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: 10-Sep-04 16:32:31 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.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/at3g51030/9valid/c84/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:10-Sep-04 16:24:09 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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/at3g51030/9valid/c84/analyzed_input/analyzed_14.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -260.697 COOR>REMARK E-NOE_restraints: 47.6003 COOR>REMARK E-CDIH_restraints: 4.04569 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.546578E-02 COOR>REMARK RMS-CDIH_restraints: 0.599126 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 1 1 3 25 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:10-Sep-04 16:23:23 created by user: COOR>ATOM 1 HA MET 1 1.688 -0.786 -1.877 1.00 0.00 COOR>ATOM 2 CB MET 1 1.893 1.347 -1.949 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 63.457000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.345000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.402000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -49.191000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.347000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.875000 X-PLOR>evaluate ($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= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1981(MAXA= 36000) NBOND= 1998(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 135(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2629(MAXA= 36000) NBOND= 2430(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 351(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2092(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2524(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2092(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2524(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2122(MAXA= 36000) NBOND= 2092(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2770(MAXA= 36000) NBOND= 2524(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2128(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3662(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2776(MAXA= 36000) NBOND= 2528(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2317(MAXA= 36000) NBOND= 2222(MAXB= 36000) NTHETA= 3725(MAXT= 36000) NGRP= 247(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2965(MAXA= 36000) NBOND= 2654(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2344(MAXA= 36000) NBOND= 2240(MAXB= 36000) NTHETA= 3734(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2672(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2344(MAXA= 36000) NBOND= 2240(MAXB= 36000) NTHETA= 3734(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2672(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2353(MAXA= 36000) NBOND= 2246(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 259(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2678(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2422(MAXA= 36000) NBOND= 2292(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 282(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 2724(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 498(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2446(MAXA= 36000) NBOND= 2308(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2446(MAXA= 36000) NBOND= 2308(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2491(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 3783(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3139(MAXA= 36000) NBOND= 2770(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2680(MAXA= 36000) NBOND= 2464(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3328(MAXA= 36000) NBOND= 2896(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2920(MAXA= 36000) NBOND= 2624(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3568(MAXA= 36000) NBOND= 3056(MAXB= 36000) NTHETA= 4142(MAXT= 36000) NGRP= 664(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3157(MAXA= 36000) NBOND= 2782(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 527(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3805(MAXA= 36000) NBOND= 3214(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3163(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3811(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 4223(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3163(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 529(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3811(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 4223(MAXT= 36000) NGRP= 745(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3178(MAXA= 36000) NBOND= 2796(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3295(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3943(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3295(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3943(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3295(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3943(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3412(MAXA= 36000) NBOND= 2952(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4060(MAXA= 36000) NBOND= 3384(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3622(MAXA= 36000) NBOND= 3092(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4270(MAXA= 36000) NBOND= 3524(MAXB= 36000) NTHETA= 4376(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3739(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4387(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3739(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4387(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 4415(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3304(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 788(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3982(MAXA= 36000) NBOND= 3332(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4630(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4216(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 4358(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4864(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4574(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 4362(MAXT= 36000) NGRP= 884(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4876(MAXA= 36000) NBOND= 3928(MAXB= 36000) NTHETA= 4578(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4324(MAXA= 36000) NBOND= 3560(MAXB= 36000) NTHETA= 4394(MAXT= 36000) NGRP= 916(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4972(MAXA= 36000) NBOND= 3992(MAXB= 36000) NTHETA= 4610(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4558(MAXA= 36000) NBOND= 3716(MAXB= 36000) NTHETA= 4472(MAXT= 36000) NGRP= 994(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5206(MAXA= 36000) NBOND= 4148(MAXB= 36000) NTHETA= 4688(MAXT= 36000) NGRP= 1210(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5236(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1220(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5236(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1220(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5236(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1220(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5236(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1220(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5236(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1220(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3736(MAXB= 36000) NTHETA= 4482(MAXT= 36000) NGRP= 1004(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5236(MAXA= 36000) NBOND= 4168(MAXB= 36000) NTHETA= 4698(MAXT= 36000) NGRP= 1220(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4684(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4514(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5332(MAXA= 36000) NBOND= 4232(MAXB= 36000) NTHETA= 4730(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4873(MAXA= 36000) NBOND= 3926(MAXB= 36000) NTHETA= 4577(MAXT= 36000) NGRP= 1099(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5521(MAXA= 36000) NBOND= 4358(MAXB= 36000) NTHETA= 4793(MAXT= 36000) NGRP= 1315(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4972(MAXA= 36000) NBOND= 3992(MAXB= 36000) NTHETA= 4610(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5620(MAXA= 36000) NBOND= 4424(MAXB= 36000) NTHETA= 4826(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4972(MAXA= 36000) NBOND= 3992(MAXB= 36000) NTHETA= 4610(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5620(MAXA= 36000) NBOND= 4424(MAXB= 36000) NTHETA= 4826(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4124(MAXB= 36000) NTHETA= 4676(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4556(MAXB= 36000) NTHETA= 4892(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5257(MAXA= 36000) NBOND= 4182(MAXB= 36000) NTHETA= 4705(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5905(MAXA= 36000) NBOND= 4614(MAXB= 36000) NTHETA= 4921(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5446(MAXA= 36000) NBOND= 4308(MAXB= 36000) NTHETA= 4768(MAXT= 36000) NGRP= 1290(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6094(MAXA= 36000) NBOND= 4740(MAXB= 36000) NTHETA= 4984(MAXT= 36000) NGRP= 1506(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5446(MAXA= 36000) NBOND= 4308(MAXB= 36000) NTHETA= 4768(MAXT= 36000) NGRP= 1290(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6094(MAXA= 36000) NBOND= 4740(MAXB= 36000) NTHETA= 4984(MAXT= 36000) NGRP= 1506(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5503(MAXA= 36000) NBOND= 4346(MAXB= 36000) NTHETA= 4787(MAXT= 36000) NGRP= 1309(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6151(MAXA= 36000) NBOND= 4778(MAXB= 36000) NTHETA= 5003(MAXT= 