIHE)=5.925 E(IMPR)=18.102 E(VDW )=35.550 E(ELEC)=101.870 | | E(HARM)=0.000 E(CDIH)=2.825 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] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.02274 0.00346 -0.02640 ang. mom. [amu A/ps] : 229415.00764 -50334.44940 -9744.31937 kin. ener. [Kcal/mol] : 0.35285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8930.049 E(kin)=3636.816 temperature=253.393 | | Etotal =-12566.865 grad(E)=26.452 E(BOND)=1426.126 E(ANGL)=1196.162 | | E(DIHE)=2266.913 E(IMPR)=364.296 E(VDW )=801.489 E(ELEC)=-18661.880 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=30.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9416.112 E(kin)=3635.563 temperature=253.305 | | Etotal =-13051.675 grad(E)=25.283 E(BOND)=1383.647 E(ANGL)=1072.018 | | E(DIHE)=2268.716 E(IMPR)=260.204 E(VDW )=732.187 E(ELEC)=-18804.370 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=24.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9240.198 E(kin)=3647.891 temperature=254.164 | | Etotal =-12888.089 grad(E)=25.450 E(BOND)=1416.633 E(ANGL)=1096.373 | | E(DIHE)=2268.512 E(IMPR)=273.058 E(VDW )=744.391 E(ELEC)=-18726.230 | | E(HARM)=0.000 E(CDIH)=12.191 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)=138.445 E(kin)=41.177 temperature=2.869 | | Etotal =114.110 grad(E)=0.334 E(BOND)=23.837 E(ANGL)=33.988 | | E(DIHE)=5.910 E(IMPR)=27.052 E(VDW )=33.168 E(ELEC)=34.529 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=3.029 | | 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 640746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9528.854 E(kin)=3631.760 temperature=253.040 | | Etotal =-13160.613 grad(E)=25.035 E(BOND)=1390.082 E(ANGL)=1064.118 | | E(DIHE)=2281.307 E(IMPR)=259.728 E(VDW )=821.133 E(ELEC)=-19010.910 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=25.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9482.291 E(kin)=3601.672 temperature=250.944 | | Etotal =-13083.963 grad(E)=25.007 E(BOND)=1393.048 E(ANGL)=1070.724 | | E(DIHE)=2269.778 E(IMPR)=265.050 E(VDW )=790.917 E(ELEC)=-18912.665 | | E(HARM)=0.000 E(CDIH)=11.634 E(NCS )=0.000 E(NOE )=27.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.872 E(kin)=24.325 temperature=1.695 | | Etotal =29.227 grad(E)=0.188 E(BOND)=15.844 E(ANGL)=18.922 | | E(DIHE)=5.674 E(IMPR)=11.819 E(VDW )=40.398 E(ELEC)=65.298 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=4.259 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9361.244 E(kin)=3624.782 temperature=252.554 | | Etotal =-12986.026 grad(E)=25.228 E(BOND)=1404.841 E(ANGL)=1083.549 | | E(DIHE)=2269.145 E(IMPR)=269.054 E(VDW )=767.654 E(ELEC)=-18819.447 | | E(HARM)=0.000 E(CDIH)=11.913 E(NCS )=0.000 E(NOE )=27.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.191 E(kin)=40.959 temperature=2.854 | | Etotal =128.566 grad(E)=0.350 E(BOND)=23.424 E(ANGL)=30.349 | | E(DIHE)=5.828 E(IMPR)=21.256 E(VDW )=43.671 E(ELEC)=106.853 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=3.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9596.519 E(kin)=3579.637 temperature=249.409 | | Etotal =-13176.155 grad(E)=24.567 E(BOND)=1380.482 E(ANGL)=1053.193 | | E(DIHE)=2273.494 E(IMPR)=257.474 E(VDW )=881.497 E(ELEC)=-19052.493 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=21.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9581.454 E(kin)=3594.277 temperature=250.429 | | Etotal =-13175.731 grad(E)=24.851 E(BOND)=1383.773 E(ANGL)=1056.682 | | E(DIHE)=2273.723 E(IMPR)=254.798 E(VDW )=828.041 E(ELEC)=-19008.331 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=25.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.252 E(kin)=19.288 temperature=1.344 | | Etotal =18.189 grad(E)=0.218 E(BOND)=23.128 E(ANGL)=23.935 | | E(DIHE)=5.810 E(IMPR)=7.565 E(VDW )=26.479 E(ELEC)=26.610 | | E(HARM)=0.000 E(CDIH)=2.428 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 150 steps ----------------------------- | E(kin)+E(total)=-9434.647 E(kin)=3614.613 temperature=251.846 | | Etotal =-13049.261 grad(E)=25.103 E(BOND)=1397.818 E(ANGL)=1074.593 | | E(DIHE)=2270.671 E(IMPR)=264.302 E(VDW )=787.783 E(ELEC)=-18882.409 | | E(HARM)=0.000 E(CDIH)=11.170 E(NCS )=0.000 E(NOE )=26.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.616 E(kin)=38.069 temperature=2.652 | | Etotal =138.301 grad(E)=0.359 E(BOND)=25.352 E(ANGL)=31.071 | | E(DIHE)=6.209 E(IMPR)=19.116 E(VDW )=48.120 E(ELEC)=125.603 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9577.702 E(kin)=3594.460 temperature=250.442 | | Etotal =-13172.163 grad(E)=24.905 E(BOND)=1400.969 E(ANGL)=1062.889 | | E(DIHE)=2280.438 E(IMPR)=253.620 E(VDW )=825.992 E(ELEC)=-19032.848 | | E(HARM)=0.000 E(CDIH)=10.337 E(NCS )=0.000 E(NOE )=26.440 | | 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)=-9572.504 E(kin)=3586.857 temperature=249.912 | | Etotal =-13159.361 grad(E)=24.882 E(BOND)=1392.240 E(ANGL)=1059.719 | | E(DIHE)=2276.403 E(IMPR)=255.423 E(VDW )=857.692 E(ELEC)=-19033.067 | | E(HARM)=0.000 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=22.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.345 E(kin)=20.101 temperature=1.401 | | Etotal =20.017 grad(E)=0.179 E(BOND)=18.967 E(ANGL)=16.663 | | E(DIHE)=2.360 E(IMPR)=7.204 E(VDW )=11.943 E(ELEC)=20.418 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=2.742 | | 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)=-9469.111 E(kin)=3607.674 temperature=251.362 | | Etotal =-13076.786 grad(E)=25.047 E(BOND)=1396.424 E(ANGL)=1070.875 | | E(DIHE)=2272.104 E(IMPR)=262.082 E(VDW )=805.260 E(ELEC)=-18920.073 | | E(HARM)=0.000 E(CDIH)=10.710 E(NCS )=0.000 E(NOE )=25.833 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.611 E(kin)=36.502 temperature=2.543 | | Etotal =129.300 grad(E)=0.337 E(BOND)=24.038 E(ANGL)=28.896 | | E(DIHE)=6.039 E(IMPR)=17.373 E(VDW )=51.852 E(ELEC)=127.248 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=3.764 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.01431 -0.04472 0.02830 ang. mom. [amu A/ps] : 38186.09178 177758.34162-126530.42263 kin. ener. [Kcal/mol] : 0.86474 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9876.472 E(kin)=3207.286 temperature=223.466 | | Etotal =-13083.757 grad(E)=25.498 E(BOND)=1378.391 E(ANGL)=1099.698 | | E(DIHE)=2280.438 E(IMPR)=327.795 E(VDW )=825.992 E(ELEC)=-19032.848 | | E(HARM)=0.000 E(CDIH)=10.337 E(NCS )=0.000 E(NOE )=26.440 | | 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 643331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10302.776 E(kin)=3284.024 temperature=228.812 | | Etotal =-13586.801 grad(E)=23.681 E(BOND)=1279.452 E(ANGL)=965.999 | | E(DIHE)=2265.861 E(IMPR)=234.894 E(VDW )=833.951 E(ELEC)=-19204.269 | | E(HARM)=0.000 E(CDIH)=5.890 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)=-10122.933 E(kin)=3282.060 temperature=228.675 | | Etotal =-13404.992 grad(E)=24.297 E(BOND)=1325.524 E(ANGL)=996.973 | | E(DIHE)=2276.429 E(IMPR)=255.751 E(VDW )=858.055 E(ELEC)=-19152.628 | | E(HARM)=0.000 E(CDIH)=9.468 E(NCS )=0.000 E(NOE )=25.435 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.245 E(kin)=25.385 temperature=1.769 | | Etotal =114.794 grad(E)=0.362 E(BOND)=24.179 E(ANGL)=28.290 | | E(DIHE)=5.621 E(IMPR)=15.013 E(VDW )=17.488 E(ELEC)=76.797 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=3.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10367.549 E(kin)=3257.463 temperature=226.962 | | Etotal =-13625.012 grad(E)=23.620 E(BOND)=1304.950 E(ANGL)=969.889 | | E(DIHE)=2262.978 E(IMPR)=239.205 E(VDW )=919.311 E(ELEC)=-19353.166 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=23.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10331.733 E(kin)=3236.502 temperature=225.501 | | Etotal =-13568.235 grad(E)=23.936 E(BOND)=1311.885 E(ANGL)=965.073 | | E(DIHE)=2269.537 E(IMPR)=236.442 E(VDW )=868.053 E(ELEC)=-19255.784 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=27.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.652 E(kin)=15.985 temperature=1.114 | | Etotal =23.798 grad(E)=0.185 E(BOND)=13.387 E(ANGL)=16.043 | | E(DIHE)=3.748 E(IMPR)=8.471 E(VDW )=22.093 E(ELEC)=37.973 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=3.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10227.333 E(kin)=3259.281 temperature=227.088 | | Etotal =-13486.614 grad(E)=24.117 E(BOND)=1318.704 E(ANGL)=981.023 | | E(DIHE)=2272.983 E(IMPR)=246.097 E(VDW )=863.054 E(ELEC)=-19204.206 | | E(HARM)=0.000 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=26.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.212 E(kin)=31.126 temperature=2.169 | | Etotal =116.336 grad(E)=0.339 E(BOND)=20.699 E(ANGL)=27.987 | | E(DIHE)=5.891 E(IMPR)=15.550 E(VDW )=20.542 E(ELEC)=79.562 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10391.062 E(kin)=3245.918 temperature=226.157 | | Etotal =-13636.980 grad(E)=23.944 E(BOND)=1293.487 E(ANGL)=951.668 | | E(DIHE)=2263.946 E(IMPR)=242.759 E(VDW )=875.727 E(ELEC)=-19297.814 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=25.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10384.281 E(kin)=3232.279 temperature=225.207 | | Etotal =-13616.560 grad(E)=23.900 E(BOND)=1305.640 E(ANGL)=950.474 | | E(DIHE)=2270.589 E(IMPR)=241.947 E(VDW )=912.378 E(ELEC)=-19335.377 | | E(HARM)=0.000 E(CDIH)=10.523 E(NCS )=0.000 E(NOE )=27.265 | | 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)=7.535 E(kin)=14.086 temperature=0.981 | | Etotal =14.985 grad(E)=0.157 E(BOND)=12.107 E(ANGL)=15.712 | | E(DIHE)=4.788 E(IMPR)=7.941 E(VDW )=28.054 E(ELEC)=31.808 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=2.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10279.649 E(kin)=3250.280 temperature=226.461 | | Etotal =-13529.929 grad(E)=24.044 E(BOND)=1314.350 E(ANGL)=970.840 | | E(DIHE)=2272.185 E(IMPR)=244.713 E(VDW )=879.495 E(ELEC)=-19247.929 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=26.587 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.010 E(kin)=29.564 temperature=2.060 | | Etotal =113.358 grad(E)=0.309 E(BOND)=19.298 E(ANGL)=28.493 | | E(DIHE)=5.661 E(IMPR)=13.640 E(VDW )=32.928 E(ELEC)=91.547 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10387.979 E(kin)=3276.041 temperature=228.256 | | Etotal =-13664.021 grad(E)=23.628 E(BOND)=1293.451 E(ANGL)=944.719 | | E(DIHE)=2256.153 E(IMPR)=237.876 E(VDW )=841.804 E(ELEC)=-19284.598 | | E(HARM)=0.000 E(CDIH)=18.763 E(NCS )=0.000 E(NOE )=27.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10393.095 E(kin)=3229.519 temperature=225.015 | | Etotal =-13622.613 grad(E)=23.884 E(BOND)=1300.876 E(ANGL)=953.377 | | E(DIHE)=2264.616 E(IMPR)=241.226 E(VDW )=825.638 E(ELEC)=-19245.599 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=27.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.501 E(kin)=23.195 temperature=1.616 | | Etotal =24.546 grad(E)=0.181 E(BOND)=18.311 E(ANGL)=14.988 | | E(DIHE)=5.846 E(IMPR)=9.441 E(VDW )=34.229 E(ELEC)=31.471 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=4.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10308.010 E(kin)=3245.090 temperature=226.099 | | Etotal =-13553.100 grad(E)=24.004 E(BOND)=1310.981 E(ANGL)=966.474 | | E(DIHE)=2270.293 E(IMPR)=243.841 E(VDW )=866.031 E(ELEC)=-19247.347 | | E(HARM)=0.000 E(CDIH)=9.864 E(NCS )=0.000 E(NOE )=26.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.976 E(kin)=29.510 temperature=2.056 | | Etotal =106.765 grad(E)=0.291 E(BOND)=19.929 E(ANGL)=26.874 | | E(DIHE)=6.582 E(IMPR)=12.810 E(VDW )=40.620 E(ELEC)=80.835 | | E(HARM)=0.000 E(CDIH)=2.555 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.02435 0.04044 0.00143 ang. mom. [amu A/ps] :-161027.79354 3155.82355-154012.32667 kin. ener. [Kcal/mol] : 0.64165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10744.920 E(kin)=2888.996 temperature=201.289 | | Etotal =-13633.916 grad(E)=23.784 E(BOND)=1273.174 E(ANGL)=979.076 | | E(DIHE)=2256.153 E(IMPR)=253.900 E(VDW )=841.804 E(ELEC)=-19284.598 | | E(HARM)=0.000 E(CDIH)=18.763 E(NCS )=0.000 E(NOE )=27.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11119.102 E(kin)=2888.682 temperature=201.267 | | Etotal =-14007.784 grad(E)=22.804 E(BOND)=1253.682 E(ANGL)=836.470 | | E(DIHE)=2266.081 E(IMPR)=223.433 E(VDW )=841.522 E(ELEC)=-19466.938 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=28.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10978.834 E(kin)=2916.255 temperature=203.188 | | Etotal =-13895.089 grad(E)=22.984 E(BOND)=1245.479 E(ANGL)=888.726 | | E(DIHE)=2264.556 E(IMPR)=227.235 E(VDW )=818.909 E(ELEC)=-19377.960 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=26.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.644 E(kin)=25.798 temperature=1.797 | | Etotal =99.831 grad(E)=0.286 E(BOND)=19.987 E(ANGL)=28.719 | | E(DIHE)=4.166 E(IMPR)=10.325 E(VDW )=30.679 E(ELEC)=61.969 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=2.276 | | 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 645044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11216.813 E(kin)=2893.163 temperature=201.579 | | Etotal =-14109.975 grad(E)=22.483 E(BOND)=1226.487 E(ANGL)=829.520 | | E(DIHE)=2262.814 E(IMPR)=219.244 E(VDW )=912.298 E(ELEC)=-19594.744 | | E(HARM)=0.000 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=24.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11174.700 E(kin)=2882.340 temperature=200.825 | | Etotal =-14057.040 grad(E)=22.606 E(BOND)=1230.794 E(ANGL)=858.785 | | E(DIHE)=2262.462 E(IMPR)=217.788 E(VDW )=872.033 E(ELEC)=-19535.922 | | E(HARM)=0.000 E(CDIH)=10.269 E(NCS )=0.000 E(NOE )=26.752 | | 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)=23.183 E(kin)=14.327 temperature=0.998 | | Etotal =25.127 grad(E)=0.126 E(BOND)=14.284 E(ANGL)=13.197 | | E(DIHE)=5.126 E(IMPR)=6.042 E(VDW )=25.698 E(ELEC)=44.601 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=2.