36000) NGRP= 1525(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4476(MAXB= 36000) NTHETA= 4852(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6346(MAXA= 36000) NBOND= 4908(MAXB= 36000) NTHETA= 5068(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4502(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4934(MAXB= 36000) NTHETA= 5081(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4502(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4934(MAXB= 36000) NTHETA= 5081(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4502(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4934(MAXB= 36000) NTHETA= 5081(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4502(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4934(MAXB= 36000) NTHETA= 5081(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4502(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4934(MAXB= 36000) NTHETA= 5081(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4502(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4934(MAXB= 36000) NTHETA= 5081(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4502(MAXB= 36000) NTHETA= 4865(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4934(MAXB= 36000) NTHETA= 5081(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5749(MAXA= 36000) NBOND= 4510(MAXB= 36000) NTHETA= 4869(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6397(MAXA= 36000) NBOND= 4942(MAXB= 36000) NTHETA= 5085(MAXT= 36000) NGRP= 1607(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5749(MAXA= 36000) NBOND= 4510(MAXB= 36000) NTHETA= 4869(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6397(MAXA= 36000) NBOND= 4942(MAXB= 36000) NTHETA= 5085(MAXT= 36000) NGRP= 1607(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5749(MAXA= 36000) NBOND= 4510(MAXB= 36000) NTHETA= 4869(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6397(MAXA= 36000) NBOND= 4942(MAXB= 36000) NTHETA= 5085(MAXT= 36000) NGRP= 1607(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5749(MAXA= 36000) NBOND= 4510(MAXB= 36000) NTHETA= 4869(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6397(MAXA= 36000) NBOND= 4942(MAXB= 36000) NTHETA= 5085(MAXT= 36000) NGRP= 1607(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5836(MAXA= 36000) NBOND= 4568(MAXB= 36000) NTHETA= 4898(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6484(MAXA= 36000) NBOND= 5000(MAXB= 36000) NTHETA= 5114(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5845(MAXA= 36000) NBOND= 4574(MAXB= 36000) NTHETA= 4901(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6493(MAXA= 36000) NBOND= 5006(MAXB= 36000) NTHETA= 5117(MAXT= 36000) NGRP= 1639(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5845(MAXA= 36000) NBOND= 4574(MAXB= 36000) NTHETA= 4901(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6493(MAXA= 36000) NBOND= 5006(MAXB= 36000) NTHETA= 5117(MAXT= 36000) NGRP= 1639(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5845(MAXA= 36000) NBOND= 4574(MAXB= 36000) NTHETA= 4901(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6493(MAXA= 36000) NBOND= 5006(MAXB= 36000) NTHETA= 5117(MAXT= 36000) NGRP= 1639(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 1644(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4584(MAXB= 36000) NTHETA= 4906(MAXT= 36000) NGRP= 1428(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5860 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/at3g51030/9valid/c84/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5860 SELRPN: 3 atoms have been selected out of 5860 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 6 atoms have been selected out of 5860 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 2 atoms have been selected out of 5860 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5860 SELRPN: 1 atoms have been selected out of 5860 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/at3g51030/9valid/c84/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5860 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5860 force-constant= 1 -22 26 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 557720 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9996.544 grad(E)=84.168 E(BOND)=149.387 E(ANGL)=122.172 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2381.839 E(ELEC)=-13644.176 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10086.511 grad(E)=83.989 E(BOND)=153.440 E(ANGL)=128.072 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2373.232 E(ELEC)=-13735.489 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10246.880 grad(E)=83.892 E(BOND)=252.427 E(ANGL)=268.872 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2340.287 E(ELEC)=-14102.699 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10430.799 grad(E)=83.749 E(BOND)=390.745 E(ANGL)=183.903 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2315.581 E(ELEC)=-14315.262 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10509.374 grad(E)=83.791 E(BOND)=645.988 E(ANGL)=132.298 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2288.804 E(ELEC)=-14570.698 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10766.096 grad(E)=83.742 E(BOND)=690.856 E(ANGL)=135.485 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2290.849 E(ELEC)=-14877.519 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10933.545 grad(E)=83.974 E(BOND)=1030.167 E(ANGL)=161.254 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2310.437 E(ELEC)=-15429.636 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11336.151 grad(E)=84.388 E(BOND)=883.685 E(ANGL)=231.107 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2356.635 E(ELEC)=-15801.811 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11337.472 grad(E)=84.311 E(BOND)=883.422 E(ANGL)=214.700 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2352.402 E(ELEC)=-15782.230 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11788.248 grad(E)=84.010 E(BOND)=832.824 E(ANGL)=199.769 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2397.396 E(ELEC)=-16212.471 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11788.249 grad(E)=84.009 E(BOND)=832.724 E(ANGL)=199.524 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2397.318 E(ELEC)=-16212.048 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11960.043 grad(E)=83.853 E(BOND)=552.461 E(ANGL)=179.727 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2383.983 E(ELEC)=-16070.447 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11970.488 grad(E)=83.751 E(BOND)=591.032 E(ANGL)=156.273 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2386.043 E(ELEC)=-16098.069 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12049.977 grad(E)=83.689 E(BOND)=492.301 E(ANGL)=136.306 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2382.813 E(ELEC)=-16055.630 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12068.318 grad(E)=83.733 E(BOND)=438.085 E(ANGL)=141.713 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2380.917 E(ELEC)=-16023.267 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12134.704 grad(E)=83.770 E(BOND)=363.918 E(ANGL)=228.149 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2366.934 E(ELEC)=-16087.939 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12137.557 grad(E)=83.727 E(BOND)=373.791 E(ANGL)=202.468 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2369.003 E(ELEC)=-16077.053 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12240.523 grad(E)=83.707 E(BOND)=327.975 E(ANGL)=196.699 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2362.065 E(ELEC)=-16121.496 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-12338.357 grad(E)=83.832 E(BOND)=335.318 E(ANGL)=196.043 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2358.569 E(ELEC)=-16222.521 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12560.420 grad(E)=83.875 E(BOND)=484.255 E(ANGL)=169.974 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2334.923 E(ELEC)=-16543.804 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12563.283 grad(E)=83.922 E(BOND)=514.696 E(ANGL)=178.614 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2334.013 E(ELEC)=-16584.840 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558146 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12643.133 grad(E)=83.903 E(BOND)=881.646 E(ANGL)=187.407 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2303.277 E(ELEC)=-17009.697 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12702.027 grad(E)=83.696 E(BOND)=695.557 E(ANGL)=139.626 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2312.088 E(ELEC)=-16843.531 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12747.795 grad(E)=83.672 E(BOND)=630.765 E(ANGL)=138.500 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2308.822 E(ELEC)=-16820.115 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12783.739 grad(E)=83.713 E(BOND)=548.693 E(ANGL)=144.867 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2303.219 E(ELEC)=-16774.752 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12832.814 grad(E)=83.841 E(BOND)=484.645 E(ANGL)=207.829 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2315.681 E(ELEC)=-16835.203 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12843.097 grad(E)=83.734 E(BOND)=497.960 E(ANGL)=171.086 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2311.327 E(ELEC)=-16817.703 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12925.995 grad(E)=83.720 E(BOND)=465.121 E(ANGL)=179.072 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2333.681 E(ELEC)=-16898.102 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12941.422 grad(E)=83.768 E(BOND)=469.947 E(ANGL)=194.735 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2353.545 E(ELEC)=-16953.883 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12979.424 grad(E)=83.855 E(BOND)=432.913 E(ANGL)=171.381 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2369.239 E(ELEC)=-16947.190 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-13001.433 grad(E)=83.699 E(BOND)=441.867 E(ANGL)=149.568 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2362.687 E(ELEC)=-16949.788 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13054.205 grad(E)=83.673 E(BOND)=455.319 E(ANGL)=145.418 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2368.382 E(ELEC)=-17017.557 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-13127.648 grad(E)=83.760 E(BOND)=583.256 E(ANGL)=169.597 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2397.867 E(ELEC)=-17272.601 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-13131.157 grad(E)=83.716 E(BOND)=552.151 E(ANGL)=158.895 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2391.808 E(ELEC)=-17228.245 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-13203.812 grad(E)=83.848 E(BOND)=682.926 E(ANGL)=189.212 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2432.846 E(ELEC)=-17503.030 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-13214.519 grad(E)=83.748 E(BOND)=633.600 E(ANGL)=165.939 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2418.950 E(ELEC)=-17427.242 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558816 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13329.438 grad(E)=83.683 E(BOND)=568.265 E(ANGL)=143.978 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2452.907 E(ELEC)=-17488.822 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-13339.526 grad(E)=83.725 E(BOND)=561.066 E(ANGL)=149.672 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2470.314 E(ELEC)=-17514.812 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-13385.790 grad(E)=83.780 E(BOND)=548.357 E(ANGL)=201.680 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2518.879 E(ELEC)=-17648.940 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-13402.048 grad(E)=83.697 E(BOND)=541.235 E(ANGL)=166.223 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2500.379 E(ELEC)=-17604.119 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 559006 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 =-13402.048 grad(E)=83.697 E(BOND)=541.235 E(ANGL)=166.223 | | E(DIHE)=941.147 E(IMPR)=1.440 E(VDW )=2500.379 E(ELEC)=-17604.119 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=47.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13484.019 grad(E)=78.062 E(BOND)=540.116 E(ANGL)=166.043 | | E(DIHE)=941.124 E(IMPR)=0.313 E(VDW )=2420.843 E(ELEC)=-17604.084 | | E(HARM)=0.001 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=47.587 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13955.402 grad(E)=46.169 E(BOND)=531.982 E(ANGL)=164.736 | | E(DIHE)=940.945 E(IMPR)=0.314 E(VDW )=1958.535 E(ELEC)=-17603.787 | | E(HARM)=0.044 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=47.847 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14373.186 grad(E)=20.430 E(BOND)=519.849 E(ANGL)=162.841 | | E(DIHE)=940.635 E(IMPR)=0.323 E(VDW )=1552.971 E(ELEC)=-17603.149 | | E(HARM)=0.290 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=49.165 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14549.117 grad(E)=11.870 E(BOND)=509.900 E(ANGL)=161.488 | | E(DIHE)=940.336 E(IMPR)=0.341 E(VDW )=1383.587 E(ELEC)=-17602.378 | | E(HARM)=0.758 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=53.054 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14622.842 grad(E)=9.603 E(BOND)=501.523 E(ANGL)=160.722 | | E(DIHE)=940.053 E(IMPR)=0.369 E(VDW )=1310.771 E(ELEC)=-17601.489 | | E(HARM)=1.461 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=60.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14671.094 grad(E)=8.347 E(BOND)=467.006 E(ANGL)=154.614 | | E(DIHE)=939.657 E(IMPR)=0.369 E(VDW )=1302.275 E(ELEC)=-17599.539 | | E(HARM)=1.507 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=59.568 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-14806.112 grad(E)=5.647 E(BOND)=393.534 E(ANGL)=135.162 | | E(DIHE)=937.258 E(IMPR)=0.443 E(VDW )=1253.395 E(ELEC)=-17587.737 | | E(HARM)=2.448 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=56.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-14903.002 grad(E)=4.579 E(BOND)=369.404 E(ANGL)=125.508 | | E(DIHE)=935.065 E(IMPR)=0.736 E(VDW )=1208.050 E(ELEC)=-17599.611 | | E(HARM)=3.055 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=52.587 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-14967.275 grad(E)=6.788 E(BOND)=406.069 E(ANGL)=124.615 | | E(DIHE)=930.159 E(IMPR)=26.858 E(VDW )=1117.245 E(ELEC)=-17625.830 | | E(HARM)=6.049 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=44.361 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15161.183 grad(E)=5.919 E(BOND)=385.891 E(ANGL)=168.194 | | E(DIHE)=921.259 E(IMPR)=32.844 E(VDW )=994.457 E(ELEC)=-17721.578 | | E(HARM)=15.968 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=31.102 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15161.546 grad(E)=6.141 E(BOND)=389.873 E(ANGL)=172.135 | | E(DIHE)=920.863 E(IMPR)=33.193 E(VDW )=989.667 E(ELEC)=-17725.889 | | E(HARM)=16.597 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=30.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-15304.940 grad(E)=5.941 E(BOND)=354.701 E(ANGL)=205.194 | | E(DIHE)=911.658 E(IMPR)=37.316 E(VDW )=904.174 E(ELEC)=-17792.207 | | E(HARM)=32.735 E(CDIH)=15.096 E(NCS )=0.000 E(NOE )=26.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-15307.454 grad(E)=5.297 E(BOND)=345.647 E(ANGL)=198.018 | | E(DIHE)=912.689 E(IMPR)=36.577 E(VDW )=912.918 E(ELEC)=-17784.583 | | E(HARM)=30.467 E(CDIH)=14.135 E(NCS )=0.000 E(NOE )=26.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15420.214 grad(E)=4.493 E(BOND)=339.542 E(ANGL)=219.572 | | E(DIHE)=907.972 E(IMPR)=39.191 E(VDW )=872.774 E(ELEC)=-17878.265 | | E(HARM)=44.121 E(CDIH)=8.874 E(NCS )=0.000 E(NOE )=26.005 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15420.899 grad(E)=4.771 E(BOND)=345.390 E(ANGL)=222.659 | | E(DIHE)=907.595 E(IMPR)=39.559 E(VDW )=869.757 E(ELEC)=-17886.151 | | E(HARM)=45.464 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=26.006 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15513.971 grad(E)=4.661 E(BOND)=397.220 E(ANGL)=235.508 | | E(DIHE)=904.571 E(IMPR)=42.332 E(VDW )=808.403 E(ELEC)=-18008.947 | | E(HARM)=61.985 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=41.321 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-15515.436 grad(E)=4.120 E(BOND)=383.878 E(ANGL)=232.778 | | E(DIHE)=904.898 E(IMPR)=41.876 E(VDW )=813.250 E(ELEC)=-17995.201 | | E(HARM)=59.924 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=39.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15594.947 grad(E)=3.349 E(BOND)=393.722 E(ANGL)=219.727 | | E(DIHE)=902.839 E(IMPR)=44.474 E(VDW )=785.326 E(ELEC)=-18067.731 | | E(HARM)=73.675 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=51.152 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15595.746 grad(E)=3.718 E(BOND)=400.468 E(ANGL)=219.527 | | E(DIHE)=902.616 E(IMPR)=44.852 E(VDW )=782.770 E(ELEC)=-18075.766 | | E(HARM)=75.370 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=52.631 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-15671.617 grad(E)=3.465 E(BOND)=411.072 E(ANGL)=214.025 | | E(DIHE)=900.226 E(IMPR)=48.649 E(VDW )=764.386 E(ELEC)=-18157.827 | | E(HARM)=92.767 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=53.543 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15673.482 grad(E)=4.039 E(BOND)=421.363 E(ANGL)=215.441 | | E(DIHE)=899.797 E(IMPR)=49.500 E(VDW )=761.509 E(ELEC)=-18172.857 | | E(HARM)=96.331 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=53.789 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-15754.841 grad(E)=3.564 E(BOND)=412.324 E(ANGL)=230.707 | | E(DIHE)=897.054 E(IMPR)=55.053 E(VDW )=750.054 E(ELEC)=-18270.006 | | E(HARM)=123.360 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=43.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15754.974 grad(E)=3.708 E(BOND)=413.874 E(ANGL)=232.166 | | E(DIHE)=896.952 E(IMPR)=55.339 E(VDW )=749.803 E(ELEC)=-18274.093 | | E(HARM)=124.634 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=43.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-15817.059 grad(E)=3.390 E(BOND)=362.685 E(ANGL)=230.356 | | E(DIHE)=895.479 E(IMPR)=58.766 E(VDW )=753.344 E(ELEC)=-18301.492 | | E(HARM)=147.092 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=32.899 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-15817.732 grad(E)=3.044 E(BOND)=363.250 E(ANGL)=229.392 | | E(DIHE)=895.590 E(IMPR)=58.384 E(VDW )=752.400 E(ELEC)=-18298.946 | | E(HARM)=144.800 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=33.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-15867.960 grad(E)=2.822 E(BOND)=345.127 E(ANGL)=225.386 | | E(DIHE)=894.729 E(IMPR)=58.926 E(VDW )=756.365 E(ELEC)=-18340.632 | | E(HARM)=157.810 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=30.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15869.943 grad(E)=3.427 E(BOND)=347.760 E(ANGL)=226.389 | | E(DIHE)=894.544 E(IMPR)=59.150 E(VDW )=757.809 E(ELEC)=-18350.715 | | E(HARM)=161.219 E(CDIH)=3.951 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-15934.309 grad(E)=2.812 E(BOND)=340.832 E(ANGL)=221.291 | | E(DIHE)=893.705 E(IMPR)=59.291 E(VDW )=750.205 E(ELEC)=-18415.522 | | E(HARM)=178.999 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=32.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-15937.861 grad(E)=3.507 E(BOND)=348.248 E(ANGL)=223.376 | | E(DIHE)=893.485 E(IMPR)=59.555 E(VDW )=748.717 E(ELEC)=-18434.733 | | E(HARM)=184.820 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=33.