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11076.767 E(kin)=2899.297 temperature=202.007 | | Etotal =-13976.065 grad(E)=22.795 E(BOND)=1238.137 E(ANGL)=873.755 | | E(DIHE)=2263.509 E(IMPR)=222.512 E(VDW )=845.471 E(ELEC)=-19456.941 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=26.770 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.536 E(kin)=26.888 temperature=1.873 | | Etotal =108.884 grad(E)=0.291 E(BOND)=18.859 E(ANGL)=26.900 | | E(DIHE)=4.787 E(IMPR)=9.689 E(VDW )=38.811 E(ELEC)=95.669 | | E(HARM)=0.000 E(CDIH)=2.258 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 645926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11232.707 E(kin)=2884.650 temperature=200.986 | | Etotal =-14117.358 grad(E)=22.708 E(BOND)=1193.131 E(ANGL)=868.074 | | E(DIHE)=2261.651 E(IMPR)=213.535 E(VDW )=897.689 E(ELEC)=-19582.740 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=24.452 | | 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)=-11233.368 E(kin)=2872.736 temperature=200.156 | | Etotal =-14106.104 grad(E)=22.489 E(BOND)=1226.484 E(ANGL)=847.836 | | E(DIHE)=2270.747 E(IMPR)=211.609 E(VDW )=900.851 E(ELEC)=-19600.375 | | E(HARM)=0.000 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=26.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.150 E(kin)=16.676 temperature=1.162 | | Etotal =16.710 grad(E)=0.196 E(BOND)=19.699 E(ANGL)=14.944 | | E(DIHE)=4.356 E(IMPR)=6.591 E(VDW )=8.115 E(ELEC)=19.873 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11128.967 E(kin)=2890.444 temperature=201.390 | | Etotal =-14019.411 grad(E)=22.693 E(BOND)=1234.253 E(ANGL)=865.116 | | E(DIHE)=2265.922 E(IMPR)=218.877 E(VDW )=863.931 E(ELEC)=-19504.752 | | E(HARM)=0.000 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=26.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.015 E(kin)=27.045 temperature=1.884 | | Etotal =108.419 grad(E)=0.300 E(BOND)=19.916 E(ANGL)=26.573 | | E(DIHE)=5.766 E(IMPR)=10.173 E(VDW )=41.324 E(ELEC)=103.948 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=2.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11235.876 E(kin)=2899.613 temperature=202.029 | | Etotal =-14135.489 grad(E)=22.386 E(BOND)=1226.130 E(ANGL)=857.081 | | E(DIHE)=2263.926 E(IMPR)=220.875 E(VDW )=949.806 E(ELEC)=-19690.504 | | E(HARM)=0.000 E(CDIH)=12.814 E(NCS )=0.000 E(NOE )=24.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11225.793 E(kin)=2870.864 temperature=200.026 | | Etotal =-14096.656 grad(E)=22.518 E(BOND)=1223.862 E(ANGL)=852.396 | | E(DIHE)=2259.391 E(IMPR)=222.573 E(VDW )=958.748 E(ELEC)=-19649.763 | | E(HARM)=0.000 E(CDIH)=11.448 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.324 E(kin)=15.340 temperature=1.069 | | Etotal =18.238 grad(E)=0.145 E(BOND)=16.385 E(ANGL)=14.920 | | E(DIHE)=3.632 E(IMPR)=7.860 E(VDW )=52.511 E(ELEC)=58.839 | | E(HARM)=0.000 E(CDIH)=1.795 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11153.174 E(kin)=2885.549 temperature=201.049 | | Etotal =-14038.722 grad(E)=22.649 E(BOND)=1231.655 E(ANGL)=861.936 | | E(DIHE)=2264.289 E(IMPR)=219.801 E(VDW )=887.635 E(ELEC)=-19541.005 | | E(HARM)=0.000 E(CDIH)=10.675 E(NCS )=0.000 E(NOE )=26.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.472 E(kin)=26.063 temperature=1.816 | | Etotal =100.090 grad(E)=0.280 E(BOND)=19.617 E(ANGL)=24.811 | | E(DIHE)=6.019 E(IMPR)=9.778 E(VDW )=60.463 E(ELEC)=113.632 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=2.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.01943 -0.00913 -0.02342 ang. mom. [amu A/ps] : -58283.93899 68493.43893-115108.09758 kin. ener. [Kcal/mol] : 0.29038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11574.660 E(kin)=2541.736 temperature=177.094 | | Etotal =-14116.397 grad(E)=22.452 E(BOND)=1207.369 E(ANGL)=887.253 | | E(DIHE)=2263.926 E(IMPR)=228.556 E(VDW )=949.806 E(ELEC)=-19690.504 | | E(HARM)=0.000 E(CDIH)=12.814 E(NCS )=0.000 E(NOE )=24.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11980.438 E(kin)=2538.460 temperature=176.866 | | Etotal =-14518.897 grad(E)=21.222 E(BOND)=1162.396 E(ANGL)=759.359 | | E(DIHE)=2263.201 E(IMPR)=209.982 E(VDW )=954.831 E(ELEC)=-19894.951 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=19.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11830.931 E(kin)=2561.010 temperature=178.437 | | Etotal =-14391.942 grad(E)=21.570 E(BOND)=1164.132 E(ANGL)=784.064 | | E(DIHE)=2264.834 E(IMPR)=209.560 E(VDW )=933.131 E(ELEC)=-19782.306 | | E(HARM)=0.000 E(CDIH)=10.657 E(NCS )=0.000 E(NOE )=23.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.437 E(kin)=28.469 temperature=1.984 | | Etotal =101.321 grad(E)=0.297 E(BOND)=28.520 E(ANGL)=27.050 | | E(DIHE)=3.581 E(IMPR)=8.262 E(VDW )=12.267 E(ELEC)=58.516 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=2.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12026.376 E(kin)=2537.170 temperature=176.776 | | Etotal =-14563.546 grad(E)=20.643 E(BOND)=1163.793 E(ANGL)=755.036 | | E(DIHE)=2261.274 E(IMPR)=204.854 E(VDW )=989.772 E(ELEC)=-19975.443 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=28.619 | | 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)=-12007.160 E(kin)=2516.796 temperature=175.356 | | Etotal =-14523.956 grad(E)=21.153 E(BOND)=1151.105 E(ANGL)=777.653 | | E(DIHE)=2266.785 E(IMPR)=197.463 E(VDW )=979.962 E(ELEC)=-19934.731 | | E(HARM)=0.000 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=27.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.703 E(kin)=16.027 temperature=1.117 | | Etotal =18.984 grad(E)=0.191 E(BOND)=19.345 E(ANGL)=17.038 | | E(DIHE)=4.408 E(IMPR)=6.863 E(VDW )=22.845 E(ELEC)=37.718 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=5.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11919.046 E(kin)=2538.903 temperature=176.896 | | Etotal =-14457.949 grad(E)=21.362 E(BOND)=1157.619 E(ANGL)=780.859 | | E(DIHE)=2265.810 E(IMPR)=203.511 E(VDW )=956.547 E(ELEC)=-19858.519 | | E(HARM)=0.000 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=25.831 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.807 E(kin)=31.975 temperature=2.228 | | Etotal =98.337 grad(E)=0.326 E(BOND)=25.224 E(ANGL)=22.831 | | E(DIHE)=4.133 E(IMPR)=9.709 E(VDW )=29.740 E(ELEC)=90.729 | | E(HARM)=0.000 E(CDIH)=2.254 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 650892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12084.317 E(kin)=2533.476 temperature=176.518 | | Etotal =-14617.792 grad(E)=20.531 E(BOND)=1153.783 E(ANGL)=709.775 | | E(DIHE)=2260.975 E(IMPR)=205.715 E(VDW )=1089.516 E(ELEC)=-20071.672 | | E(HARM)=0.000 E(CDIH)=7.846 E(NCS )=0.000 E(NOE )=26.268 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12074.742 E(kin)=2518.708 temperature=175.489 | | Etotal =-14593.450 grad(E)=20.995 E(BOND)=1146.230 E(ANGL)=757.238 | | E(DIHE)=2259.300 E(IMPR)=198.277 E(VDW )=1016.577 E(ELEC)=-20009.070 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=28.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.622 E(kin)=21.186 temperature=1.476 | | Etotal =25.745 grad(E)=0.295 E(BOND)=13.409 E(ANGL)=21.452 | | E(DIHE)=6.116 E(IMPR)=7.448 E(VDW )=55.746 E(ELEC)=45.905 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11970.945 E(kin)=2532.171 temperature=176.427 | | Etotal =-14503.116 grad(E)=21.239 E(BOND)=1153.822 E(ANGL)=772.985 | | E(DIHE)=2263.640 E(IMPR)=201.767 E(VDW )=976.557 E(ELEC)=-19908.702 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=26.570 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.604 E(kin)=30.362 temperature=2.115 | | Etotal =103.672 grad(E)=0.360 E(BOND)=22.648 E(ANGL)=24.998 | | E(DIHE)=5.768 E(IMPR)=9.350 E(VDW )=49.258 E(ELEC)=105.958 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=4.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12078.740 E(kin)=2478.140 temperature=172.663 | | Etotal =-14556.880 grad(E)=21.167 E(BOND)=1164.364 E(ANGL)=795.573 | | E(DIHE)=2259.535 E(IMPR)=204.070 E(VDW )=1012.540 E(ELEC)=-20033.292 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=29.510 | | 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)=-12081.245 E(kin)=2510.408 temperature=174.911 | | Etotal =-14591.653 grad(E)=20.963 E(BOND)=1150.294 E(ANGL)=775.573 | | E(DIHE)=2258.977 E(IMPR)=200.152 E(VDW )=1053.238 E(ELEC)=-20068.552 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=28.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.797 E(kin)=19.388 temperature=1.351 | | Etotal =21.557 grad(E)=0.269 E(BOND)=20.712 E(ANGL)=17.644 | | E(DIHE)=2.798 E(IMPR)=4.863 E(VDW )=19.581 E(ELEC)=22.448 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=0.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11998.520 E(kin)=2526.731 temperature=176.048 | | Etotal =-14525.250 grad(E)=21.170 E(BOND)=1152.940 E(ANGL)=773.632 | | E(DIHE)=2262.474 E(IMPR)=201.363 E(VDW )=995.727 E(ELEC)=-19948.665 | | E(HARM)=0.000 E(CDIH)=10.287 E(NCS )=0.000 E(NOE )=26.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.881 E(kin)=29.566 temperature=2.060 | | Etotal =98.218 grad(E)=0.360 E(BOND)=22.232 E(ANGL)=23.404 | | E(DIHE)=5.567 E(IMPR)=8.484 E(VDW )=54.937 E(ELEC)=115.487 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=3.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.01058 0.05587 -0.01703 ang. mom. [amu A/ps] : -16140.42905 -24551.49437 125671.74744 kin. ener. [Kcal/mol] : 1.01355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12364.551 E(kin)=2164.961 temperature=150.842 | | Etotal =-14529.512 grad(E)=21.323 E(BOND)=1154.918 E(ANGL)=824.925 | | E(DIHE)=2259.535 E(IMPR)=211.533 E(VDW )=1012.540 E(ELEC)=-20033.292 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=29.510 | | 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 654036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12807.285 E(kin)=2165.204 temperature=150.859 | | Etotal =-14972.489 grad(E)=19.697 E(BOND)=1074.159 E(ANGL)=702.238 | | E(DIHE)=2255.224 E(IMPR)=186.541 E(VDW )=1084.704 E(ELEC)=-20308.557 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=21.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12641.856 E(kin)=2206.590 temperature=153.743 | | Etotal =-14848.446 grad(E)=20.117 E(BOND)=1090.173 E(ANGL)=722.626 | | E(DIHE)=2253.920 E(IMPR)=191.485 E(VDW )=1058.205 E(ELEC)=-20201.947 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=27.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.084 E(kin)=31.247 temperature=2.177 | | Etotal =113.917 grad(E)=0.365 E(BOND)=21.553 E(ANGL)=27.620 | | E(DIHE)=3.810 E(IMPR)=8.294 E(VDW )=15.086 E(ELEC)=75.632 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=2.230 | | 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 653873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12847.706 E(kin)=2163.579 temperature=150.746 | | Etotal =-15011.285 grad(E)=19.284 E(BOND)=1075.898 E(ANGL)=698.674 | | E(DIHE)=2246.559 E(IMPR)=194.783 E(VDW )=1086.163 E(ELEC)=-20343.669 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=23.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12821.028 E(kin)=2157.066 temperature=150.292 | | Etotal =-14978.095 grad(E)=19.727 E(BOND)=1068.967 E(ANGL)=706.854 | | E(DIHE)=2249.908 E(IMPR)=187.496 E(VDW )=1086.181 E(ELEC)=-20310.877 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=24.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.152 E(kin)=17.562 temperature=1.224 | | Etotal =24.600 grad(E)=0.244 E(BOND)=14.560 E(ANGL)=16.299 | | E(DIHE)=3.472 E(IMPR)=8.581 E(VDW )=8.721 E(ELEC)=15.777 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=2.914 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12731.442 E(kin)=2181.828 temperature=152.017 | | Etotal =-14913.270 grad(E)=19.922 E(BOND)=1079.570 E(ANGL)=714.740 | | E(DIHE)=2251.914 E(IMPR)=189.491 E(VDW )=1072.193 E(ELEC)=-20256.412 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=25.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.968 E(kin)=35.434 temperature=2.469 | | Etotal =104.849 grad(E)=0.366 E(BOND)=21.230 E(ANGL)=24.009 | | E(DIHE)=4.160 E(IMPR)=8.671 E(VDW )=18.641 E(ELEC)=77.143 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=2.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12887.560 E(kin)=2159.366 temperature=150.452 | | Etotal =-15046.925 grad(E)=19.327 E(BOND)=1071.169 E(ANGL)=659.805 | | E(DIHE)=2268.099 E(IMPR)=183.332 E(VDW )=1054.631 E(ELEC)=-20314.702 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=23.903 | | 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)=-12880.704 E(kin)=2157.797 temperature=150.343 | | Etotal =-15038.501 grad(E)=19.629 E(BOND)=1061.783 E(ANGL)=694.897 | | E(DIHE)=2254.610 E(IMPR)=184.416 E(VDW )=1066.315 E(ELEC)=-20336.380 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=25.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.845 E(kin)=15.070 temperature=1.050 | | Etotal =20.798 grad(E)=0.202 E(BOND)=16.452 E(ANGL)=16.349 | | E(DIHE)=5.968 E(IMPR)=9.402 E(VDW )=18.243 E(ELEC)=23.306 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=2.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12781.196 E(kin)=2173.818 temperature=151.459 | | Etotal =-14955.014 grad(E)=19.824 E(BOND)=1073.641 E(ANGL)=708.126 | | E(DIHE)=2252.813 E(IMPR)=187.799 E(VDW )=1070.234 E(ELEC)=-20283.068 | | E(HARM)=0.000 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=25.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.199 E(kin)=32.265 temperature=2.248 | | Etotal =104.681 grad(E)=0.349 E(BOND)=21.471 E(ANGL)=23.683 | | E(DIHE)=5.003 E(IMPR)=9.236 E(VDW )=18.716 E(ELEC)=74.629 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=2.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12868.206 E(kin)=2152.571 temperature=149.979 | | Etotal =-15020.776 grad(E)=19.491 E(BOND)=1053.845 E(ANGL)=712.887 | | E(DIHE)=2261.654 E(IMPR)=187.390 E(VDW )=1103.689 E(ELEC)=-20374.227 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=24.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12882.319 E(kin)=2150.610 temperature=149.842 | | Etotal =-15032.929 grad(E)=19.636 E(BOND)=1054.444 E(ANGL)=687.503 | | E(DIHE)=2263.364 E(IMPR)=188.555 E(VDW )=1050.982 E(ELEC)=-20311.187 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=23.