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-15999.101 grad(E)=3.528 E(BOND)=358.580 E(ANGL)=221.113 | | E(DIHE)=891.709 E(IMPR)=59.406 E(VDW )=739.301 E(ELEC)=-18529.401 | | E(HARM)=213.036 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=42.834 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-15999.624 grad(E)=3.221 E(BOND)=354.194 E(ANGL)=219.976 | | E(DIHE)=891.850 E(IMPR)=59.343 E(VDW )=739.689 E(ELEC)=-18521.399 | | E(HARM)=210.449 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=41.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-16046.049 grad(E)=3.358 E(BOND)=393.169 E(ANGL)=230.285 | | E(DIHE)=889.889 E(IMPR)=59.592 E(VDW )=743.311 E(ELEC)=-18647.989 | | E(HARM)=235.693 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=47.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-16046.642 grad(E)=3.008 E(BOND)=385.409 E(ANGL)=228.315 | | E(DIHE)=890.081 E(IMPR)=59.518 E(VDW )=742.754 E(ELEC)=-18635.178 | | E(HARM)=232.980 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=46.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16089.777 grad(E)=2.621 E(BOND)=407.769 E(ANGL)=228.902 | | E(DIHE)=888.513 E(IMPR)=59.599 E(VDW )=750.481 E(ELEC)=-18725.897 | | E(HARM)=253.441 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=45.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16089.929 grad(E)=2.773 E(BOND)=411.032 E(ANGL)=229.371 | | E(DIHE)=888.419 E(IMPR)=59.628 E(VDW )=751.037 E(ELEC)=-18731.621 | | E(HARM)=254.810 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=45.452 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16131.786 grad(E)=2.647 E(BOND)=409.597 E(ANGL)=223.111 | | E(DIHE)=886.693 E(IMPR)=59.449 E(VDW )=761.879 E(ELEC)=-18788.037 | | E(HARM)=272.587 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=40.456 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16132.562 grad(E)=3.026 E(BOND)=413.247 E(ANGL)=223.360 | | E(DIHE)=886.437 E(IMPR)=59.473 E(VDW )=763.844 E(ELEC)=-18796.864 | | E(HARM)=275.551 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=39.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16178.446 grad(E)=2.728 E(BOND)=413.019 E(ANGL)=231.887 | | E(DIHE)=884.608 E(IMPR)=59.038 E(VDW )=778.370 E(ELEC)=-18879.047 | | E(HARM)=297.029 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=34.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16178.707 grad(E)=2.938 E(BOND)=415.169 E(ANGL)=233.415 | | E(DIHE)=884.467 E(IMPR)=59.039 E(VDW )=779.793 E(ELEC)=-18885.766 | | E(HARM)=298.911 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=33.830 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16477.618 grad(E)=2.948 E(BOND)=415.169 E(ANGL)=233.415 | | E(DIHE)=884.467 E(IMPR)=59.039 E(VDW )=779.793 E(ELEC)=-18885.766 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=33.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16486.562 grad(E)=2.369 E(BOND)=406.444 E(ANGL)=231.816 | | E(DIHE)=884.384 E(IMPR)=59.005 E(VDW )=778.363 E(ELEC)=-18883.166 | | E(HARM)=0.005 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=34.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16501.319 grad(E)=2.128 E(BOND)=389.672 E(ANGL)=227.786 | | E(DIHE)=884.080 E(IMPR)=58.896 E(VDW )=773.449 E(ELEC)=-18873.451 | | E(HARM)=0.104 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=36.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16519.841 grad(E)=1.491 E(BOND)=376.313 E(ANGL)=224.021 | | E(DIHE)=883.689 E(IMPR)=58.948 E(VDW )=768.362 E(ELEC)=-18872.229 | | E(HARM)=0.247 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=39.396 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16526.028 grad(E)=2.095 E(BOND)=371.454 E(ANGL)=222.423 | | E(DIHE)=883.328 E(IMPR)=59.059 E(VDW )=764.083 E(ELEC)=-18871.010 | | E(HARM)=0.521 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=42.505 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16548.984 grad(E)=2.263 E(BOND)=361.126 E(ANGL)=222.956 | | E(DIHE)=882.488 E(IMPR)=59.898 E(VDW )=758.819 E(ELEC)=-18885.389 | | E(HARM)=1.466 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=46.780 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16549.033 grad(E)=2.161 E(BOND)=360.835 E(ANGL)=222.725 | | E(DIHE)=882.522 E(IMPR)=59.853 E(VDW )=759.021 E(ELEC)=-18884.754 | | E(HARM)=1.409 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=46.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16576.344 grad(E)=2.135 E(BOND)=353.907 E(ANGL)=219.474 | | E(DIHE)=881.751 E(IMPR)=61.440 E(VDW )=758.119 E(ELEC)=-18903.384 | | E(HARM)=2.937 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=45.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16577.374 grad(E)=2.583 E(BOND)=355.961 E(ANGL)=220.001 | | E(DIHE)=881.586 E(IMPR)=61.873 E(VDW )=758.006 E(ELEC)=-18907.779 | | E(HARM)=3.421 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=45.810 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16613.513 grad(E)=2.142 E(BOND)=361.912 E(ANGL)=224.400 | | E(DIHE)=880.702 E(IMPR)=64.294 E(VDW )=763.837 E(ELEC)=-18960.560 | | E(HARM)=6.591 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=41.487 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16616.381 grad(E)=2.784 E(BOND)=371.181 E(ANGL)=228.299 | | E(DIHE)=880.392 E(IMPR)=65.359 E(VDW )=766.516 E(ELEC)=-18980.425 | | E(HARM)=8.152 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=39.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16656.710 grad(E)=2.580 E(BOND)=392.904 E(ANGL)=241.104 | | E(DIHE)=878.868 E(IMPR)=68.353 E(VDW )=780.814 E(ELEC)=-19071.532 | | E(HARM)=15.378 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=34.512 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16656.759 grad(E)=2.668 E(BOND)=394.592 E(ANGL)=241.822 | | E(DIHE)=878.814 E(IMPR)=68.478 E(VDW )=781.416 E(ELEC)=-19074.827 | | E(HARM)=15.694 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=34.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16687.302 grad(E)=3.012 E(BOND)=412.270 E(ANGL)=243.669 | | E(DIHE)=876.962 E(IMPR)=70.469 E(VDW )=791.070 E(ELEC)=-19141.980 | | E(HARM)=24.861 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=33.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-16688.288 grad(E)=2.523 E(BOND)=405.387 E(ANGL)=242.426 | | E(DIHE)=877.234 E(IMPR)=70.139 E(VDW )=789.508 E(ELEC)=-19131.820 | | E(HARM)=23.303 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=33.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-16726.759 grad(E)=2.132 E(BOND)=409.725 E(ANGL)=243.838 | | E(DIHE)=875.639 E(IMPR)=70.641 E(VDW )=793.435 E(ELEC)=-19189.232 | | E(HARM)=31.559 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=36.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-16732.784 grad(E)=3.034 E(BOND)=423.243 E(ANGL)=247.854 | | E(DIHE)=874.798 E(IMPR)=71.043 E(VDW )=796.671 E(ELEC)=-19222.961 | | E(HARM)=37.181 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=38.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16778.047 grad(E)=2.878 E(BOND)=417.708 E(ANGL)=258.586 | | E(DIHE)=872.885 E(IMPR)=71.058 E(VDW )=809.048 E(ELEC)=-19306.714 | | E(HARM)=54.737 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=42.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16778.059 grad(E)=2.922 E(BOND)=418.079 E(ANGL)=258.928 | | E(DIHE)=872.858 E(IMPR)=71.064 E(VDW )=809.286 E(ELEC)=-19308.092 | | E(HARM)=55.060 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=42.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16815.681 grad(E)=2.906 E(BOND)=397.550 E(ANGL)=261.486 | | E(DIHE)=871.409 E(IMPR)=69.926 E(VDW )=825.609 E(ELEC)=-19360.545 | | E(HARM)=73.742 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=42.797 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16815.992 grad(E)=2.665 E(BOND)=396.839 E(ANGL)=260.551 | | E(DIHE)=871.518 E(IMPR)=69.994 E(VDW )=824.146 E(ELEC)=-19356.136 | | E(HARM)=72.044 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=42.791 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16855.153 grad(E)=2.236 E(BOND)=384.166 E(ANGL)=262.108 | | E(DIHE)=870.555 E(IMPR)=68.751 E(VDW )=839.935 E(ELEC)=-19408.428 | | E(HARM)=86.899 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=38.482 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16857.697 grad(E)=2.800 E(BOND)=386.997 E(ANGL)=264.496 | | E(DIHE)=870.254 E(IMPR)=68.466 E(VDW )=845.745 E(ELEC)=-19425.842 | | E(HARM)=92.264 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=37.209 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16893.365 grad(E)=3.034 E(BOND)=391.818 E(ANGL)=264.066 | | E(DIHE)=868.320 E(IMPR)=67.558 E(VDW )=872.041 E(ELEC)=-19506.610 | | E(HARM)=114.383 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=32.323 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-16894.124 grad(E)=2.643 E(BOND)=387.585 E(ANGL)=263.218 | | E(DIHE)=868.560 E(IMPR)=67.609 E(VDW )=868.346 E(ELEC)=-19496.335 | | E(HARM)=111.376 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=32.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16929.370 grad(E)=2.501 E(BOND)=392.349 E(ANGL)=250.981 | | E(DIHE)=867.000 E(IMPR)=67.670 E(VDW )=884.313 E(ELEC)=-19555.446 | | E(HARM)=128.837 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=32.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16929.766 grad(E)=2.761 E(BOND)=395.520 E(ANGL)=250.335 | | E(DIHE)=866.827 E(IMPR)=67.721 E(VDW )=886.295 E(ELEC)=-19562.452 | | E(HARM)=131.047 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=32.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16967.470 grad(E)=2.580 E(BOND)=413.754 E(ANGL)=243.674 | | E(DIHE)=865.284 E(IMPR)=68.329 E(VDW )=896.513 E(ELEC)=-19644.877 | | E(HARM)=151.453 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=35.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16967.565 grad(E)=2.697 E(BOND)=415.907 E(ANGL)=243.726 | | E(DIHE)=865.214 E(IMPR)=68.383 E(VDW )=897.126 E(ELEC)=-19649.223 | | E(HARM)=152.601 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=36.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16996.373 grad(E)=2.881 E(BOND)=432.312 E(ANGL)=242.163 | | E(DIHE)=863.867 E(IMPR)=68.675 E(VDW )=903.373 E(ELEC)=-19722.860 | | E(HARM)=172.314 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=42.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-16997.365 grad(E)=2.447 E(BOND)=425.947 E(ANGL)=241.480 | | E(DIHE)=864.052 E(IMPR)=68.590 E(VDW )=902.147 E(ELEC)=-19711.427 | | E(HARM)=169.099 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=41.228 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17022.817 grad(E)=2.153 E(BOND)=421.278 E(ANGL)=236.698 | | E(DIHE)=863.107 E(IMPR)=69.139 E(VDW )=907.486 E(ELEC)=-19746.216 | | E(HARM)=181.282 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=43.200 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17022.988 grad(E)=2.306 E(BOND)=422.413 E(ANGL)=236.623 | | E(DIHE)=863.026 E(IMPR)=69.203 E(VDW )=908.028 E(ELEC)=-19749.329 | | E(HARM)=182.424 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=43.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17046.810 grad(E)=2.342 E(BOND)=416.445 E(ANGL)=240.375 | | E(DIHE)=861.580 E(IMPR)=69.249 E(VDW )=912.628 E(ELEC)=-19783.640 | | E(HARM)=192.913 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=41.859 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17046.891 grad(E)=2.466 E(BOND)=417.090 E(ANGL)=240.864 | | E(DIHE)=861.493 E(IMPR)=69.266 E(VDW )=912.949 E(ELEC)=-19785.763 | | E(HARM)=193.596 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=41.773 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17076.460 grad(E)=1.896 E(BOND)=406.074 E(ANGL)=249.261 | | E(DIHE)=859.582 E(IMPR)=70.307 E(VDW )=914.486 E(ELEC)=-19821.002 | | E(HARM)=204.091 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=38.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17078.180 grad(E)=2.278 E(BOND)=407.714 E(ANGL)=253.286 | | E(DIHE)=859.018 E(IMPR)=70.721 E(VDW )=915.286 E(ELEC)=-19831.842 | | E(HARM)=207.571 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=37.625 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17100.840 grad(E)=2.765 E(BOND)=400.654 E(ANGL)=259.266 | | E(DIHE)=856.754 E(IMPR)=72.596 E(VDW )=914.936 E(ELEC)=-19861.307 | | E(HARM)=218.695 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=35.377 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-17101.212 grad(E)=2.472 E(BOND)=399.322 E(ANGL)=258.060 | | E(DIHE)=857.001 E(IMPR)=72.360 E(VDW )=914.891 E(ELEC)=-19857.968 | | E(HARM)=217.357 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=35.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17127.838 grad(E)=2.008 E(BOND)=399.566 E(ANGL)=267.488 | | E(DIHE)=855.079 E(IMPR)=73.934 E(VDW )=912.841 E(ELEC)=-19900.689 | | E(HARM)=226.782 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=35.304 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26106 -27.79403 -4.13136 velocity [A/ps] : 0.00675 -0.00952 0.00341 ang. mom. [amu A/ps] :-173527.71626 -71842.00821 12765.56170 kin. ener. [Kcal/mol] : 0.05175 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26106 -27.79403 -4.13136 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15631.700 E(kin)=1722.920 temperature=98.636 | | Etotal =-17354.620 grad(E)=2.117 E(BOND)=399.566 E(ANGL)=267.488 | | E(DIHE)=855.079 E(IMPR)=73.934 E(VDW )=912.841 E(ELEC)=-19900.689 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=35.304 | | 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 560572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14068.615 E(kin)=1548.176 temperature=88.632 | | Etotal =-15616.790 grad(E)=16.128 E(BOND)=936.578 E(ANGL)=638.177 | | E(DIHE)=844.859 E(IMPR)=95.244 E(VDW )=888.904 E(ELEC)=-19659.458 | | E(HARM)=586.070 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=49.260 | | 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)=-14640.946 E(kin)=1495.079 temperature=85.593 | | Etotal =-16136.025 grad(E)=13.396 E(BOND)=741.853 E(ANGL)=527.483 | | E(DIHE)=849.439 E(IMPR)=86.104 E(VDW )=953.952 E(ELEC)=-19791.331 | | E(HARM)=450.345 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=42.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=497.495 E(kin)=180.043 temperature=10.307 | | Etotal =401.224 grad(E)=2.317 E(BOND)=97.565 E(ANGL)=85.790 | | E(DIHE)=3.351 E(IMPR)=6.217 E(VDW )=39.770 E(ELEC)=93.115 | | E(HARM)=205.260 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14296.534 E(kin)=1763.659 temperature=100.969 | | Etotal =-16060.193 grad(E)=15.245 E(BOND)=749.685 E(ANGL)=598.591 | | E(DIHE)=840.595 E(IMPR)=94.504 E(VDW )=1003.478 E(ELEC)=-19936.350 | | E(HARM)=542.851 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=41.218 | | 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)=-14147.596 E(kin)=1791.936 temperature=102.587 | | Etotal =-15939.532 grad(E)=14.549 E(BOND)=785.447 E(ANGL)=582.692 | | E(DIHE)=840.178 E(IMPR)=97.452 E(VDW )=927.382 E(ELEC)=-19808.669 | | E(HARM)=586.477 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=45.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.655 E(kin)=120.779 temperature=6.915 | | Etotal =143.920 grad(E)=1.439 E(BOND)=84.950 E(ANGL)=60.905 | | E(DIHE)=1.837 E(IMPR)=3.271 E(VDW )=32.446 E(ELEC)=82.766 | | E(HARM)=29.988 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14394.271 E(kin)=1643.508 temperature=94.090 | | Etotal =-16037.779 grad(E)=13.973 E(BOND)=763.650 E(ANGL)=555.087 | | E(DIHE)=844.808 E(IMPR)=91.778 E(VDW )=940.667 E(ELEC)=-19800.000 | | E(HARM)=518.411 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=43.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=433.056 E(kin)=213.383 temperature=12.216 | | Etotal =317.016 grad(E)=2.013 E(BOND)=94.036 E(ANGL)=79.352 | | E(DIHE)=5.361 E(IMPR)=7.541 E(VDW )=38.648 E(ELEC)=88.518 | | E(HARM)=161.705 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=4.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14311.114 E(kin)=1833.185 temperature=104.949 | | Etotal =-16144.299 grad(E)=13.219 E(BOND)=729.266 E(ANGL)=529.134 | | E(DIHE)=845.526 E(IMPR)=90.834 E(VDW )=879.266 E(ELEC)=-19806.420 | | E(HARM)=535.060 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=48.705 | | 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)=-14311.907 E(kin)=1751.028 temperature=100.245 | | Etotal =-16062.935 grad(E)=14.162 E(BOND)=767.385 E(ANGL)=563.595 | | E(DIHE)=841.469 E(IMPR)=89.017 E(VDW )=945.043 E(ELEC)=-19839.871 | | E(HARM)=519.681 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=45.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.529 E(kin)=98.691 temperature=5.650 | | Etotal =95.011 grad(E)=1.245 E(BOND)=76.512 E(ANGL)=42.502 | | E(DIHE)=2.306 E(IMPR)=2.578 E(VDW )=37.519 E(ELEC)=43.370 | | E(HARM)=14.433 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=3.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14366.816 E(kin)=1679.348 temperature=96.142 | | Etotal =-16046.164 grad(E)=14.036 E(BOND)=764.895 E(ANGL)=557.923 | | E(DIHE)=843.695 E(IMPR)=90.858 E(VDW )=942.125 E(ELEC)=-19813.291 | | E(HARM)=518.835 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=44.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=355.858 E(kin)=190.186 temperature=10.888 | | Etotal =264.857 grad(E)=1.796 E(BOND)=88.598 E(ANGL)=69.398 | | E(DIHE)=4.839 E(IMPR)=6.467 E(VDW )=38.331 E(ELEC)=78.765 | | E(HARM)=132.295 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=4.211 | | 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 561158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14356.027 E(kin)=1680.627 temperature=96.215 | | Etotal =-16036.654 grad(E)=14.500 E(BOND)=775.707 E(ANGL)=559.991 | | E(DIHE)=851.766 E(IMPR)=87.277 E(VDW )=929.272 E(ELEC)=-19834.326 | | E(HARM)=549.058 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=39.945 | | 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)=-14345.290 E(kin)=1752.503 temperature=100.330 | | Etotal =-16097.794 grad(E)=14.120 E(BOND)=750.694 E(ANGL)=554.720 | | E(DIHE)=851.267 E(IMPR)=89.955 E(VDW )=923.027 E(ELEC)=-19861.118 | | E(HARM)=544.853 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=44.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.044 E(kin)=71.693 temperature=4.104 | | Etotal =67.151 grad(E)=0.739 E(BOND)=58.222 E(ANGL)=26.186 | | E(DIHE)=2.344 E(IMPR)=1.644 E(VDW )=19.730 E(ELEC)=36.671 | | E(HARM)=8.404 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14361.435 E(kin)=1697.637 temperature=97.189 | | Etotal =-16059.071 grad(E)=14.057 E(BOND)=761.345 E(ANGL)=557.122 | | E(DIHE)=845.588 E(IMPR)=90.632 E(VDW )=937.351 E(ELEC)=-19825.247 | | E(HARM)=525.339 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=44.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=308.403 E(kin)=171.512 temperature=9.819 | | Etotal =232.893 grad(E)=1.599 E(BOND)=82.295 E(ANGL)=61.525 | | E(DIHE)=5.448 E(IMPR)=5.674 E(VDW )=35.604 E(ELEC)=73.607 | | E(HARM)=115.200 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26183 -27.79521 -4.13237 velocity [A/ps] : -0.00012 -0.01730 -0.02172 ang. mom. [amu A/ps] : 49917.01819 -12570.73427 29882.59150 kin. ener. [Kcal/mol] : 0.26996 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26183 -27.79521 -4.13237 velocity [A/ps] : 0.01239 0.02339 -0.01839 ang. mom. [amu A/ps] : -67159.11599 -26381.66161 108969.33942 kin. ener. [Kcal/mol] : 0.36369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26183 -27.79521 -4.13237 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13032.468 E(kin)=3553.244 temperature=203.421 | | Etotal =-16585.712 grad(E)=14.243 E(BOND)=775.707 E(ANGL)=559.991 | | E(DIHE)=851.766 E(IMPR)=87.277 E(VDW )=929.272 E(ELEC)=-19834.326 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=39.945 | | 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 561418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10832.045 E(kin)=3266.396 temperature=186.999 | | Etotal =-14098.440 grad(E)=23.242 E(BOND)=1430.485 E(ANGL)=1024.813 | | E(DIHE)=836.589 E(IMPR)=108.492 E(VDW )=859.375 E(ELEC)=-19525.419 | | E(HARM)=1102.777 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=56.