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.040 E(kin)=13.508 temperature=0.941 | | Etotal =15.316 grad(E)=0.174 E(BOND)=15.491 E(ANGL)=14.464 | | E(DIHE)=5.942 E(IMPR)=5.420 E(VDW )=27.277 E(ELEC)=28.463 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=2.842 | | 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)=-12806.477 E(kin)=2168.016 temperature=151.055 | | Etotal =-14974.493 grad(E)=19.777 E(BOND)=1068.842 E(ANGL)=702.970 | | E(DIHE)=2255.451 E(IMPR)=187.988 E(VDW )=1065.421 E(ELEC)=-20290.098 | | E(HARM)=0.000 E(CDIH)=9.672 E(NCS )=0.000 E(NOE )=25.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.191 E(kin)=30.453 temperature=2.122 | | Etotal =97.033 grad(E)=0.325 E(BOND)=21.791 E(ANGL)=23.510 | | E(DIHE)=6.962 E(IMPR)=8.452 E(VDW )=22.764 E(ELEC)=67.290 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=2.973 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.01338 -0.02580 -0.00394 ang. mom. [amu A/ps] :-100222.79109 -19013.19337 1693.32057 kin. ener. [Kcal/mol] : 0.24750 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13208.894 E(kin)=1778.951 temperature=123.947 | | Etotal =-14987.845 grad(E)=19.716 E(BOND)=1053.845 E(ANGL)=740.965 | | E(DIHE)=2261.654 E(IMPR)=192.244 E(VDW )=1103.689 E(ELEC)=-20374.227 | | E(HARM)=0.000 E(CDIH)=9.174 E(NCS )=0.000 E(NOE )=24.812 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13636.653 E(kin)=1793.303 temperature=124.947 | | Etotal =-15429.956 grad(E)=17.937 E(BOND)=990.568 E(ANGL)=596.616 | | E(DIHE)=2260.706 E(IMPR)=166.104 E(VDW )=1136.701 E(ELEC)=-20612.230 | | E(HARM)=0.000 E(CDIH)=7.848 E(NCS )=0.000 E(NOE )=23.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13462.862 E(kin)=1846.156 temperature=128.630 | | Etotal =-15309.018 grad(E)=18.383 E(BOND)=996.431 E(ANGL)=632.128 | | E(DIHE)=2262.093 E(IMPR)=170.411 E(VDW )=1080.918 E(ELEC)=-20482.281 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=21.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.327 E(kin)=26.400 temperature=1.839 | | Etotal =109.465 grad(E)=0.364 E(BOND)=18.510 E(ANGL)=28.693 | | E(DIHE)=2.397 E(IMPR)=5.531 E(VDW )=24.613 E(ELEC)=75.412 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=1.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13671.072 E(kin)=1788.760 temperature=124.631 | | Etotal =-15459.832 grad(E)=17.915 E(BOND)=990.120 E(ANGL)=595.085 | | E(DIHE)=2243.194 E(IMPR)=182.043 E(VDW )=1192.907 E(ELEC)=-20694.395 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=24.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13646.906 E(kin)=1798.126 temperature=125.283 | | Etotal =-15445.032 grad(E)=17.921 E(BOND)=979.830 E(ANGL)=613.627 | | E(DIHE)=2253.699 E(IMPR)=161.564 E(VDW )=1177.895 E(ELEC)=-20664.100 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=23.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.851 E(kin)=16.684 temperature=1.162 | | Etotal =19.676 grad(E)=0.186 E(BOND)=14.063 E(ANGL)=10.579 | | E(DIHE)=6.987 E(IMPR)=6.680 E(VDW )=20.973 E(ELEC)=26.863 | | E(HARM)=0.000 E(CDIH)=1.340 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)=-13554.884 E(kin)=1822.141 temperature=126.956 | | Etotal =-15377.025 grad(E)=18.152 E(BOND)=988.131 E(ANGL)=622.877 | | E(DIHE)=2257.896 E(IMPR)=165.987 E(VDW )=1129.406 E(ELEC)=-20573.190 | | E(HARM)=0.000 E(CDIH)=8.959 E(NCS )=0.000 E(NOE )=22.908 | | 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)=128.929 E(kin)=32.625 temperature=2.273 | | Etotal =103.970 grad(E)=0.370 E(BOND)=18.415 E(ANGL)=23.520 | | E(DIHE)=6.701 E(IMPR)=7.562 E(VDW )=53.610 E(ELEC)=107.093 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=2.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13707.195 E(kin)=1803.446 temperature=125.654 | | Etotal =-15510.641 grad(E)=17.787 E(BOND)=972.117 E(ANGL)=608.537 | | E(DIHE)=2252.236 E(IMPR)=163.775 E(VDW )=1247.784 E(ELEC)=-20788.873 | | E(HARM)=0.000 E(CDIH)=11.742 E(NCS )=0.000 E(NOE )=22.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13681.148 E(kin)=1798.908 temperature=125.338 | | Etotal =-15480.056 grad(E)=17.844 E(BOND)=984.183 E(ANGL)=606.777 | | E(DIHE)=2249.725 E(IMPR)=164.246 E(VDW )=1226.634 E(ELEC)=-20747.051 | | E(HARM)=0.000 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=25.484 | | 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)=15.295 E(kin)=12.897 temperature=0.899 | | Etotal =21.441 grad(E)=0.146 E(BOND)=14.840 E(ANGL)=9.431 | | E(DIHE)=3.414 E(IMPR)=7.592 E(VDW )=17.351 E(ELEC)=30.766 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=3.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13596.972 E(kin)=1814.397 temperature=126.417 | | Etotal =-15411.369 grad(E)=18.049 E(BOND)=986.815 E(ANGL)=617.510 | | E(DIHE)=2255.172 E(IMPR)=165.407 E(VDW )=1161.816 E(ELEC)=-20631.144 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=23.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.254 E(kin)=29.748 temperature=2.073 | | Etotal =98.584 grad(E)=0.346 E(BOND)=17.405 E(ANGL)=21.355 | | E(DIHE)=6.975 E(IMPR)=7.616 E(VDW )=64.164 E(ELEC)=121.155 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13693.526 E(kin)=1802.675 temperature=125.600 | | Etotal =-15496.201 grad(E)=17.634 E(BOND)=994.143 E(ANGL)=633.485 | | E(DIHE)=2249.423 E(IMPR)=161.787 E(VDW )=1171.810 E(ELEC)=-20742.806 | | E(HARM)=0.000 E(CDIH)=11.579 E(NCS )=0.000 E(NOE )=24.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13701.076 E(kin)=1792.048 temperature=124.860 | | Etotal =-15493.124 grad(E)=17.806 E(BOND)=977.232 E(ANGL)=609.651 | | E(DIHE)=2257.745 E(IMPR)=160.130 E(VDW )=1191.088 E(ELEC)=-20723.452 | | E(HARM)=0.000 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=24.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.976 E(kin)=11.865 temperature=0.827 | | Etotal =12.641 grad(E)=0.150 E(BOND)=12.171 E(ANGL)=13.214 | | E(DIHE)=4.329 E(IMPR)=5.096 E(VDW )=19.702 E(ELEC)=23.675 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=2.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13622.998 E(kin)=1808.810 temperature=126.028 | | Etotal =-15431.807 grad(E)=17.988 E(BOND)=984.419 E(ANGL)=615.546 | | E(DIHE)=2255.815 E(IMPR)=164.088 E(VDW )=1169.134 E(ELEC)=-20654.221 | | E(HARM)=0.000 E(CDIH)=9.390 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.315 E(kin)=28.153 temperature=1.962 | | Etotal =92.640 grad(E)=0.326 E(BOND)=16.777 E(ANGL)=19.931 | | E(DIHE)=6.513 E(IMPR)=7.431 E(VDW )=57.840 E(ELEC)=112.901 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=2.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.01075 0.02157 0.01167 ang. mom. [amu A/ps] : -1661.85039 108710.31848 -41961.09449 kin. ener. [Kcal/mol] : 0.20628 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14045.651 E(kin)=1427.912 temperature=99.489 | | Etotal =-15473.563 grad(E)=17.769 E(BOND)=994.143 E(ANGL)=656.123 | | E(DIHE)=2249.423 E(IMPR)=161.787 E(VDW )=1171.810 E(ELEC)=-20742.806 | | E(HARM)=0.000 E(CDIH)=11.579 E(NCS )=0.000 E(NOE )=24.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14419.384 E(kin)=1447.517 temperature=100.855 | | Etotal =-15866.901 grad(E)=16.091 E(BOND)=915.002 E(ANGL)=532.996 | | E(DIHE)=2241.456 E(IMPR)=151.292 E(VDW )=1251.044 E(ELEC)=-20992.482 | | E(HARM)=0.000 E(CDIH)=9.604 E(NCS )=0.000 E(NOE )=24.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14272.359 E(kin)=1480.871 temperature=103.179 | | Etotal =-15753.229 grad(E)=16.480 E(BOND)=921.701 E(ANGL)=547.088 | | E(DIHE)=2247.138 E(IMPR)=151.940 E(VDW )=1187.663 E(ELEC)=-20843.224 | | E(HARM)=0.000 E(CDIH)=9.779 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.639 E(kin)=25.561 temperature=1.781 | | Etotal =98.697 grad(E)=0.403 E(BOND)=17.885 E(ANGL)=23.259 | | E(DIHE)=4.832 E(IMPR)=3.030 E(VDW )=27.989 E(ELEC)=85.267 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=1.999 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14483.333 E(kin)=1444.360 temperature=100.635 | | Etotal =-15927.693 grad(E)=15.970 E(BOND)=907.236 E(ANGL)=514.653 | | E(DIHE)=2248.895 E(IMPR)=159.647 E(VDW )=1257.412 E(ELEC)=-21045.631 | | E(HARM)=0.000 E(CDIH)=7.686 E(NCS )=0.000 E(NOE )=22.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14448.588 E(kin)=1443.038 temperature=100.543 | | Etotal =-15891.626 grad(E)=16.031 E(BOND)=909.570 E(ANGL)=524.673 | | E(DIHE)=2248.319 E(IMPR)=146.401 E(VDW )=1280.508 E(ELEC)=-21034.303 | | E(HARM)=0.000 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=24.419 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.229 E(kin)=11.368 temperature=0.792 | | Etotal =22.010 grad(E)=0.177 E(BOND)=15.649 E(ANGL)=9.169 | | E(DIHE)=4.354 E(IMPR)=5.755 E(VDW )=11.263 E(ELEC)=25.809 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=0.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14360.474 E(kin)=1461.954 temperature=101.861 | | Etotal =-15822.428 grad(E)=16.255 E(BOND)=915.636 E(ANGL)=535.880 | | E(DIHE)=2247.729 E(IMPR)=149.170 E(VDW )=1234.085 E(ELEC)=-20938.763 | | E(HARM)=0.000 E(CDIH)=9.282 E(NCS )=0.000 E(NOE )=24.553 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.348 E(kin)=27.370 temperature=1.907 | | Etotal =99.505 grad(E)=0.384 E(BOND)=17.865 E(ANGL)=20.932 | | E(DIHE)=4.637 E(IMPR)=5.369 E(VDW )=51.090 E(ELEC)=114.438 | | E(HARM)=0.000 E(CDIH)=1.802 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 661090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14510.169 E(kin)=1436.853 temperature=100.112 | | Etotal =-15947.022 grad(E)=15.811 E(BOND)=884.774 E(ANGL)=509.118 | | E(DIHE)=2244.102 E(IMPR)=147.106 E(VDW )=1205.689 E(ELEC)=-20971.809 | | E(HARM)=0.000 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=24.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14507.509 E(kin)=1438.143 temperature=100.202 | | Etotal =-15945.652 grad(E)=15.878 E(BOND)=898.587 E(ANGL)=512.924 | | E(DIHE)=2247.766 E(IMPR)=146.359 E(VDW )=1223.486 E(ELEC)=-21008.657 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=25.479 | | 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)=8.656 E(kin)=10.807 temperature=0.753 | | Etotal =10.250 grad(E)=0.116 E(BOND)=11.418 E(ANGL)=8.537 | | E(DIHE)=3.574 E(IMPR)=4.532 E(VDW )=13.231 E(ELEC)=22.482 | | E(HARM)=0.000 E(CDIH)=1.105 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 150 steps ----------------------------- | E(kin)+E(total)=-14409.485 E(kin)=1454.017 temperature=101.308 | | Etotal =-15863.503 grad(E)=16.129 E(BOND)=909.953 E(ANGL)=528.228 | | E(DIHE)=2247.741 E(IMPR)=148.233 E(VDW )=1230.552 E(ELEC)=-20962.061 | | E(HARM)=0.000 E(CDIH)=8.990 E(NCS )=0.000 E(NOE )=24.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.354 E(kin)=25.775 temperature=1.796 | | Etotal =100.051 grad(E)=0.367 E(BOND)=17.912 E(ANGL)=20.821 | | E(DIHE)=4.312 E(IMPR)=5.274 E(VDW )=42.702 E(ELEC)=99.924 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=1.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14500.904 E(kin)=1456.798 temperature=101.501 | | Etotal =-15957.702 grad(E)=15.685 E(BOND)=899.707 E(ANGL)=508.266 | | E(DIHE)=2238.736 E(IMPR)=154.824 E(VDW )=1265.274 E(ELEC)=-21053.245 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14506.829 E(kin)=1434.597 temperature=99.955 | | Etotal =-15941.426 grad(E)=15.900 E(BOND)=899.562 E(ANGL)=516.736 | | E(DIHE)=2239.704 E(IMPR)=149.888 E(VDW )=1230.072 E(ELEC)=-21010.350 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=23.836 | | 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)=10.271 E(kin)=12.597 temperature=0.878 | | Etotal =15.428 grad(E)=0.167 E(BOND)=9.790 E(ANGL)=8.863 | | E(DIHE)=3.047 E(IMPR)=4.472 E(VDW )=20.490 E(ELEC)=24.964 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14433.821 E(kin)=1449.162 temperature=100.969 | | Etotal =-15882.983 grad(E)=16.072 E(BOND)=907.355 E(ANGL)=525.355 | | E(DIHE)=2245.732 E(IMPR)=148.647 E(VDW )=1230.432 E(ELEC)=-20974.133 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=24.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.547 E(kin)=24.671 temperature=1.719 | | Etotal =93.304 grad(E)=0.343 E(BOND)=16.877 E(ANGL)=19.223 | | E(DIHE)=5.327 E(IMPR)=5.136 E(VDW )=38.374 E(ELEC)=89.898 | | E(HARM)=0.000 E(CDIH)=1.592 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00089 -0.00644 -0.00250 ang. mom. [amu A/ps] : 105047.81372 -32966.44475 15143.37800 kin. ener. [Kcal/mol] : 0.01395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14879.676 E(kin)=1078.026 temperature=75.111 | | Etotal =-15957.702 grad(E)=15.685 E(BOND)=899.707 E(ANGL)=508.266 | | E(DIHE)=2238.736 E(IMPR)=154.824 E(VDW )=1265.274 E(ELEC)=-21053.245 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=20.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15227.034 E(kin)=1106.649 temperature=77.105 | | Etotal =-16333.683 grad(E)=13.687 E(BOND)=819.951 E(ANGL)=444.474 | | E(DIHE)=2233.184 E(IMPR)=128.930 E(VDW )=1258.544 E(ELEC)=-21254.275 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=24.854 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15092.583 E(kin)=1119.048 temperature=77.969 | | Etotal =-16211.630 grad(E)=14.277 E(BOND)=834.545 E(ANGL)=460.189 | | E(DIHE)=2238.165 E(IMPR)=137.125 E(VDW )=1231.573 E(ELEC)=-21144.492 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=23.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.752 E(kin)=22.676 temperature=1.580 | | Etotal =93.895 grad(E)=0.385 E(BOND)=16.307 E(ANGL)=15.043 | | E(DIHE)=3.773 E(IMPR)=7.322 E(VDW )=16.675 E(ELEC)=63.772 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=2.447 | | 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 664251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15315.278 E(kin)=1085.236 temperature=75.613 | | Etotal =-16400.514 grad(E)=13.484 E(BOND)=832.197 E(ANGL)=429.955 | | E(DIHE)=2232.445 E(IMPR)=136.741 E(VDW )=1291.211 E(ELEC)=-21347.325 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=19.155 | | 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)=-15273.039 E(kin)=1086.670 temperature=75.713 | | Etotal =-16359.708 grad(E)=13.738 E(BOND)=817.400 E(ANGL)=445.929 | | E(DIHE)=2235.765 E(IMPR)=132.129 E(VDW )=1305.566 E(ELEC)=-21328.100 | | E(HARM)=0.000 E(CDIH)=8.584 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.345 E(kin)=9.891 temperature=0.689 | | Etotal =26.178 grad(E)=0.192 E(BOND)=11.244 E(ANGL)=7.793 | | E(DIHE)=2.012 E(IMPR)=2.703 E(VDW )=16.435 E(ELEC)=30.919 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=2.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15182.811 E(kin)=1102.859 temperature=76.841 | | Etotal =-16285.669 grad(E)=14.008 E(BOND)=825.972 E(ANGL)=453.059 | | E(DIHE)=2236.965 E(IMPR)=134.627 E(VDW )=1268.569 E(ELEC)=-21236.296 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=23.077 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.795 E(kin)=23.835 temperature=1.661 | | Etotal =101.156 grad(E)=0.406 E(BOND)=16.422 E(ANGL)=13.941 | | E(DIHE)=3.253 E(IMPR)=6.058 E(VDW )=40.531 E(ELEC)=104.591 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15275.614 E(kin)=1090.467 temperature=75.978 | | Etotal =-16366.081 grad(E)=13.628 E(BOND)=821.251 E(ANGL)=451.596 | | E(DIHE)=2227.065 E(IMPR)=126.010 E(VDW )=1309.770 E(ELEC)=-21329.770 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=20.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15295.322 E(kin)=1071.837 temperature=74.680 | | Etotal =-16367.160 grad(E)=13.681 E(BOND)=816.495 E(ANGL)=450.060 | | E(DIHE)=2234.703 E(IMPR)=126.345 E(VDW )=1301.034 E(ELEC)=-21325.367 | | E(HARM)=0.000 E(CDIH)=8.480 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)=15.517 E(kin)=12.218 temperature=0.851 | | Etotal =19.037 grad(E)=0.233 E(BOND)=12.072 E(ANGL)=7.455 | | E(DIHE)=2.937 E(IMPR)=6.755 E(VDW )=10.799 E(ELEC)=10.647 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=1.615 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15220.315 E(kin)=1092.518 temperature=76.120 | | Etotal =-16312.833 grad(E)=13.899 E(BOND)=822.813 E(ANGL)=452.059 | | E(DIHE)=2236.211 E(IMPR)=131.867 E(VDW )=1279.391 E(ELEC)=-21265.986 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=22.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.627 E(kin)=25.345 temperature=1.766 | | Etotal =91.751 grad(E)=0.390 E(BOND)=15.758 E(ANGL)=12.251 | | E(DIHE)=3.327 E(IMPR)=7.411 E(VDW )=36.990 E(ELEC)=95.361 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.389 | | 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 666136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15242.603 E(kin)=1068.590 temperature=74.453 | | Etotal =-16311.193 grad(E)=13.961 E(BOND)=830.997 E(ANGL)=483.589 | | E(DIHE)=2238.816 E(IMPR)=130.653 E(VDW )=1270.357 E(ELEC)=-21296.220 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=21.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15268.741 E(kin)=1071.985 temperature=74.690 | | Etotal =-16340.726 grad(E)=13.757 E(BOND)=816.168 E(ANGL)=450.077 | | E(DIHE)=2235.003 E(IMPR)=127.180 E(VDW )=1279.733 E(ELEC)=-21281.261 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=23.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.236 E(kin)=9.516 temperature=0.663 | | Etotal =18.083 grad(E)=0.110 E(BOND)=12.739 E(ANGL)=9.187 | | E(DIHE)=3.634 E(IMPR)=3.281 E(VDW )=13.385 E(ELEC)=22.964 | | E(HARM)=0.000 E(CDIH)=0.881 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 200 steps ----------------------------- | E(kin)+E(total)=-15232.421 E(kin)=1087.385 temperature=75.763 | | Etotal =-16319.806 grad(E)=13.863 E(BOND)=821.152 E(ANGL)=451.564 | | E(DIHE)=2235.909 E(IMPR)=130.695 E(VDW )=1279.476 E(ELEC)=-21269.805 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=22.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.141 E(kin)=24.155 temperature=1.683 | | Etotal =80.878 grad(E)=0.347 E(BOND)=15.333 E(ANGL)=11.594 | | E(DIHE)=3.446 E(IMPR)=6.928 E(VDW )=32.727 E(ELEC)=83.641 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=2.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : -0.00474 -0.01191 -0.00929 ang. mom. [amu A/ps] : 34199.07295 69658.48524 15741.44493 kin. ener. [Kcal/mol] : 0.07210 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15593.254 E(kin)=717.939 temperature=50.022 | | Etotal =-16311.193 grad(E)=13.961 E(BOND)=830.997 E(ANGL)=483.589 | | E(DIHE)=2238.816 E(IMPR)=130.653 E(VDW )=1270.357 E(ELEC)=-21296.220 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=21.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16001.977 E(kin)=734.726 temperature=51.192 | | Etotal =-16736.703 grad(E)=11.316 E(BOND)=737.008 E(ANGL)=386.723 | | E(DIHE)=2226.190 E(IMPR)=108.107 E(VDW )=1344.144 E(ELEC)=-21564.113 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=18.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15854.750 E(kin)=767.444 temperature=53.471 | | Etotal =-16622.194 grad(E)=11.952 E(BOND)=744.511 E(ANGL)=394.565 | | E(DIHE)=2235.383 E(IMPR)=113.924 E(VDW )=1272.750 E(ELEC)=-21414.499 | | E(HARM)=0.000 E(CDIH)=7.996 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.927 E(kin)=29.252 temperature=2.038 | | Etotal =101.732 grad(E)=0.545 E(BOND)=19.673 E(ANGL)=21.200 | | E(DIHE)=3.950 E(IMPR)=4.181 E(VDW )=29.990 E(ELEC)=81.839 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16069.235 E(kin)=719.334 temperature=50.119 | | Etotal =-16788.569 grad(E)=11.164 E(BOND)=745.364 E(ANGL)=358.714 | | E(DIHE)=2227.424 E(IMPR)=114.774 E(VDW )=1387.195 E(ELEC)=-21649.746 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=21.055 | | 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)=-16041.516 E(kin)=725.383 temperature=50.541 | | Etotal =-16766.899 grad(E)=11.274 E(BOND)=732.960 E(ANGL)=368.104 | | E(DIHE)=2232.814 E(IMPR)=108.003 E(VDW )=1385.205 E(ELEC)=-21622.481 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=20.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.196 E(kin)=8.166 temperature=0.569 | | Etotal =17.758 grad(E)=0.195 E(BOND)=13.204 E(ANGL)=7.139 | | E(DIHE)=3.757 E(IMPR)=4.107 E(VDW )=12.598 E(ELEC)=26.553 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=1.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15948.133 E(kin)=746.413 temperature=52.006 | | Etotal =-16694.547 grad(E)=11.613 E(BOND)=738.735 E(ANGL)=381.334 | | E(DIHE)=2234.099 E(IMPR)=110.964 E(VDW )=1328.977 E(ELEC)=-21518.490 | | E(HARM)=0.000 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=21.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.187 E(kin)=30.057 temperature=2.094 | | Etotal =102.797 grad(E)=0.531 E(BOND)=17.721 E(ANGL)=20.622 | | E(DIHE)=4.064 E(IMPR)=5.093 E(VDW )=60.750 E(ELEC)=120.480 | | E(HARM)=0.000 E(CDIH)=0.869 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 | ------------------------------------------------------------------------------- NBONDS: found 668250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16053.570 E(kin)=710.577 temperature=49.509 | | Etotal =-16764.147 grad(E)=11.319 E(BOND)=741.440 E(ANGL)=368.996 | | E(DIHE)=2229.109 E(IMPR)=110.247 E(VDW )=1342.711 E(ELEC)=-21587.730 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=23.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16068.464 E(kin)=715.598 temperature=49.859 | | Etotal =-16784.062 grad(E)=11.177 E(BOND)=725.996 E(ANGL)=368.291 | | E(DIHE)=2231.244 E(IMPR)=108.336 E(VDW )=1363.824 E(ELEC)=-21611.781 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=22.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.537 E(kin)=6.469 temperature=0.451 | | Etotal =10.478 grad(E)=0.129 E(BOND)=12.682 E(ANGL)=5.465 | | E(DIHE)=2.004 E(IMPR)=2.884 E(VDW )=13.990 E(ELEC)=21.667 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=1.270 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15988.244 E(kin)=736.142 temperature=51.290 | | Etotal =-16724.385 grad(E)=11.468 E(BOND)=734.489 E(ANGL)=376.986 | | E(DIHE)=2233.147 E(IMPR)=110.088 E(VDW )=1340.593 E(ELEC)=-21549.587 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=21.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.826 E(kin)=28.762 temperature=2.004 | | Etotal =94.139 grad(E)=0.486 E(BOND)=17.293 E(ANGL)=18.201 | | E(DIHE)=3.763 E(IMPR)=4.648 E(VDW )=52.872 E(ELEC)=108.478 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=2.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16012.470 E(kin)=704.525 temperature=49.087 | | Etotal =-16716.995 grad(E)=11.609 E(BOND)=755.497 E(ANGL)=378.181 | | E(DIHE)=2232.847 E(IMPR)=117.887 E(VDW )=1355.752 E(ELEC)=-21583.679 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=19.227 | | 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)=-16032.585 E(kin)=712.605 temperature=49.650 | | Etotal =-16745.189 grad(E)=11.306 E(BOND)=727.619 E(ANGL)=371.517 | | E(DIHE)=2231.280 E(IMPR)=116.156 E(VDW )=1340.303 E(ELEC)=-21560.485 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=21.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.930 E(kin)=4.223 temperature=0.294 | | Etotal =11.741 grad(E)=0.134 E(BOND)=12.830 E(ANGL)=6.127 | | E(DIHE)=2.608 E(IMPR)=3.391 E(VDW )=7.596 E(ELEC)=15.871 | | E(HARM)=0.000 E(CDIH)=0.464 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15999.329 E(kin)=730.257 temperature=50.880 | | Etotal =-16729.586 grad(E)=11.427 E(BOND)=732.771 E(ANGL)=375.619 | | E(DIHE)=2232.680 E(IMPR)=111.605 E(VDW )=1340.520 E(ELEC)=-21552.312 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=21.737 | | 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)=105.675 E(kin)=26.996 temperature=1.881 | | Etotal =82.233 grad(E)=0.432 E(BOND)=16.561 E(ANGL)=16.231 | | E(DIHE)=3.602 E(IMPR)=5.097 E(VDW )=45.946 E(ELEC)=94.397 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=1.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 SELRPN: 849 atoms have been selected out of 4815 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 SELRPN: 4815 atoms have been selected out of 4815 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 SELRPN: 5 atoms have been selected out of 4815 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 SELRPN: 7 atoms have been selected out of 4815 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 SELRPN: 6 atoms have been selected out of 4815 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 95 atoms have been selected out of 4815 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 SELRPN: 102 atoms have been selected out of 4815 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4815 atoms have been selected out of 4815 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14445 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.01272 0.00369 0.01204 ang. mom. [amu A/ps] : -5988.31874 68953.42982 39490.57914 kin. ener. [Kcal/mol] : 0.09217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16361.122 E(kin)=355.873 temperature=24.795 | | Etotal =-16716.995 grad(E)=11.609 E(BOND)=755.497 E(ANGL)=378.181 | | E(DIHE)=2232.847 E(IMPR)=117.887 E(VDW )=1355.752 E(ELEC)=-21583.679 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=19.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16764.715 E(kin)=367.559 temperature=25.609 | | Etotal =-17132.274 grad(E)=8.033 E(BOND)=654.971 E(ANGL)=299.603 | | E(DIHE)=2226.442 E(IMPR)=96.536 E(VDW )=1364.476 E(ELEC)=-21803.941 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=22.337 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16619.127 E(kin)=407.835 temperature=28.416 | | Etotal =-17026.962 grad(E)=8.709 E(BOND)=656.579 E(ANGL)=310.902 | | E(DIHE)=2229.307 E(IMPR)=102.227 E(VDW )=1331.160 E(ELEC)=-21684.155 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=19.982 | | 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)=123.187 E(kin)=28.140 temperature=1.961 | | Etotal =100.419 grad(E)=0.725 E(BOND)=19.485 E(ANGL)=16.417 | | E(DIHE)=3.577 E(IMPR)=3.203 E(VDW )=16.562 E(ELEC)=71.595 | | E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=0.931 | | 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 670123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16810.825 E(kin)=359.387 temperature=25.040 | | Etotal =-17170.211 grad(E)=7.674 E(BOND)=661.827 E(ANGL)=279.091 | | E(DIHE)=2226.260 E(IMPR)=96.653 E(VDW )=1458.638 E(ELEC)=-21918.889 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=20.210 | | 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)=-16792.885 E(kin)=364.145 temperature=25.372 | | Etotal =-17157.029 grad(E)=7.837 E(BOND)=642.364 E(ANGL)=291.391 | | E(DIHE)=2226.161 E(IMPR)=91.493 E(VDW )=1425.733 E(ELEC)=-21862.618 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=21.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.453 E(kin)=7.248 temperature=0.505 | | Etotal =13.503 grad(E)=0.254 E(BOND)=11.978 E(ANGL)=7.296 | | E(DIHE)=1.129 E(IMPR)=2.558 E(VDW )=30.390 E(ELEC)=37.322 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=0.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16706.006 E(kin)=385.990 temperature=26.894 | | Etotal =-17091.996 grad(E)=8.273 E(BOND)=649.472 E(ANGL)=301.146 | | E(DIHE)=2227.734 E(IMPR)=96.860 E(VDW )=1378.446 E(ELEC)=-21773.387 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=20.735 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.393 E(kin)=29.990 temperature=2.090 | | Etotal =96.760 grad(E)=0.696 E(BOND)=17.666 E(ANGL)=16.017 | | E(DIHE)=3.084 E(IMPR)=6.100 E(VDW )=53.244 E(ELEC)=105.932 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=1.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16798.166 E(kin)=363.273 temperature=25.311 | | Etotal =-17161.439 grad(E)=7.707 E(BOND)=649.314 E(ANGL)=286.355 | | E(DIHE)=2229.324 E(IMPR)=89.925 E(VDW )=1423.645 E(ELEC)=-21866.856 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=18.901 | | 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)=-16806.101 E(kin)=357.409 temperature=24.902 | | Etotal =-17163.510 grad(E)=7.769 E(BOND)=643.584 E(ANGL)=288.974 | | E(DIHE)=2228.012 E(IMPR)=91.724 E(VDW )=1437.798 E(ELEC)=-21880.985 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=20.276 | | 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)=5.118 E(kin)=5.668 temperature=0.395 | | Etotal =7.782 grad(E)=0.168 E(BOND)=9.649 E(ANGL)=4.295 | | E(DIHE)=1.135 E(IMPR)=2.063 E(VDW )=8.118 E(ELEC)=14.522 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=0.790 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16739.371 E(kin)=376.463 temperature=26.230 | | Etotal =-17115.834 grad(E)=8.105 E(BOND)=647.509 E(ANGL)=297.089 | | E(DIHE)=2227.827 E(IMPR)=95.148 E(VDW )=1398.230 E(ELEC)=-21809.253 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=20.582 | | 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)=111.291 E(kin)=28.139 temperature=1.961 | | Etotal =86.014 grad(E)=0.624 E(BOND)=15.710 E(ANGL)=14.495 | | E(DIHE)=2.605 E(IMPR)=5.664 E(VDW )=51.911 E(ELEC)=100.619 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=1.