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11694.892 E(kin)=3132.398 temperature=179.328 | | Etotal =-14827.290 grad(E)=21.006 E(BOND)=1238.067 E(ANGL)=879.121 | | E(DIHE)=845.429 E(IMPR)=95.566 E(VDW )=953.667 E(ELEC)=-19730.120 | | E(HARM)=836.864 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=49.492 | | 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)=716.207 E(kin)=214.926 temperature=12.304 | | Etotal =600.519 grad(E)=1.801 E(BOND)=131.688 E(ANGL)=105.071 | | E(DIHE)=5.111 E(IMPR)=6.702 E(VDW )=62.004 E(ELEC)=118.900 | | E(HARM)=368.336 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=5.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10874.497 E(kin)=3466.406 temperature=198.450 | | Etotal =-14340.903 grad(E)=23.428 E(BOND)=1404.046 E(ANGL)=1033.661 | | E(DIHE)=844.298 E(IMPR)=112.696 E(VDW )=1062.294 E(ELEC)=-19803.294 | | E(HARM)=949.893 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=48.653 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10844.009 E(kin)=3507.498 temperature=200.802 | | Etotal =-14351.507 grad(E)=22.425 E(BOND)=1360.188 E(ANGL)=975.117 | | E(DIHE)=842.726 E(IMPR)=107.662 E(VDW )=975.301 E(ELEC)=-19668.463 | | E(HARM)=997.518 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=51.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.385 E(kin)=118.565 temperature=6.788 | | Etotal =116.420 grad(E)=1.084 E(BOND)=100.504 E(ANGL)=69.427 | | E(DIHE)=2.938 E(IMPR)=2.999 E(VDW )=58.110 E(ELEC)=75.233 | | E(HARM)=27.969 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11269.450 E(kin)=3319.948 temperature=190.065 | | Etotal =-14589.398 grad(E)=21.716 E(BOND)=1299.128 E(ANGL)=927.119 | | E(DIHE)=844.078 E(IMPR)=101.614 E(VDW )=964.484 E(ELEC)=-19699.292 | | E(HARM)=917.191 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=50.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=661.683 E(kin)=255.539 temperature=14.629 | | Etotal =493.640 grad(E)=1.647 E(BOND)=132.098 E(ANGL)=101.163 | | E(DIHE)=4.382 E(IMPR)=7.971 E(VDW )=61.054 E(ELEC)=104.159 | | E(HARM)=273.275 E(CDIH)=2.006 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 | ------------------------------------------------------------------------------- NBONDS: found 560843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10834.058 E(kin)=3509.561 temperature=200.921 | | Etotal =-14343.619 grad(E)=22.253 E(BOND)=1394.579 E(ANGL)=936.374 | | E(DIHE)=860.227 E(IMPR)=109.012 E(VDW )=901.376 E(ELEC)=-19564.026 | | E(HARM)=957.783 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=54.307 | | 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)=-10870.678 E(kin)=3487.086 temperature=199.634 | | Etotal =-14357.764 grad(E)=22.324 E(BOND)=1349.472 E(ANGL)=966.020 | | E(DIHE)=854.068 E(IMPR)=104.823 E(VDW )=965.826 E(ELEC)=-19594.009 | | E(HARM)=939.633 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=50.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.712 E(kin)=97.781 temperature=5.598 | | Etotal =97.605 grad(E)=0.941 E(BOND)=88.106 E(ANGL)=51.374 | | E(DIHE)=4.670 E(IMPR)=3.789 E(VDW )=38.098 E(ELEC)=74.616 | | E(HARM)=10.985 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=5.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11136.526 E(kin)=3375.660 temperature=193.255 | | Etotal =-14512.187 grad(E)=21.919 E(BOND)=1315.909 E(ANGL)=940.086 | | E(DIHE)=847.408 E(IMPR)=102.684 E(VDW )=964.931 E(ELEC)=-19664.197 | | E(HARM)=924.672 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=50.407 | | 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 150 steps ----------------------- | E(kin)+E(total)=572.134 E(kin)=230.062 temperature=13.171 | | Etotal =421.370 grad(E)=1.479 E(BOND)=121.589 E(ANGL)=89.658 | | E(DIHE)=6.500 E(IMPR)=7.031 E(VDW )=54.491 E(ELEC)=107.479 | | E(HARM)=223.469 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11008.540 E(kin)=3552.254 temperature=203.365 | | Etotal =-14560.794 grad(E)=21.666 E(BOND)=1276.603 E(ANGL)=899.211 | | E(DIHE)=860.271 E(IMPR)=94.831 E(VDW )=994.405 E(ELEC)=-19628.937 | | E(HARM)=892.477 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=44.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10903.189 E(kin)=3524.197 temperature=201.758 | | Etotal =-14427.385 grad(E)=22.247 E(BOND)=1333.743 E(ANGL)=958.956 | | E(DIHE)=861.409 E(IMPR)=106.464 E(VDW )=941.688 E(ELEC)=-19603.070 | | E(HARM)=917.799 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=50.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.695 E(kin)=67.215 temperature=3.848 | | Etotal =85.153 grad(E)=0.603 E(BOND)=81.422 E(ANGL)=40.318 | | E(DIHE)=1.396 E(IMPR)=4.276 E(VDW )=35.310 E(ELEC)=79.240 | | E(HARM)=27.191 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=4.996 | | 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)=-11078.192 E(kin)=3412.794 temperature=195.381 | | Etotal =-14490.986 grad(E)=22.001 E(BOND)=1320.368 E(ANGL)=944.804 | | E(DIHE)=850.908 E(IMPR)=103.629 E(VDW )=959.120 E(ELEC)=-19648.916 | | E(HARM)=922.954 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=50.314 | | 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 200 steps ----------------------- | E(kin)+E(total)=506.196 E(kin)=212.044 temperature=12.139 | | Etotal =369.223 grad(E)=1.323 E(BOND)=113.159 E(ANGL)=80.636 | | E(DIHE)=8.303 E(IMPR)=6.657 E(VDW )=51.380 E(ELEC)=104.567 | | E(HARM)=194.030 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=5.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26546 -27.79541 -4.13023 velocity [A/ps] : -0.00508 0.01255 -0.00571 ang. mom. [amu A/ps] : 257960.98579 40972.15069 39724.63009 kin. ener. [Kcal/mol] : 0.07559 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26546 -27.79541 -4.13023 velocity [A/ps] : -0.01473 0.02521 0.00858 ang. mom. [amu A/ps] : 273886.48415-152043.79224 164440.41821 kin. ener. [Kcal/mol] : 0.32429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26546 -27.79541 -4.13023 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10175.641 E(kin)=5277.630 temperature=302.142 | | Etotal =-15453.271 grad(E)=21.252 E(BOND)=1276.603 E(ANGL)=899.211 | | E(DIHE)=860.271 E(IMPR)=94.831 E(VDW )=994.405 E(ELEC)=-19628.937 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=44.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7243.848 E(kin)=5038.316 temperature=288.441 | | Etotal =-12282.163 grad(E)=29.707 E(BOND)=2121.662 E(ANGL)=1473.820 | | E(DIHE)=858.820 E(IMPR)=128.705 E(VDW )=888.393 E(ELEC)=-19278.570 | | E(HARM)=1448.836 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=67.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8439.887 E(kin)=4760.691 temperature=272.547 | | Etotal =-13200.579 grad(E)=27.307 E(BOND)=1800.102 E(ANGL)=1291.439 | | E(DIHE)=860.027 E(IMPR)=112.515 E(VDW )=1014.185 E(ELEC)=-19509.816 | | E(HARM)=1165.281 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=57.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=969.911 E(kin)=263.655 temperature=15.094 | | Etotal =835.238 grad(E)=1.814 E(BOND)=164.184 E(ANGL)=140.877 | | E(DIHE)=2.753 E(IMPR)=9.835 E(VDW )=85.808 E(ELEC)=186.414 | | E(HARM)=505.495 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=7.402 | | 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 562176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7395.830 E(kin)=5193.470 temperature=297.323 | | Etotal =-12589.301 grad(E)=30.211 E(BOND)=2074.725 E(ANGL)=1467.548 | | E(DIHE)=859.121 E(IMPR)=125.279 E(VDW )=1093.652 E(ELEC)=-19581.148 | | E(HARM)=1311.884 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=49.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7286.853 E(kin)=5271.276 temperature=301.778 | | Etotal =-12558.129 grad(E)=29.003 E(BOND)=1983.980 E(ANGL)=1426.233 | | E(DIHE)=856.451 E(IMPR)=125.310 E(VDW )=995.314 E(ELEC)=-19376.538 | | E(HARM)=1364.168 E(CDIH)=9.486 E(NCS )=0.000 E(NOE )=57.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.269 E(kin)=122.821 temperature=7.031 | | Etotal =136.781 grad(E)=1.066 E(BOND)=112.011 E(ANGL)=82.676 | | E(DIHE)=1.901 E(IMPR)=4.868 E(VDW )=49.236 E(ELEC)=105.420 | | E(HARM)=24.719 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=7.804 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7863.370 E(kin)=5015.984 temperature=287.162 | | Etotal =-12879.354 grad(E)=28.155 E(BOND)=1892.041 E(ANGL)=1358.836 | | E(DIHE)=858.239 E(IMPR)=118.913 E(VDW )=1004.750 E(ELEC)=-19443.177 | | E(HARM)=1264.725 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=57.380 | | 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 100 steps ----------------------- | E(kin)+E(total)=896.717 E(kin)=327.832 temperature=18.768 | | Etotal =679.228 grad(E)=1.713 E(BOND)=167.941 E(ANGL)=133.728 | | E(DIHE)=2.965 E(IMPR)=10.056 E(VDW )=70.588 E(ELEC)=165.446 | | E(HARM)=371.425 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=7.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7424.343 E(kin)=5218.996 temperature=298.785 | | Etotal =-12643.340 grad(E)=28.579 E(BOND)=1902.152 E(ANGL)=1384.035 | | E(DIHE)=855.370 E(IMPR)=117.212 E(VDW )=972.486 E(ELEC)=-19304.727 | | E(HARM)=1357.010 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=61.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7441.301 E(kin)=5243.289 temperature=300.176 | | Etotal =-12684.590 grad(E)=28.725 E(BOND)=1939.055 E(ANGL)=1386.775 | | E(DIHE)=855.809 E(IMPR)=116.957 E(VDW )=1014.860 E(ELEC)=-19385.438 | | E(HARM)=1321.374 E(CDIH)=10.271 E(NCS )=0.000 E(NOE )=55.