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16767.191 E(kin)=346.455 temperature=24.139 | | Etotal =-17113.646 grad(E)=8.191 E(BOND)=654.994 E(ANGL)=302.877 | | E(DIHE)=2233.528 E(IMPR)=92.889 E(VDW )=1359.561 E(ELEC)=-21787.275 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=20.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16787.002 E(kin)=354.758 temperature=24.717 | | Etotal =-17141.760 grad(E)=7.875 E(BOND)=640.013 E(ANGL)=292.372 | | E(DIHE)=2232.467 E(IMPR)=91.531 E(VDW )=1374.039 E(ELEC)=-21800.624 | | E(HARM)=0.000 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=20.666 | | 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)=9.196 E(kin)=4.589 temperature=0.320 | | Etotal =11.822 grad(E)=0.124 E(BOND)=10.277 E(ANGL)=4.547 | | E(DIHE)=2.058 E(IMPR)=1.812 E(VDW )=20.180 E(ELEC)=24.619 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=0.797 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16751.279 E(kin)=371.036 temperature=25.852 | | Etotal =-17122.315 grad(E)=8.047 E(BOND)=645.635 E(ANGL)=295.910 | | E(DIHE)=2228.987 E(IMPR)=94.244 E(VDW )=1392.182 E(ELEC)=-21807.095 | | E(HARM)=0.000 E(CDIH)=7.219 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.670 E(kin)=26.220 temperature=1.827 | | Etotal =75.563 grad(E)=0.553 E(BOND)=14.901 E(ANGL)=12.920 | | E(DIHE)=3.191 E(IMPR)=5.228 E(VDW )=47.250 E(ELEC)=88.083 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=0.999 | | 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] : 27.86552 -0.38443 -13.63999 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14445 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17113.646 grad(E)=8.191 E(BOND)=654.994 E(ANGL)=302.877 | | E(DIHE)=2233.528 E(IMPR)=92.889 E(VDW )=1359.561 E(ELEC)=-21787.275 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=20.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17121.686 grad(E)=7.892 E(BOND)=651.249 E(ANGL)=299.539 | | E(DIHE)=2233.542 E(IMPR)=92.075 E(VDW )=1359.478 E(ELEC)=-21787.274 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=20.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17180.486 grad(E)=5.501 E(BOND)=622.404 E(ANGL)=275.556 | | E(DIHE)=2233.709 E(IMPR)=87.185 E(VDW )=1358.828 E(ELEC)=-21787.268 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=20.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17224.963 grad(E)=5.054 E(BOND)=591.642 E(ANGL)=260.033 | | E(DIHE)=2234.255 E(IMPR)=89.995 E(VDW )=1358.053 E(ELEC)=-21787.258 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=20.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.589 grad(E)=8.132 E(BOND)=570.726 E(ANGL)=254.345 | | E(DIHE)=2235.000 E(IMPR)=105.683 E(VDW )=1356.796 E(ELEC)=-21786.141 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=20.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17249.185 grad(E)=4.117 E(BOND)=577.059 E(ANGL)=255.796 | | E(DIHE)=2234.644 E(IMPR)=84.539 E(VDW )=1357.277 E(ELEC)=-21786.617 | | E(HARM)=0.000 E(CDIH)=7.711 E(NCS )=0.000 E(NOE )=20.407 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17273.322 grad(E)=2.588 E(BOND)=565.132 E(ANGL)=247.952 | | E(DIHE)=2234.833 E(IMPR)=80.463 E(VDW )=1356.305 E(ELEC)=-21786.071 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=20.477 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17281.435 grad(E)=3.131 E(BOND)=560.503 E(ANGL)=243.336 | | E(DIHE)=2235.115 E(IMPR)=81.581 E(VDW )=1355.485 E(ELEC)=-21785.532 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=20.556 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17285.370 grad(E)=5.310 E(BOND)=556.322 E(ANGL)=238.923 | | E(DIHE)=2234.863 E(IMPR)=88.860 E(VDW )=1354.157 E(ELEC)=-21786.513 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=20.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17291.858 grad(E)=2.628 E(BOND)=557.096 E(ANGL)=240.149 | | E(DIHE)=2234.927 E(IMPR)=79.316 E(VDW )=1354.702 E(ELEC)=-21786.079 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=20.604 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17302.723 grad(E)=1.977 E(BOND)=553.324 E(ANGL)=237.275 | | E(DIHE)=2234.823 E(IMPR)=77.771 E(VDW )=1353.745 E(ELEC)=-21787.663 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=20.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17305.963 grad(E)=2.926 E(BOND)=551.740 E(ANGL)=235.742 | | E(DIHE)=2234.799 E(IMPR)=79.900 E(VDW )=1352.948 E(ELEC)=-21789.118 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=20.641 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17318.885 grad(E)=3.024 E(BOND)=549.971 E(ANGL)=232.486 | | E(DIHE)=2234.777 E(IMPR)=79.413 E(VDW )=1350.785 E(ELEC)=-21794.407 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=20.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17318.976 grad(E)=2.781 E(BOND)=549.882 E(ANGL)=232.587 | | E(DIHE)=2234.770 E(IMPR)=78.770 E(VDW )=1350.934 E(ELEC)=-21794.002 | | E(HARM)=0.000 E(CDIH)=7.444 E(NCS )=0.000 E(NOE )=20.639 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17330.794 grad(E)=2.277 E(BOND)=549.835 E(ANGL)=230.411 | | E(DIHE)=2234.751 E(IMPR)=77.796 E(VDW )=1348.778 E(ELEC)=-21800.470 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=20.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17330.795 grad(E)=2.289 E(BOND)=549.849 E(ANGL)=230.410 | | E(DIHE)=2234.752 E(IMPR)=77.826 E(VDW )=1348.768 E(ELEC)=-21800.503 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=20.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17342.544 grad(E)=1.687 E(BOND)=549.944 E(ANGL)=228.375 | | E(DIHE)=2234.267 E(IMPR)=76.166 E(VDW )=1347.492 E(ELEC)=-21806.765 | | E(HARM)=0.000 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=20.533 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17345.842 grad(E)=2.450 E(BOND)=552.455 E(ANGL)=227.928 | | E(DIHE)=2234.049 E(IMPR)=77.473 E(VDW )=1346.597 E(ELEC)=-21812.250 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=20.487 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17360.112 grad(E)=2.790 E(BOND)=554.182 E(ANGL)=226.507 | | E(DIHE)=2233.965 E(IMPR)=78.496 E(VDW )=1345.280 E(ELEC)=-21826.059 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=20.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.150 grad(E)=2.651 E(BOND)=553.904 E(ANGL)=226.419 | | E(DIHE)=2233.957 E(IMPR)=78.108 E(VDW )=1345.318 E(ELEC)=-21825.385 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=20.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17365.555 grad(E)=4.254 E(BOND)=558.051 E(ANGL)=226.357 | | E(DIHE)=2233.768 E(IMPR)=83.505 E(VDW )=1344.596 E(ELEC)=-21839.199 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=20.202 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17368.968 grad(E)=2.419 E(BOND)=555.388 E(ANGL)=225.863 | | E(DIHE)=2233.814 E(IMPR)=77.719 E(VDW )=1344.738 E(ELEC)=-21833.908 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=20.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.348 grad(E)=1.427 E(BOND)=556.980 E(ANGL)=224.574 | | E(DIHE)=2233.415 E(IMPR)=76.055 E(VDW )=1344.388 E(ELEC)=-21841.165 | | E(HARM)=0.000 E(CDIH)=7.255 E(NCS )=0.000 E(NOE )=20.152 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.128 grad(E)=1.742 E(BOND)=558.574 E(ANGL)=224.537 | | E(DIHE)=2233.295 E(IMPR)=76.635 E(VDW )=1344.343 E(ELEC)=-21843.942 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=20.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17384.338 grad(E)=1.945 E(BOND)=558.811 E(ANGL)=223.737 | | E(DIHE)=2233.172 E(IMPR)=76.857 E(VDW )=1344.101 E(ELEC)=-21848.339 | | E(HARM)=0.000 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=20.040 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17384.339 grad(E)=1.924 E(BOND)=558.797 E(ANGL)=223.739 | | E(DIHE)=2233.174 E(IMPR)=76.817 E(VDW )=1344.102 E(ELEC)=-21848.291 | | E(HARM)=0.000 E(CDIH)=7.282 E(NCS )=0.000 E(NOE )=20.041 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17390.399 grad(E)=1.649 E(BOND)=558.168 E(ANGL)=223.423 | | E(DIHE)=2232.971 E(IMPR)=75.679 E(VDW )=1343.877 E(ELEC)=-21851.657 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=19.979 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17390.564 grad(E)=1.933 E(BOND)=558.276 E(ANGL)=223.511 | | E(DIHE)=2232.939 E(IMPR)=76.052 E(VDW )=1343.859 E(ELEC)=-21852.311 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=19.968 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17397.280 grad(E)=2.091 E(BOND)=556.335 E(ANGL)=223.736 | | E(DIHE)=2232.328 E(IMPR)=75.900 E(VDW )=1343.813 E(ELEC)=-21856.311 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=19.917 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17397.323 grad(E)=2.264 E(BOND)=556.271 E(ANGL)=223.832 | | E(DIHE)=2232.280 E(IMPR)=76.218 E(VDW )=1343.826 E(ELEC)=-21856.654 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=19.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.834 grad(E)=1.714 E(BOND)=554.825 E(ANGL)=224.730 | | E(DIHE)=2231.753 E(IMPR)=75.493 E(VDW )=1343.985 E(ELEC)=-21861.459 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17403.843 grad(E)=1.651 E(BOND)=554.824 E(ANGL)=224.665 | | E(DIHE)=2231.770 E(IMPR)=75.375 E(VDW )=1343.972 E(ELEC)=-21861.290 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=19.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17408.700 grad(E)=1.049 E(BOND)=553.575 E(ANGL)=224.165 | | E(DIHE)=2231.930 E(IMPR)=74.265 E(VDW )=1344.158 E(ELEC)=-21863.659 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=19.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17409.624 grad(E)=1.358 E(BOND)=553.513 E(ANGL)=224.245 | | E(DIHE)=2232.069 E(IMPR)=74.534 E(VDW )=1344.351 E(ELEC)=-21865.235 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=19.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17413.977 grad(E)=1.419 E(BOND)=551.966 E(ANGL)=223.880 | | E(DIHE)=2231.732 E(IMPR)=74.374 E(VDW )=1345.058 E(ELEC)=-21867.873 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=19.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17414.033 grad(E)=1.590 E(BOND)=551.888 E(ANGL)=223.911 | | E(DIHE)=2231.695 E(IMPR)=74.634 E(VDW )=1345.160 E(ELEC)=-21868.207 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=19.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.647 grad(E)=2.182 E(BOND)=551.077 E(ANGL)=223.428 | | E(DIHE)=2231.461 E(IMPR)=75.763 E(VDW )=1346.498 E(ELEC)=-21872.797 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=19.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17417.768 grad(E)=1.833 E(BOND)=551.099 E(ANGL)=223.426 | | E(DIHE)=2231.494 E(IMPR)=75.117 E(VDW )=1346.279 E(ELEC)=-21872.098 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=19.870 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.892 grad(E)=1.162 E(BOND)=551.162 E(ANGL)=222.928 | | E(DIHE)=2231.604 E(IMPR)=74.092 E(VDW )=1347.710 E(ELEC)=-21877.358 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=19.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17423.715 grad(E)=1.496 E(BOND)=551.800 E(ANGL)=223.048 | | E(DIHE)=2231.690 E(IMPR)=74.555 E(VDW )=1348.641 E(ELEC)=-21880.462 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=19.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.932 grad(E)=1.702 E(BOND)=553.057 E(ANGL)=222.376 | | E(DIHE)=2231.664 E(IMPR)=74.858 E(VDW )=1350.324 E(ELEC)=-21887.370 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=20.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.950 grad(E)=1.817 E(BOND)=553.199 E(ANGL)=222.365 | | E(DIHE)=2231.663 E(IMPR)=75.050 E(VDW )=1350.449 E(ELEC)=-21887.850 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=20.061 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.199 grad(E)=1.349 E(BOND)=555.446 E(ANGL)=222.039 | | E(DIHE)=2231.300 E(IMPR)=74.323 E(VDW )=1352.527 E(ELEC)=-21895.211 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=20.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17432.199 grad(E)=1.353 E(BOND)=555.456 E(ANGL)=222.039 | | E(DIHE)=2231.299 E(IMPR)=74.328 E(VDW )=1352.534 E(ELEC)=-21895.234 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=20.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.670 grad(E)=1.007 E(BOND)=555.588 E(ANGL)=221.204 | | E(DIHE)=2231.127 E(IMPR)=73.750 E(VDW )=1353.779 E(ELEC)=-21898.533 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=20.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-17436.659 grad(E)=1.473 E(BOND)=556.317 E(ANGL)=220.863 | | E(DIHE)=2230.995 E(IMPR)=74.194 E(VDW )=1354.958 E(ELEC)=-21901.457 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=20.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17439.546 grad(E)=1.876 E(BOND)=557.882 E(ANGL)=219.583 | | E(DIHE)=2231.050 E(IMPR)=74.352 E(VDW )=1357.643 E(ELEC)=-21907.668 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=20.556 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17439.957 grad(E)=1.333 E(BOND)=557.236 E(ANGL)=219.777 | | E(DIHE)=2231.029 E(IMPR)=73.573 E(VDW )=1356.913 E(ELEC)=-21906.054 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=20.505 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.145 grad(E)=1.061 E(BOND)=557.822 E(ANGL)=218.813 | | E(DIHE)=2231.238 E(IMPR)=73.334 E(VDW )=1358.628 E(ELEC)=-21910.586 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=20.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.252 grad(E)=1.261 E(BOND)=558.101 E(ANGL)=218.693 | | E(DIHE)=2231.288 E(IMPR)=73.603 E(VDW )=1359.021 E(ELEC)=-21911.580 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=20.