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.961 E(kin)=98.546 temperature=5.642 | | Etotal =97.752 grad(E)=0.794 E(BOND)=100.393 E(ANGL)=65.124 | | E(DIHE)=2.301 E(IMPR)=6.209 E(VDW )=41.494 E(ELEC)=76.117 | | E(HARM)=31.940 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=6.990 | | 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)=-7722.680 E(kin)=5091.752 temperature=291.500 | | Etotal =-12814.432 grad(E)=28.345 E(BOND)=1907.712 E(ANGL)=1368.149 | | E(DIHE)=857.429 E(IMPR)=118.261 E(VDW )=1008.120 E(ELEC)=-19423.931 | | E(HARM)=1283.608 E(CDIH)=9.384 E(NCS )=0.000 E(NOE )=56.836 | | 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 150 steps ----------------------- | E(kin)+E(total)=758.807 E(kin)=293.884 temperature=16.825 | | Etotal =564.962 grad(E)=1.496 E(BOND)=150.511 E(ANGL)=116.229 | | E(DIHE)=2.990 E(IMPR)=9.007 E(VDW )=62.597 E(ELEC)=144.639 | | E(HARM)=304.999 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=7.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7504.843 E(kin)=5398.641 temperature=309.069 | | Etotal =-12903.484 grad(E)=27.399 E(BOND)=1776.446 E(ANGL)=1321.167 | | E(DIHE)=859.176 E(IMPR)=121.932 E(VDW )=1044.496 E(ELEC)=-19333.807 | | E(HARM)=1251.684 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=46.675 | | 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)=-7448.744 E(kin)=5257.579 temperature=300.994 | | Etotal =-12706.323 grad(E)=28.675 E(BOND)=1932.084 E(ANGL)=1391.803 | | E(DIHE)=859.716 E(IMPR)=116.329 E(VDW )=994.661 E(ELEC)=-19397.325 | | E(HARM)=1329.465 E(CDIH)=9.028 E(NCS )=0.000 E(NOE )=57.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.466 E(kin)=79.756 temperature=4.566 | | Etotal =85.963 grad(E)=0.672 E(BOND)=100.908 E(ANGL)=49.910 | | E(DIHE)=3.184 E(IMPR)=4.740 E(VDW )=28.402 E(ELEC)=84.590 | | E(HARM)=37.340 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=5.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7654.196 E(kin)=5133.209 temperature=293.874 | | Etotal =-12787.405 grad(E)=28.427 E(BOND)=1913.805 E(ANGL)=1374.062 | | E(DIHE)=858.001 E(IMPR)=117.778 E(VDW )=1004.755 E(ELEC)=-19417.279 | | E(HARM)=1295.072 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=57.106 | | 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 200 steps ----------------------- | E(kin)+E(total)=667.897 E(kin)=267.436 temperature=15.311 | | Etotal =493.382 grad(E)=1.346 E(BOND)=140.168 E(ANGL)=104.210 | | E(DIHE)=3.197 E(IMPR)=8.195 E(VDW )=56.342 E(ELEC)=132.710 | | E(HARM)=265.539 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=7.016 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26051 -27.80124 -4.12914 velocity [A/ps] : -0.00476 0.01231 -0.04306 ang. mom. [amu A/ps] : -30528.32739 -74392.74233-131636.73677 kin. ener. [Kcal/mol] : 0.71039 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26051 -27.80124 -4.12914 velocity [A/ps] : 0.02969 -0.03038 0.00202 ang. mom. [amu A/ps] :-199053.58055 115808.87779 62601.27456 kin. ener. [Kcal/mol] : 0.63331 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26051 -27.80124 -4.12914 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7149.893 E(kin)=7005.275 temperature=401.048 | | Etotal =-14155.168 grad(E)=26.949 E(BOND)=1776.446 E(ANGL)=1321.167 | | E(DIHE)=859.176 E(IMPR)=121.932 E(VDW )=1044.496 E(ELEC)=-19333.807 | | E(HARM)=0.000 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=46.675 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3759.428 E(kin)=6708.938 temperature=384.083 | | Etotal =-10468.366 grad(E)=34.240 E(BOND)=2685.018 E(ANGL)=1857.361 | | E(DIHE)=847.288 E(IMPR)=138.338 E(VDW )=878.747 E(ELEC)=-18867.474 | | E(HARM)=1901.180 E(CDIH)=14.505 E(NCS )=0.000 E(NOE )=76.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5200.972 E(kin)=6427.626 temperature=367.978 | | Etotal =-11628.598 grad(E)=32.033 E(BOND)=2369.940 E(ANGL)=1709.268 | | E(DIHE)=854.716 E(IMPR)=126.107 E(VDW )=1031.067 E(ELEC)=-19235.723 | | E(HARM)=1442.313 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=61.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1120.009 E(kin)=265.255 temperature=15.186 | | Etotal =990.024 grad(E)=1.612 E(BOND)=189.186 E(ANGL)=140.281 | | E(DIHE)=5.756 E(IMPR)=6.256 E(VDW )=100.128 E(ELEC)=216.853 | | E(HARM)=633.733 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=8.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3787.950 E(kin)=6968.502 temperature=398.943 | | Etotal =-10756.452 grad(E)=34.773 E(BOND)=2694.691 E(ANGL)=1897.850 | | E(DIHE)=850.179 E(IMPR)=147.923 E(VDW )=1106.585 E(ELEC)=-19199.596 | | E(HARM)=1673.742 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=58.185 | | 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)=-3684.283 E(kin)=7001.544 temperature=400.835 | | Etotal =-10685.827 grad(E)=33.853 E(BOND)=2597.803 E(ANGL)=1863.039 | | E(DIHE)=848.421 E(IMPR)=144.226 E(VDW )=962.415 E(ELEC)=-18900.771 | | E(HARM)=1720.079 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=64.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.371 E(kin)=123.276 temperature=7.057 | | Etotal =132.014 grad(E)=0.771 E(BOND)=110.712 E(ANGL)=70.568 | | E(DIHE)=3.722 E(IMPR)=3.104 E(VDW )=76.724 E(ELEC)=135.393 | | E(HARM)=58.277 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=6.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4442.628 E(kin)=6714.585 temperature=384.406 | | Etotal =-11157.213 grad(E)=32.943 E(BOND)=2483.872 E(ANGL)=1786.154 | | E(DIHE)=851.568 E(IMPR)=135.166 E(VDW )=996.741 E(ELEC)=-19068.247 | | E(HARM)=1581.196 E(CDIH)=12.949 E(NCS )=0.000 E(NOE )=63.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1096.828 E(kin)=353.729 temperature=20.251 | | Etotal =849.112 grad(E)=1.558 E(BOND)=192.366 E(ANGL)=135.058 | | E(DIHE)=5.779 E(IMPR)=10.318 E(VDW )=95.574 E(ELEC)=246.428 | | E(HARM)=470.951 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=7.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3728.975 E(kin)=7038.272 temperature=402.937 | | Etotal =-10767.247 grad(E)=33.672 E(BOND)=2535.764 E(ANGL)=1882.130 | | E(DIHE)=874.339 E(IMPR)=129.643 E(VDW )=958.193 E(ELEC)=-18891.661 | | E(HARM)=1665.241 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=68.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3817.789 E(kin)=6976.568 temperature=399.405 | | Etotal =-10794.358 grad(E)=33.678 E(BOND)=2574.532 E(ANGL)=1845.751 | | E(DIHE)=857.612 E(IMPR)=132.566 E(VDW )=1030.791 E(ELEC)=-18992.039 | | E(HARM)=1682.057 E(CDIH)=12.827 E(NCS )=0.000 E(NOE )=61.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.147 E(kin)=121.937 temperature=6.981 | | Etotal =136.866 grad(E)=0.827 E(BOND)=114.531 E(ANGL)=76.309 | | E(DIHE)=8.781 E(IMPR)=7.967 E(VDW )=47.682 E(ELEC)=99.660 | | E(HARM)=38.388 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=4.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4234.348 E(kin)=6801.913 temperature=389.406 | | Etotal =-11036.261 grad(E)=33.188 E(BOND)=2514.092 E(ANGL)=1806.020 | | E(DIHE)=853.583 E(IMPR)=134.299 E(VDW )=1008.091 E(ELEC)=-19042.844 | | E(HARM)=1614.816 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=62.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=943.392 E(kin)=321.908 temperature=18.429 | | Etotal =718.445 grad(E)=1.402 E(BOND)=175.695 E(ANGL)=122.028 | | E(DIHE)=7.489 E(IMPR)=9.676 E(VDW )=84.292 E(ELEC)=212.334 | | E(HARM)=388.092 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3865.465 E(kin)=7143.051 temperature=408.936 | | Etotal =-11008.516 grad(E)=32.737 E(BOND)=2449.302 E(ANGL)=1751.261 | | E(DIHE)=875.028 E(IMPR)=137.213 E(VDW )=1007.942 E(ELEC)=-18939.768 | | E(HARM)=1649.065 E(CDIH)=9.694 E(NCS )=0.000 E(NOE )=51.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3809.223 E(kin)=7011.525 temperature=401.406 | | Etotal =-10820.748 grad(E)=33.581 E(BOND)=2546.447 E(ANGL)=1825.384 | | E(DIHE)=874.440 E(IMPR)=134.515 E(VDW )=948.513 E(ELEC)=-18907.901 | | E(HARM)=1684.008 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=60.764 | | 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)=28.342 E(kin)=82.495 temperature=4.723 | | Etotal =83.077 grad(E)=0.554 E(BOND)=99.706 E(ANGL)=59.034 | | E(DIHE)=5.819 E(IMPR)=6.833 E(VDW )=25.908 E(ELEC)=76.086 | | E(HARM)=16.105 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4128.067 E(kin)=6854.316 temperature=392.406 | | Etotal =-10982.383 grad(E)=33.286 E(BOND)=2522.180 E(ANGL)=1810.861 | | E(DIHE)=858.797 E(IMPR)=134.353 E(VDW )=993.197 E(ELEC)=-19009.109 | | E(HARM)=1632.114 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=62.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=837.603 E(kin)=296.071 temperature=16.950 | | Etotal =630.521 grad(E)=1.257 E(BOND)=160.727 E(ANGL)=110.044 | | E(DIHE)=11.493 E(IMPR)=9.050 E(VDW )=78.499 E(ELEC)=196.662 | | E(HARM)=337.526 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25987 -27.80505 -4.13120 velocity [A/ps] : 0.06542 -0.07787 -0.00150 ang. mom. [amu A/ps] : 6189.05789 -55034.28873 116898.29309 kin. ener. [Kcal/mol] : 3.62238 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25987 -27.80505 -4.13120 velocity [A/ps] : -0.04034 -0.01422 0.01741 ang. mom. [amu A/ps] : 90142.32647 412312.07474-113055.54257 kin. ener. [Kcal/mol] : 0.74674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25987 -27.80505 -4.13120 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3979.093 E(kin)=8678.488 temperature=496.839 | | Etotal =-12657.581 grad(E)=32.218 E(BOND)=2449.302 E(ANGL)=1751.261 | | E(DIHE)=875.028 E(IMPR)=137.213 E(VDW )=1007.942 E(ELEC)=-18939.768 | | E(HARM)=0.000 E(CDIH)=9.694 E(NCS )=0.000 E(NOE )=51.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=3.193 E(kin)=8539.089 temperature=488.858 | | Etotal =-8535.896 grad(E)=38.267 E(BOND)=3226.143 E(ANGL)=2321.869 | | E(DIHE)=881.480 E(IMPR)=159.640 E(VDW )=807.155 E(ELEC)=-18384.330 | | E(HARM)=2354.170 E(CDIH)=15.114 E(NCS )=0.000 E(NOE )=82.