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17446.186 grad(E)=1.355 E(BOND)=558.263 E(ANGL)=218.456 | | E(DIHE)=2231.338 E(IMPR)=73.887 E(VDW )=1360.951 E(ELEC)=-21916.649 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=20.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.186 grad(E)=1.347 E(BOND)=558.259 E(ANGL)=218.455 | | E(DIHE)=2231.338 E(IMPR)=73.875 E(VDW )=1360.939 E(ELEC)=-21916.620 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=20.700 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.083 grad(E)=1.328 E(BOND)=557.393 E(ANGL)=218.740 | | E(DIHE)=2231.229 E(IMPR)=73.852 E(VDW )=1363.050 E(ELEC)=-21920.847 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=20.696 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17449.083 grad(E)=1.311 E(BOND)=557.396 E(ANGL)=218.732 | | E(DIHE)=2231.230 E(IMPR)=73.830 E(VDW )=1363.022 E(ELEC)=-21920.793 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=20.696 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17452.373 grad(E)=0.921 E(BOND)=555.785 E(ANGL)=218.897 | | E(DIHE)=2230.936 E(IMPR)=73.243 E(VDW )=1365.244 E(ELEC)=-21923.898 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=20.633 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17452.504 grad(E)=1.100 E(BOND)=555.586 E(ANGL)=219.064 | | E(DIHE)=2230.873 E(IMPR)=73.412 E(VDW )=1365.803 E(ELEC)=-21924.649 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=20.619 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17454.620 grad(E)=1.443 E(BOND)=554.303 E(ANGL)=218.784 | | E(DIHE)=2230.607 E(IMPR)=73.681 E(VDW )=1367.864 E(ELEC)=-21927.212 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=20.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17454.651 grad(E)=1.282 E(BOND)=554.380 E(ANGL)=218.777 | | E(DIHE)=2230.635 E(IMPR)=73.500 E(VDW )=1367.637 E(ELEC)=-21926.936 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=20.531 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.413 grad(E)=1.140 E(BOND)=554.043 E(ANGL)=218.532 | | E(DIHE)=2230.432 E(IMPR)=73.404 E(VDW )=1369.529 E(ELEC)=-21929.705 | | E(HARM)=0.000 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=20.425 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17456.471 grad(E)=0.947 E(BOND)=554.028 E(ANGL)=218.522 | | E(DIHE)=2230.461 E(IMPR)=73.217 E(VDW )=1369.236 E(ELEC)=-21929.284 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=20.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.999 grad(E)=0.724 E(BOND)=553.944 E(ANGL)=218.198 | | E(DIHE)=2230.415 E(IMPR)=73.174 E(VDW )=1370.181 E(ELEC)=-21931.185 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=20.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17458.614 grad(E)=1.113 E(BOND)=554.150 E(ANGL)=218.031 | | E(DIHE)=2230.373 E(IMPR)=73.710 E(VDW )=1371.298 E(ELEC)=-21933.373 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=20.306 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17460.587 grad(E)=1.165 E(BOND)=554.838 E(ANGL)=217.930 | | E(DIHE)=2230.281 E(IMPR)=73.642 E(VDW )=1373.549 E(ELEC)=-21937.806 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=20.156 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17460.599 grad(E)=1.077 E(BOND)=554.757 E(ANGL)=217.915 | | E(DIHE)=2230.287 E(IMPR)=73.548 E(VDW )=1373.380 E(ELEC)=-21937.481 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=20.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17462.949 grad(E)=0.843 E(BOND)=555.238 E(ANGL)=217.663 | | E(DIHE)=2230.082 E(IMPR)=73.396 E(VDW )=1375.354 E(ELEC)=-21941.462 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=20.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17463.129 grad(E)=1.080 E(BOND)=555.600 E(ANGL)=217.694 | | E(DIHE)=2230.017 E(IMPR)=73.666 E(VDW )=1376.093 E(ELEC)=-21942.907 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=19.981 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17464.473 grad(E)=1.662 E(BOND)=556.828 E(ANGL)=217.315 | | E(DIHE)=2230.100 E(IMPR)=74.286 E(VDW )=1379.047 E(ELEC)=-21948.512 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=19.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17464.851 grad(E)=1.079 E(BOND)=556.283 E(ANGL)=217.342 | | E(DIHE)=2230.067 E(IMPR)=73.561 E(VDW )=1378.086 E(ELEC)=-21946.726 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=19.879 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17466.617 grad(E)=0.919 E(BOND)=557.057 E(ANGL)=217.004 | | E(DIHE)=2230.197 E(IMPR)=73.337 E(VDW )=1380.165 E(ELEC)=-21950.794 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=19.804 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17466.618 grad(E)=0.944 E(BOND)=557.089 E(ANGL)=217.000 | | E(DIHE)=2230.201 E(IMPR)=73.359 E(VDW )=1380.225 E(ELEC)=-21950.908 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=19.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17468.363 grad(E)=0.741 E(BOND)=557.555 E(ANGL)=217.054 | | E(DIHE)=2229.941 E(IMPR)=73.176 E(VDW )=1381.943 E(ELEC)=-21954.434 | | E(HARM)=0.000 E(CDIH)=6.643 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17468.523 grad(E)=0.969 E(BOND)=557.889 E(ANGL)=217.173 | | E(DIHE)=2229.844 E(IMPR)=73.379 E(VDW )=1382.659 E(ELEC)=-21955.869 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=19.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17469.473 grad(E)=1.642 E(BOND)=558.516 E(ANGL)=217.290 | | E(DIHE)=2229.528 E(IMPR)=74.257 E(VDW )=1384.983 E(ELEC)=-21960.482 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=19.691 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17469.791 grad(E)=1.045 E(BOND)=558.206 E(ANGL)=217.186 | | E(DIHE)=2229.631 E(IMPR)=73.513 E(VDW )=1384.194 E(ELEC)=-21958.943 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=19.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.419 grad(E)=0.645 E(BOND)=558.292 E(ANGL)=217.007 | | E(DIHE)=2229.524 E(IMPR)=73.306 E(VDW )=1385.674 E(ELEC)=-21961.642 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=19.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17471.561 grad(E)=0.800 E(BOND)=558.466 E(ANGL)=217.029 | | E(DIHE)=2229.487 E(IMPR)=73.466 E(VDW )=1386.273 E(ELEC)=-21962.706 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=19.670 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17473.062 grad(E)=0.620 E(BOND)=557.833 E(ANGL)=216.790 | | E(DIHE)=2229.317 E(IMPR)=73.607 E(VDW )=1387.453 E(ELEC)=-21964.441 | | E(HARM)=0.000 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=19.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17473.436 grad(E)=0.916 E(BOND)=557.572 E(ANGL)=216.773 | | E(DIHE)=2229.187 E(IMPR)=74.087 E(VDW )=1388.433 E(ELEC)=-21965.840 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=19.664 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17474.324 grad(E)=1.414 E(BOND)=557.031 E(ANGL)=217.136 | | E(DIHE)=2228.992 E(IMPR)=74.558 E(VDW )=1390.594 E(ELEC)=-21969.018 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=19.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17474.664 grad(E)=0.871 E(BOND)=557.107 E(ANGL)=216.937 | | E(DIHE)=2229.055 E(IMPR)=73.957 E(VDW )=1389.834 E(ELEC)=-21967.924 | | E(HARM)=0.000 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=19.667 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17476.037 grad(E)=0.647 E(BOND)=556.920 E(ANGL)=217.255 | | E(DIHE)=2228.902 E(IMPR)=73.682 E(VDW )=1391.033 E(ELEC)=-21970.258 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=19.671 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17476.117 grad(E)=0.804 E(BOND)=556.960 E(ANGL)=217.413 | | E(DIHE)=2228.858 E(IMPR)=73.765 E(VDW )=1391.412 E(ELEC)=-21970.977 | | E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=19.673 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17477.148 grad(E)=1.035 E(BOND)=557.077 E(ANGL)=217.711 | | E(DIHE)=2228.654 E(IMPR)=73.933 E(VDW )=1392.710 E(ELEC)=-21973.713 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=19.693 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17477.178 grad(E)=0.879 E(BOND)=557.029 E(ANGL)=217.648 | | E(DIHE)=2228.682 E(IMPR)=73.790 E(VDW )=1392.520 E(ELEC)=-21973.322 | | E(HARM)=0.000 E(CDIH)=6.786 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17478.388 grad(E)=0.704 E(BOND)=557.069 E(ANGL)=217.798 | | E(DIHE)=2228.589 E(IMPR)=73.496 E(VDW )=1393.632 E(ELEC)=-21975.446 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=19.729 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17478.412 grad(E)=0.807 E(BOND)=557.114 E(ANGL)=217.849 | | E(DIHE)=2228.575 E(IMPR)=73.550 E(VDW )=1393.819 E(ELEC)=-21975.793 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=19.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17479.715 grad(E)=0.718 E(BOND)=556.995 E(ANGL)=217.809 | | E(DIHE)=2228.495 E(IMPR)=73.343 E(VDW )=1394.938 E(ELEC)=-21977.792 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=19.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17479.804 grad(E)=0.921 E(BOND)=557.035 E(ANGL)=217.852 | | E(DIHE)=2228.472 E(IMPR)=73.468 E(VDW )=1395.326 E(ELEC)=-21978.466 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=19.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.752 grad(E)=1.199 E(BOND)=557.394 E(ANGL)=217.697 | | E(DIHE)=2228.424 E(IMPR)=73.753 E(VDW )=1396.923 E(ELEC)=-21981.517 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=19.926 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17480.859 grad(E)=0.881 E(BOND)=557.254 E(ANGL)=217.699 | | E(DIHE)=2228.434 E(IMPR)=73.450 E(VDW )=1396.530 E(ELEC)=-21980.781 | | E(HARM)=0.000 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=19.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17482.089 grad(E)=0.554 E(BOND)=557.766 E(ANGL)=217.535 | | E(DIHE)=2228.430 E(IMPR)=73.194 E(VDW )=1397.692 E(ELEC)=-21983.285 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=19.951 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17482.187 grad(E)=0.686 E(BOND)=558.045 E(ANGL)=217.541 | | E(DIHE)=2228.433 E(IMPR)=73.286 E(VDW )=1398.137 E(ELEC)=-21984.219 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=19.970 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17483.312 grad(E)=0.513 E(BOND)=558.555 E(ANGL)=217.628 | | E(DIHE)=2228.313 E(IMPR)=73.186 E(VDW )=1399.130 E(ELEC)=-21986.630 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=19.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17483.522 grad(E)=0.721 E(BOND)=559.069 E(ANGL)=217.801 | | E(DIHE)=2228.241 E(IMPR)=73.322 E(VDW )=1399.796 E(ELEC)=-21988.208 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=19.956 | | 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= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-17484.089 grad(E)=1.382 E(BOND)=559.756 E(ANGL)=217.743 | | E(DIHE)=2228.147 E(IMPR)=73.767 E(VDW )=1401.626 E(ELEC)=-21991.561 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=19.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17484.369 grad(E)=0.838 E(BOND)=559.414 E(ANGL)=217.712 | | E(DIHE)=2228.177 E(IMPR)=73.278 E(VDW )=1400.949 E(ELEC)=-21990.339 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=19.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17485.501 grad(E)=0.554 E(BOND)=559.481 E(ANGL)=217.427 | | E(DIHE)=2228.206 E(IMPR)=72.976 E(VDW )=1402.151 E(ELEC)=-21992.190 | | E(HARM)=0.000 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=19.855 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17485.646 grad(E)=0.720 E(BOND)=559.636 E(ANGL)=217.365 | | E(DIHE)=2228.225 E(IMPR)=73.026 E(VDW )=1402.772 E(ELEC)=-21993.125 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=19.828 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17486.889 grad(E)=0.559 E(BOND)=559.585 E(ANGL)=217.110 | | E(DIHE)=2228.237 E(IMPR)=72.953 E(VDW )=1404.145 E(ELEC)=-21995.336 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=19.772 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17487.037 grad(E)=0.752 E(BOND)=559.695 E(ANGL)=217.075 | | E(DIHE)=2228.254 E(IMPR)=73.119 E(VDW )=1404.824 E(ELEC)=-21996.404 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=19.746 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17487.989 grad(E)=1.076 E(BOND)=559.753 E(ANGL)=216.957 | | E(DIHE)=2228.248 E(IMPR)=73.493 E(VDW )=1407.057 E(ELEC)=-21999.763 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=19.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17488.094 grad(E)=0.798 E(BOND)=559.665 E(ANGL)=216.933 | | E(DIHE)=2228.245 E(IMPR)=73.212 E(VDW )=1406.513 E(ELEC)=-21998.959 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=19.673 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17488.819 grad(E)=0.967 E(BOND)=559.481 E(ANGL)=216.829 | | E(DIHE)=2228.209 E(IMPR)=73.406 E(VDW )=1408.295 E(ELEC)=-22001.246 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=19.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17488.898 grad(E)=0.710 E(BOND)=559.481 E(ANGL)=216.825 | | E(DIHE)=2228.215 E(IMPR)=73.188 E(VDW )=1407.864 E(ELEC)=-22000.700 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=19.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17489.756 grad(E)=0.521 E(BOND)=559.152 E(ANGL)=216.745 | | E(DIHE)=2228.116 E(IMPR)=73.043 E(VDW )=1408.942 E(ELEC)=-22001.974 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=19.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17489.878 grad(E)=0.706 E(BOND)=559.068 E(ANGL)=216.761 | | E(DIHE)=2228.065 E(IMPR)=73.141 E(VDW )=1409.538 E(ELEC)=-22002.668 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=19.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17490.496 grad(E)=1.037 E(BOND)=558.821 E(ANGL)=216.695 | | E(DIHE)=2227.959 E(IMPR)=73.576 E(VDW )=1411.194 E(ELEC)=-22004.941 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=19.518 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17490.590 grad(E)=0.737 E(BOND)=558.849 E(ANGL)=216.684 | | E(DIHE)=2227.986 E(IMPR)=73.276 E(VDW )=1410.749 E(ELEC)=-22004.337 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17491.527 grad(E)=0.539 E(BOND)=558.806 E(ANGL)=216.600 | | E(DIHE)=2227.983 E(IMPR)=73.170 E(VDW )=1411.969 E(ELEC)=-22006.227 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=19.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17491.631 grad(E)=0.710 E(BOND)=558.884 E(ANGL)=216.623 | | E(DIHE)=2227.985 E(IMPR)=73.274 E(VDW )=1412.539 E(ELEC)=-22007.096 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=19.509 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17492.315 grad(E)=1.001 E(BOND)=559.169 E(ANGL)=216.838 | | E(DIHE)=2227.910 E(IMPR)=73.307 E(VDW )=1414.327 E(ELEC)=-22010.003 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=19.497 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17492.379 grad(E)=0.758 E(BOND)=559.071 E(ANGL)=216.767 | | E(DIHE)=2227.926 E(IMPR)=73.144 E(VDW )=1413.920 E(ELEC)=-22009.347 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=19.500 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.381 grad(E)=0.484 E(BOND)=559.293 E(ANGL)=216.936 | | E(DIHE)=2227.773 E(IMPR)=72.977 E(VDW )=1415.282 E(ELEC)=-22011.787 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=19.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17493.512 grad(E)=0.619 E(BOND)=559.525 E(ANGL)=217.105 | | E(DIHE)=2227.698 E(IMPR)=73.054 E(VDW )=1415.991 E(ELEC)=-22013.035 | | E(HARM)=0.000 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=19.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17494.494 grad(E)=0.534 E(BOND)=559.644 E(ANGL)=216.886 | | E(DIHE)=2227.673 E(IMPR)=72.919 E(VDW )=1417.306 E(ELEC)=-22015.093 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=19.543 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17494.593 grad(E)=0.716 E(BOND)=559.801 E(ANGL)=216.855 | | E(DIHE)=2227.666 E(IMPR)=72.999 E(VDW )=1417.884 E(ELEC)=-22015.980 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=19.564 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17494.964 grad(E)=1.308 E(BOND)=560.252 E(ANGL)=216.593 | | E(DIHE)=2227.547 E(IMPR)=73.462 E(VDW )=1419.836 E(ELEC)=-22018.876 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=19.676 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17495.245 grad(E)=0.736 E(BOND)=560.006 E(ANGL)=216.652 | | E(DIHE)=2227.592 E(IMPR)=72.975 E(VDW )=1419.055 E(ELEC)=-22017.731 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=19.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17496.068 grad(E)=0.523 E(BOND)=560.228 E(ANGL)=216.453 | | E(DIHE)=2227.464 E(IMPR)=72.918 E(VDW )=1420.223 E(ELEC)=-22019.617 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=19.707 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17496.128 grad(E)=0.658 E(BOND)=560.360 E(ANGL)=216.416 | | E(DIHE)=2227.420 E(IMPR)=73.030 E(VDW )=1420.640 E(ELEC)=-22020.281 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=19.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17496.984 grad(E)=0.542 E(BOND)=560.634 E(ANGL)=216.394 | | E(DIHE)=2227.362 E(IMPR)=72.912 E(VDW )=1421.879 E(ELEC)=-22022.553 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=19.789 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17497.023 grad(E)=0.664 E(BOND)=560.755 E(ANGL)=216.421 | | E(DIHE)=2227.349 E(IMPR)=72.981 E(VDW )=1422.215 E(ELEC)=-22023.159 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=19.804 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17497.755 grad(E)=0.849 E(BOND)=560.946 E(ANGL)=216.488 | | E(DIHE)=2227.286 E(IMPR)=73.237 E(VDW )=1423.773 E(ELEC)=-22025.960 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=19.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17497.781 grad(E)=0.710 E(BOND)=560.888 E(ANGL)=216.458 | | E(DIHE)=2227.295 E(IMPR)=73.112 E(VDW )=1423.529 E(ELEC)=-22025.528 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=19.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17498.666 grad(E)=0.556 E(BOND)=560.806 E(ANGL)=216.414 | | E(DIHE)=2227.202 E(IMPR)=73.081 E(VDW )=1424.854 E(ELEC)=-22027.493 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=19.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17498.692 grad(E)=0.652 E(BOND)=560.827 E(ANGL)=216.431 | | E(DIHE)=2227.185 E(IMPR)=73.157 E(VDW )=1425.127 E(ELEC)=-22027.891 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=19.856 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17499.380 grad(E)=0.739 E(BOND)=560.512 E(ANGL)=216.114 | | E(DIHE)=2227.073 E(IMPR)=73.340 E(VDW )=1426.485 E(ELEC)=-22029.340 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17499.388 grad(E)=0.664 E(BOND)=560.528 E(ANGL)=216.136 | | E(DIHE)=2227.083 E(IMPR)=73.274 E(VDW )=1426.350 E(ELEC)=-22029.198 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=19.876 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.142 grad(E)=0.535 E(BOND)=560.259 E(ANGL)=215.776 | | E(DIHE)=2227.036 E(IMPR)=73.212 E(VDW )=1427.634 E(ELEC)=-22030.480 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=19.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17500.147 grad(E)=0.580 E(BOND)=560.252 E(ANGL)=215.753 | | E(DIHE)=2227.032 E(IMPR)=73.240 E(VDW )=1427.751 E(ELEC)=-22030.595 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=19.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.903 grad(E)=0.482 E(BOND)=560.197 E(ANGL)=215.740 | | E(DIHE)=2226.934 E(IMPR)=72.992 E(VDW )=1428.819 E(ELEC)=-22032.031 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=19.886 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17500.982 grad(E)=0.647 E(BOND)=560.245 E(ANGL)=215.782 | | E(DIHE)=2226.893 E(IMPR)=73.005 E(VDW )=1429.298 E(ELEC)=-22032.665 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=19.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17501.373 grad(E)=1.043 E(BOND)=560.480 E(ANGL)=216.244 | | E(DIHE)=2226.789 E(IMPR)=73.146 E(VDW )=1430.749 E(ELEC)=-22035.175 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=19.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17501.527 grad(E)=0.643 E(BOND)=560.354 E(ANGL)=216.053 | | E(DIHE)=2226.824 E(IMPR)=72.892 E(VDW )=1430.241 E(ELEC)=-22034.306 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=19.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.233 grad(E)=0.464 E(BOND)=560.493 E(ANGL)=216.304 | | E(DIHE)=2226.795 E(IMPR)=72.777 E(VDW )=1431.151 E(ELEC)=-22036.057 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=19.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17502.310 grad(E)=0.609 E(BOND)=560.623 E(ANGL)=216.458 | | E(DIHE)=2226.783 E(IMPR)=72.851 E(VDW )=1431.569 E(ELEC)=-22036.849 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=19.800 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17502.945 grad(E)=0.761 E(BOND)=560.864 E(ANGL)=216.223 | | E(DIHE)=2226.797 E(IMPR)=73.131 E(VDW )=1432.744 E(ELEC)=-22038.846 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=19.730 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17502.950 grad(E)=0.693 E(BOND)=560.831 E(ANGL)=216.235 | | E(DIHE)=2226.795 E(IMPR)=73.069 E(VDW )=1432.641 E(ELEC)=-22038.674 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=19.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.567 grad(E)=0.602 E(BOND)=561.053 E(ANGL)=215.892 | | E(DIHE)=2226.810 E(IMPR)=73.250 E(VDW )=1433.715 E(ELEC)=-22040.382 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=19.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17503.568 grad(E)=0.580 E(BOND)=561.041 E(ANGL)=215.901 | | E(DIHE)=2226.809 E(IMPR)=73.230 E(VDW )=1433.676 E(ELEC)=-22040.322 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=19.671 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.195 grad(E)=0.389 E(BOND)=561.163 E(ANGL)=215.837 | | E(DIHE)=2226.741 E(IMPR)=73.204 E(VDW )=1434.392 E(ELEC)=-22041.621 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=19.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17504.354 grad(E)=0.524 E(BOND)=561.367 E(ANGL)=215.852 | | E(DIHE)=2226.691 E(IMPR)=73.343 E(VDW )=1434.984 E(ELEC)=-22042.677 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=19.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17505.020 grad(E)=0.615 E(BOND)=561.753 E(ANGL)=215.969 | | E(DIHE)=2226.640 E(IMPR)=73.498 E(VDW )=1436.133 E(ELEC)=-22045.022 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=19.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17505.021 grad(E)=0.638 E(BOND)=561.774 E(ANGL)=215.977 | | E(DIHE)=2226.639 E(IMPR)=73.518 E(VDW )=1436.178 E(ELEC)=-22045.112 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=19.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17505.562 grad(E)=0.669 E(BOND)=562.167 E(ANGL)=216.177 | | E(DIHE)=2226.595 E(IMPR)=73.406 E(VDW )=1437.391 E(ELEC)=-22047.236 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=19.531 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17505.582 grad(E)=0.554 E(BOND)=562.084 E(ANGL)=216.133 | | E(DIHE)=2226.601 E(IMPR)=73.356 E(VDW )=1437.198 E(ELEC)=-22046.902 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=19.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17506.154 grad(E)=0.454 E(BOND)=561.989 E(ANGL)=216.124 | | E(DIHE)=2226.476 E(IMPR)=73.260 E(VDW )=1437.913 E(ELEC)=-22047.868 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=19.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17506.235 grad(E)=0.633 E(BOND)=561.999 E(ANGL)=216.159 | | E(DIHE)=2226.410 E(IMPR)=73.324 E(VDW )=1438.306 E(ELEC)=-22048.389 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=19.507 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17506.648 grad(E)=0.788 E(BOND)=561.772 E(ANGL)=216.231 | | E(DIHE)=2226.295 E(IMPR)=73.410 E(VDW )=1439.416 E(ELEC)=-22049.728 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17506.712 grad(E)=0.550 E(BOND)=561.804 E(ANGL)=216.194 | | E(DIHE)=2226.325 E(IMPR)=73.263 E(VDW )=1439.115 E(ELEC)=-22049.369 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=19.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17507.250 grad(E)=0.396 E(BOND)=561.521 E(ANGL)=216.205 | | E(DIHE)=2226.310 E(IMPR)=73.179 E(VDW )=1439.712 E(ELEC)=-22050.115 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=19.488 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-17507.422 grad(E)=0.571 E(BOND)=561.358 E(ANGL)=216.285 | | E(DIHE)=2226.299 E(IMPR)=73.247 E(VDW )=1440.301 E(ELEC)=-22050.837 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=19.487 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17507.683 grad(E)=1.026 E(BOND)=561.025 E(ANGL)=216.478 | | E(DIHE)=2226.122 E(IMPR)=73.684 E(VDW )=1441.555 E(ELEC)=-22052.463 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17507.857 grad(E)=0.588 E(BOND)=561.112 E(ANGL)=216.376 | | E(DIHE)=2226.189 E(IMPR)=73.317 E(VDW )=1441.065 E(ELEC)=-22051.835 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=19.501 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17508.422 grad(E)=0.387 E(BOND)=560.904 E(ANGL)=216.401 | | E(DIHE)=2226.091 E(IMPR)=73.223 E(VDW )=1441.850 E(ELEC)=-22052.842 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17508.478 grad(E)=0.493 E(BOND)=560.872 E(ANGL)=216.445 | | E(DIHE)=2226.053 E(IMPR)=73.268 E(VDW )=1442.190 E(ELEC)=-22053.270 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=19.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17509.045 grad(E)=0.379 E(BOND)=560.748 E(ANGL)=216.116 | | E(DIHE)=2226.107 E(IMPR)=73.059 E(VDW )=1442.951 E(ELEC)=-22054.060 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=19.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 672186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17509.101 grad(E)=0.500 E(BOND)=560.751 E(ANGL)=216.009 | | E(DIHE)=2226.138 E(IMPR)=73.051 E(VDW )=1443.284 E(ELEC)=-22054.400 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=19.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17509.702 grad(E)=0.590 E(BOND)=560.859 E(ANGL)=215.713 | | E(DIHE)=2225.935 E(IMPR)=73.123 E(VDW )=1444.285 E(ELEC)=-22055.761 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=19.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17509.703 grad(E)=0.570 E(BOND)=560.849 E(ANGL)=215.719 | | E(DIHE)=2225.942 E(IMPR)=73.110 E(VDW )=1444.250 E(ELEC)=-22055.713 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=19.658 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17510.020 grad(E)=0.851 E(BOND)=561.215 E(ANGL)=215.689 | | E(DIHE)=2225.846 E(IMPR)=73.212 E(VDW )=1445.120 E(ELEC)=-22057.315 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=19.729 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17510.111 grad(E)=0.548 E(BOND)=561.066 E(ANGL)=215.678 | | E(DIHE)=2225.875 E(IMPR)=73.045 E(VDW )=1444.838 E(ELEC)=-22056.802 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=19.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17510.621 grad(E)=0.384 E(BOND)=561.301 E(ANGL)=215.676 | | E(DIHE)=2225.926 E(IMPR)=72.908 E(VDW )=1445.340 E(ELEC)=-22058.002 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=19.749 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17510.690 grad(E)=0.511 E(BOND)=561.486 E(ANGL)=215.712 | | E(DIHE)=2225.957 E(IMPR)=72.926 E(VDW )=1445.610 E(ELEC)=-22058.637 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=19.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17511.042 grad(E)=0.749 E(BOND)=561.773 E(ANGL)=215.717 | | E(DIHE)=2225.929 E(IMPR)=73.127 E(VDW )=1446.230 E(ELEC)=-22060.133 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=19.812 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17511.077 grad(E)=0.563 E(BOND)=561.687 E(ANGL)=215.704 | | E(DIHE)=2225.935 E(IMPR)=72.998 E(VDW )=1446.085 E(ELEC)=-22059.787 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=19.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.580 grad(E)=0.384 E(BOND)=561.826 E(ANGL)=215.648 | | E(DIHE)=2225.850 E(IMPR)=72.877 E(VDW )=1446.543 E(ELEC)=-22060.667 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=19.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17511.629 grad(E)=0.492 E(BOND)=561.935 E(ANGL)=215.654 | | E(DIHE)=2225.815 E(IMPR)=72.901 E(VDW )=1446.741 E(ELEC)=-22061.039 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=19.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17512.065 grad(E)=0.534 E(BOND)=561.981 E(ANGL)=215.469 | | E(DIHE)=2225.771 E(IMPR)=72.882 E(VDW )=1447.187 E(ELEC)=-22061.733 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=19.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17512.066 grad(E)=0.554 E(BOND)=561.986 E(ANGL)=215.463 | | E(DIHE)=2225.770 E(IMPR)=72.891 E(VDW )=1447.205 E(ELEC)=-22061.760 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=19.842 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17512.555 grad(E)=0.416 E(BOND)=562.037 E(ANGL)=215.375 | | E(DIHE)=2225.699 E(IMPR)=72.871 E(VDW )=1447.637 E(ELEC)=-22062.557 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=19.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17512.563 grad(E)=0.466 E(BOND)=562.060 E(ANGL)=215.373 | | E(DIHE)=2225.690 E(IMPR)=72.900 E(VDW )=1447.697 E(ELEC)=-22062.666 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=19.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.030 grad(E)=0.378 E(BOND)=562.050 E(ANGL)=215.531 | | E(DIHE)=2225.577 E(IMPR)=72.772 E(VDW )=1448.014 E(ELEC)=-22063.354 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=19.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17513.087 grad(E)=0.515 E(BOND)=562.091 E(ANGL)=215.638 | | E(DIHE)=2225.525 E(IMPR)=72.798 E(VDW )=1448.173 E(ELEC)=-22063.690 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=19.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17513.446 grad(E)=0.699 E(BOND)=562.047 E(ANGL)=216.029 | | E(DIHE)=2225.327 E(IMPR)=72.839 E(VDW )=1448.540 E(ELEC)=-22064.543 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=19.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17513.486 grad(E)=0.517 E(BOND)=562.033 E(ANGL)=215.920 | | E(DIHE)=2225.374 E(IMPR)=72.748 E(VDW )=1448.451 E(ELEC)=-22064.340 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=19.825 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.919 grad(E)=0.415 E(BOND)=561.837 E(ANGL)=216.076 | | E(DIHE)=2225.243 E(IMPR)=72.786 E(VDW )=1448.680 E(ELEC)=-22064.787 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=19.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17513.922 grad(E)=0.452 E(BOND)=561.827 E(ANGL)=216.096 | | E(DIHE)=2225.232 E(IMPR)=72.811 E(VDW )=1448.703 E(ELEC)=-22064.829 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=19.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17514.360 grad(E)=0.372 E(BOND)=561.518 E(ANGL)=216.006 | | E(DIHE)=2225.233 E(IMPR)=72.814 E(VDW )=1448.858 E(ELEC)=-22064.964 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=19.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17514.406 grad(E)=0.500 E(BOND)=561.426 E(ANGL)=215.991 | | E(DIHE)=2225.234 E(IMPR)=72.885 E(VDW )=1448.931 E(ELEC)=-22065.023 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=19.725 | | 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 =-17514.613 grad(E)=0.837 E(BOND)=561.288 E(ANGL)=215.967 | | E(DIHE)=2225.245 E(IMPR)=73.113 E(VDW )=1449.124 E(ELEC)=-22065.452 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=19.663 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17514.714 grad(E)=0.500 E(BOND)=561.312 E(ANGL)=215.960 | | E(DIHE)=2225.240 E(IMPR)=72.901 E(VDW )=1449.052 E(ELEC)=-22065.297 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=19.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.133 grad(E)=0.350 E(BOND)=561.348 E(ANGL)=215.976 | | E(DIHE)=2225.217 E(IMPR)=72.860 E(VDW )=1449.151 E(ELEC)=-22065.795 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=19.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17515.199 grad(E)=0.471 E(BOND)=561.425 E(ANGL)=216.019 | | E(DIHE)=2225.205 E(IMPR)=72.919 E(VDW )=1449.212 E(ELEC)=-22066.086 | | E(HARM)=0.000 E(CDIH)=6.481 E(NCS )=0.000 E(NOE )=19.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17515.556 grad(E)=0.577 E(BOND)=561.586 E(ANGL)=216.024 | | E(DIHE)=2225.176 E(IMPR)=73.030 E(VDW )=1449.374 E(ELEC)=-22066.797 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=19.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17515.568 grad(E)=0.485 E(BOND)=561.549 E(ANGL)=216.015 | | E(DIHE)=2225.180 E(IMPR)=72.971 E(VDW )=1449.349 E(ELEC)=-22066.691 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=19.590 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.018 grad(E)=0.352 E(BOND)=561.629 E(ANGL)=215.918 | | E(DIHE)=2225.104 E(IMPR)=72.995 E(VDW )=1449.449 E(ELEC)=-22067.124 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=19.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17516.041 grad(E)=0.430 E(BOND)=561.686 E(ANGL)=215.909 | | E(DIHE)=2225.084 E(IMPR)=73.049 E(VDW )=1449.479 E(ELEC)=-22067.246 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=19.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17516.457 grad(E)=0.461 E(BOND)=561.720 E(ANGL)=215.772 | | E(DIHE)=2225.065 E(IMPR)=73.021 E(VDW )=1449.560 E(ELEC)=-22067.566 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=19.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.463 grad(E)=0.517 E(BOND)=561.736 E(ANGL)=215.762 | | E(DIHE)=2225.063 E(IMPR)=73.045 E(VDW )=1449.572 E(ELEC)=-22067.606 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=19.507 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.785 grad(E)=0.593 E(BOND)=561.971 E(ANGL)=215.806 | | E(DIHE)=2225.011 E(IMPR)=72.982 E(VDW )=1449.630 E(ELEC)=-22068.122 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=19.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.804 grad(E)=0.469 E(BOND)=561.911 E(ANGL)=215.788 | | E(DIHE)=2225.021 E(IMPR)=72.941 E(VDW )=1449.618 E(ELEC)=-22068.025 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=19.479 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.170 grad(E)=0.337 E(BOND)=562.143 E(ANGL)=215.870 | | E(DIHE)=2224.944 E(IMPR)=72.886 E(VDW )=1449.591 E(ELEC)=-22068.520 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=19.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17517.207 grad(E)=0.438 E(BOND)=562.276 E(ANGL)=215.925 | | E(DIHE)=2224.912 E(IMPR)=72.928 E(VDW )=1449.581 E(ELEC)=-22068.736 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=19.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17517.547 grad(E)=0.512 E(BOND)=562.429 E(ANGL)=215.956 | | E(DIHE)=2224.891 E(IMPR)=72.975 E(VDW )=1449.489 E(ELEC)=-22069.178 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=19.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17517.547 grad(E)=0.494 E(BOND)=562.421 E(ANGL)=215.953 | | E(DIHE)=2224.892 E(IMPR)=72.966 E(VDW )=1449.492 E(ELEC)=-22069.162 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=19.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.847 grad(E)=0.482 E(BOND)=562.332 E(ANGL)=215.867 | | E(DIHE)=2224.910 E(IMPR)=72.987 E(VDW )=1449.386 E(ELEC)=-22069.237 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=19.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17517.851 grad(E)=0.429 E(BOND)=562.335 E(ANGL)=215.872 | | E(DIHE)=2224.908 E(IMPR)=72.961 E(VDW )=1449.397 E(ELEC)=-22069.229 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=19.487 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.189 grad(E)=0.300 E(BOND)=562.020 E(ANGL)=215.692 | | E(DIHE)=2224.905 E(IMPR)=72.923 E(VDW )=1449.348 E(ELEC)=-22069.012 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=19.518 | | 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= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.284 grad(E)=0.419 E(BOND)=561.804 E(ANGL)=215.573 | | E(DIHE)=2224.904 E(IMPR)=72.979 E(VDW )=1449.308 E(ELEC)=-22068.817 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=19.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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 5 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.373 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.133 E(NOE)= 0.881 ========== spectrum 1 restraint 13 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB1 R= 3.665 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 24 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.430 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 78 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB1 R= 3.734 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.127 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.177 E(NOE)= 1.574 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.636 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 102 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.475 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.175 E(NOE)= 1.538 ========== spectrum 1 restraint 224 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE2 R= 6.930 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.110 E(NOE)= 0.608 ========== spectrum 1 restraint 537 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.909 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.513 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.163 E(NOE)= 1.323 ========== spectrum 1 restraint 609 ========== set-i-atoms 55 LYS HN set-j-atoms 55 LYS HB2 R= 3.800 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.100 E(NOE)= 0.500 ========== spectrum 1 restraint 617 ========== set-i-atoms 58 GLY HA2 set-j-atoms 60 LYS HN R= 4.647 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.396 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.166 E(NOE)= 1.375 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.103 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.153 E(NOE)= 1.169 ========== spectrum 1 restraint 707 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.433 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.183 E(NOE)= 1.670 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 16 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 16 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.173810E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.855 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.855347 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.407 1.458 -0.051 0.660 250.000 ( 33 C | 34 N ) 1.272 1.329 -0.057 0.823 250.000 ( 89 C | 90 N ) 1.276 1.329 -0.053 0.689 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187438E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 105.436 111.140 -5.704 2.478 250.000 ( 18 CB | 18 OG | 18 HG ) 104.079 109.497 -5.418 0.447 50.000 ( 35 N | 35 CA | 35 C ) 106.542 111.908 -5.366 2.193 250.000 ( 40 N | 40 CA | 40 C ) 106.074 111.140 -5.066 1.954 250.000 ( 53 HH11| 53 NH1 | 53 HH12) 115.000 120.002 -5.002 0.381 50.000 ( 56 CD | 56 CE | 56 HE2 ) 115.287 108.724 6.564 0.656 50.000 ( 61 N | 61 CA | 61 C ) 105.454 111.140 -5.685 2.461 250.000 ( 63 N | 63 CA | 63 C ) 105.331 111.140 -5.808 2.569 250.000 ( 64 C | 65 N | 65 HN ) 113.034 119.249 -6.215 0.588 50.000 ( 71 HB | 71 CB | 71 CG1 ) 102.841 108.128 -5.287 0.426 50.000 ( 77 C | 78 N | 78 HN ) 113.406 119.249 -5.843 0.520 50.000 ( 83 N | 83 CA | 83 C ) 106.040 111.140 -5.100 1.981 250.000 ( 89 HN | 89 N | 89 CA ) 112.743 119.237 -6.494 0.642 50.000 ( 89 N | 89 CA | 89 C ) 105.590 111.140 -5.550 2.345 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.049 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04865 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 174.515 180.000 5.485 0.917 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 168.490 180.000 11.510 4.036 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.058 180.000 -5.942 1.076 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 166.122 180.000 13.878 5.867 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -172.756 180.000 -7.244 1.598 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.883 180.000 7.117 1.543 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -174.885 180.000 -5.115 0.797 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 167.891 180.000 12.109 4.466 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 173.527 180.000 6.473 1.276 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.769 180.000 6.231 1.183 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.905 180.000 -7.095 1.534 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -170.067 180.000 -9.933 3.006 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 170.070 180.000 9.930 3.004 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.568 180.000 -5.432 0.899 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) -174.874 180.000 -5.126 0.800 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.747 180.000 -5.253 0.841 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) -173.093 180.000 -6.907 1.453 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 174.765 180.000 5.235 0.835 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 173.787 180.000 6.213 1.176 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.490 180.000 -5.510 0.925 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.698 180.000 5.302 0.856 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.472 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.47239 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 4815 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4815 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 176894 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3519.793 grad(E)=2.578 E(BOND)=53.641 E(ANGL)=173.781 | | E(DIHE)=444.981 E(IMPR)=72.979 E(VDW )=-488.032 E(ELEC)=-3803.107 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=19.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4815 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_6.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= 4815 current= 0 HEAP: maximum use= 2482751 current use= 822672 X-PLOR: total CPU time= 2776.6999 s X-PLOR: entry time at 09:05:47 28-Dec-04 X-PLOR: exit time at 09:52:05 28-Dec-04