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1783.389 E(kin)=8078.649 temperature=462.498 | | Etotal =-9862.039 grad(E)=36.258 E(BOND)=2916.716 E(ANGL)=2113.505 | | E(DIHE)=879.765 E(IMPR)=140.559 E(VDW )=938.737 E(ELEC)=-18676.485 | | E(HARM)=1743.245 E(CDIH)=14.804 E(NCS )=0.000 E(NOE )=67.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1336.566 E(kin)=294.457 temperature=16.858 | | Etotal =1229.225 grad(E)=1.675 E(BOND)=211.941 E(ANGL)=158.418 | | E(DIHE)=2.733 E(IMPR)=8.788 E(VDW )=94.026 E(ELEC)=236.980 | | E(HARM)=789.677 E(CDIH)=2.682 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 | ------------------------------------------------------------------------------- NBONDS: found 562834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-239.089 E(kin)=8642.520 temperature=494.780 | | Etotal =-8881.610 grad(E)=39.004 E(BOND)=3329.184 E(ANGL)=2364.068 | | E(DIHE)=874.997 E(IMPR)=152.611 E(VDW )=1005.299 E(ELEC)=-18700.514 | | E(HARM)=2001.757 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=75.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-77.885 E(kin)=8778.881 temperature=502.586 | | Etotal =-8856.766 grad(E)=38.195 E(BOND)=3204.792 E(ANGL)=2309.100 | | E(DIHE)=879.442 E(IMPR)=149.927 E(VDW )=899.156 E(ELEC)=-18455.847 | | E(HARM)=2071.199 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=70.803 | | 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)=122.139 E(kin)=98.183 temperature=5.621 | | Etotal =159.208 grad(E)=0.583 E(BOND)=106.036 E(ANGL)=79.113 | | E(DIHE)=5.238 E(IMPR)=5.193 E(VDW )=60.565 E(ELEC)=106.615 | | E(HARM)=110.885 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=7.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-930.637 E(kin)=8428.765 temperature=482.542 | | Etotal =-9359.402 grad(E)=37.227 E(BOND)=3060.754 E(ANGL)=2211.302 | | E(DIHE)=879.604 E(IMPR)=145.243 E(VDW )=918.947 E(ELEC)=-18566.166 | | E(HARM)=1907.222 E(CDIH)=14.733 E(NCS )=0.000 E(NOE )=68.959 | | 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 100 steps ----------------------- | E(kin)+E(total)=1275.872 E(kin)=413.223 temperature=23.657 | | Etotal =1010.353 grad(E)=1.585 E(BOND)=220.971 E(ANGL)=158.877 | | E(DIHE)=4.181 E(IMPR)=8.604 E(VDW )=81.524 E(ELEC)=214.321 | | E(HARM)=587.223 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=8.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-216.756 E(kin)=8764.213 temperature=501.747 | | Etotal =-8980.969 grad(E)=37.680 E(BOND)=3062.106 E(ANGL)=2292.705 | | E(DIHE)=864.390 E(IMPR)=141.915 E(VDW )=957.231 E(ELEC)=-18396.159 | | E(HARM)=2003.876 E(CDIH)=20.211 E(NCS )=0.000 E(NOE )=72.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-294.169 E(kin)=8730.466 temperature=499.815 | | Etotal =-9024.635 grad(E)=37.929 E(BOND)=3135.185 E(ANGL)=2277.301 | | E(DIHE)=868.328 E(IMPR)=146.692 E(VDW )=999.517 E(ELEC)=-18540.708 | | E(HARM)=2000.902 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=72.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.761 E(kin)=92.418 temperature=5.291 | | Etotal =103.146 grad(E)=0.595 E(BOND)=90.268 E(ANGL)=75.359 | | E(DIHE)=3.489 E(IMPR)=3.742 E(VDW )=22.163 E(ELEC)=90.950 | | E(HARM)=17.809 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=7.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-718.481 E(kin)=8529.332 temperature=488.300 | | Etotal =-9247.813 grad(E)=37.461 E(BOND)=3085.565 E(ANGL)=2233.302 | | E(DIHE)=875.845 E(IMPR)=145.726 E(VDW )=945.804 E(ELEC)=-18557.680 | | E(HARM)=1938.449 E(CDIH)=14.951 E(NCS )=0.000 E(NOE )=70.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1084.399 E(kin)=370.014 temperature=21.183 | | Etotal =842.017 grad(E)=1.379 E(BOND)=191.048 E(ANGL)=140.317 | | E(DIHE)=6.631 E(IMPR)=7.382 E(VDW )=77.699 E(ELEC)=183.095 | | E(HARM)=481.605 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=8.477 | | 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 562070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-269.570 E(kin)=8975.964 temperature=513.869 | | Etotal =-9245.534 grad(E)=36.937 E(BOND)=3007.112 E(ANGL)=2260.862 | | E(DIHE)=878.289 E(IMPR)=158.185 E(VDW )=1004.166 E(ELEC)=-18551.241 | | E(HARM)=1932.061 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=58.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-210.617 E(kin)=8747.813 temperature=500.808 | | Etotal =-8958.430 grad(E)=37.970 E(BOND)=3150.412 E(ANGL)=2290.694 | | E(DIHE)=875.344 E(IMPR)=151.545 E(VDW )=959.568 E(ELEC)=-18530.794 | | E(HARM)=2057.165 E(CDIH)=14.063 E(NCS )=0.000 E(NOE )=73.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.972 E(kin)=90.046 temperature=5.155 | | Etotal =97.792 grad(E)=0.644 E(BOND)=96.812 E(ANGL)=65.644 | | E(DIHE)=6.264 E(IMPR)=6.832 E(VDW )=27.899 E(ELEC)=91.143 | | E(HARM)=58.151 E(CDIH)=3.207 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-591.515 E(kin)=8583.952 temperature=491.427 | | Etotal =-9175.467 grad(E)=37.588 E(BOND)=3101.776 E(ANGL)=2247.650 | | E(DIHE)=875.720 E(IMPR)=147.181 E(VDW )=949.245 E(ELEC)=-18550.959 | | E(HARM)=1968.128 E(CDIH)=14.729 E(NCS )=0.000 E(NOE )=71.064 | | 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 200 steps ----------------------- | E(kin)+E(total)=964.555 E(kin)=337.135 temperature=19.301 | | Etotal =741.510 grad(E)=1.256 E(BOND)=174.660 E(ANGL)=128.303 | | E(DIHE)=6.545 E(IMPR)=7.674 E(VDW )=68.978 E(ELEC)=165.394 | | E(HARM)=421.243 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=8.787 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.05822 0.02673 -0.03298 ang. mom. [amu A/ps] : -82167.77829-110598.05517 -95022.55286 kin. ener. [Kcal/mol] : 1.81801 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.01158 0.02190 -0.05141 ang. mom. [amu A/ps] : -2906.59965 273805.77557 45879.05398 kin. ener. [Kcal/mol] : 1.14026 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/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 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 562206 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)=-632.820 E(kin)=8788.196 temperature=503.120 | | Etotal =-9421.016 grad(E)=36.448 E(BOND)=3007.112 E(ANGL)=2260.862 | | E(DIHE)=2634.868 E(IMPR)=158.185 E(VDW )=1004.166 E(ELEC)=-18551.241 | | E(HARM)=0.000 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=58.239 | | 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 562298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-530.048 E(kin)=8873.566 temperature=508.007 | | Etotal =-9403.614 grad(E)=36.748 E(BOND)=2874.710 E(ANGL)=2411.008 | | E(DIHE)=2152.664 E(IMPR)=172.051 E(VDW )=740.908 E(ELEC)=-17853.436 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=83.523 | | 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)=-531.475 E(kin)=8723.386 temperature=499.409 | | Etotal =-9254.861 grad(E)=36.731 E(BOND)=2981.299 E(ANGL)=2383.882 | | E(DIHE)=2375.801 E(IMPR)=174.256 E(VDW )=995.310 E(ELEC)=-18264.692 | | E(HARM)=0.000 E(CDIH)=20.236 E(NCS )=0.000 E(NOE )=79.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.997 E(kin)=108.101 temperature=6.189 | | Etotal =129.493 grad(E)=0.315 E(BOND)=82.856 E(ANGL)=76.907 | | E(DIHE)=127.414 E(IMPR)=5.798 E(VDW )=143.816 E(ELEC)=239.383 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=10.375 | | 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 563486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-873.501 E(kin)=8782.616 temperature=502.800 | | Etotal =-9656.117 grad(E)=36.462 E(BOND)=2772.055 E(ANGL)=2543.667 | | E(DIHE)=2043.583 E(IMPR)=192.546 E(VDW )=551.433 E(ELEC)=-17883.979 | | E(HARM)=0.000 E(CDIH)=17.696 E(NCS )=0.000 E(NOE )=106.883 | | 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)=-731.560 E(kin)=8775.317 temperature=502.382 | | Etotal =-9506.878 grad(E)=36.481 E(BOND)=2918.068 E(ANGL)=2443.124 | | E(DIHE)=2085.987 E(IMPR)=181.245 E(VDW )=607.066 E(ELEC)=-17855.009 | | E(HARM)=0.000 E(CDIH)=22.684 E(NCS )=0.000 E(NOE )=89.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.420 E(kin)=90.273 temperature=5.168 | | Etotal =126.052 grad(E)=0.471 E(BOND)=81.604 E(ANGL)=57.761 | | E(DIHE)=27.584 E(IMPR)=8.034 E(VDW )=45.814 E(ELEC)=61.048 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=8.650 | | 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)=-631.518 E(kin)=8749.352 temperature=500.896 | | Etotal =-9380.869 grad(E)=36.606 E(BOND)=2949.684 E(ANGL)=2413.503 | | E(DIHE)=2230.894 E(IMPR)=177.750 E(VDW )=801.188 E(ELEC)=-18059.851 | | E(HARM)=0.000 E(CDIH)=21.460 E(NCS )=0.000 E(NOE )=84.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.509 E(kin)=102.916 temperature=5.892 | | Etotal =179.463 grad(E)=0.420 E(BOND)=88.100 E(ANGL)=74.181 | | E(DIHE)=171.743 E(IMPR)=7.829 E(VDW )=221.528 E(ELEC)=269.213 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=11.000 | | 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 566609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1286.744 E(kin)=8802.176 temperature=503.920 | | Etotal =-10088.920 grad(E)=36.552 E(BOND)=2724.904 E(ANGL)=2497.224 | | E(DIHE)=1995.794 E(IMPR)=200.158 E(VDW )=513.972 E(ELEC)=-18149.002 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=118.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1075.235 E(kin)=8787.825 temperature=503.098 | | Etotal =-9863.060 grad(E)=36.165 E(BOND)=2868.362 E(ANGL)=2488.542 | | E(DIHE)=2012.261 E(IMPR)=195.731 E(VDW )=558.695 E(ELEC)=-18111.224 | | E(HARM)=0.000 E(CDIH)=19.029 E(NCS )=0.000 E(NOE )=105.544 | | 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)=145.122 E(kin)=81.031 temperature=4.639 | | Etotal =172.758 grad(E)=0.485 E(BOND)=76.618 E(ANGL)=58.846 | | E(DIHE)=22.841 E(IMPR)=7.752 E(VDW )=35.515 E(ELEC)=96.068 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=9.222 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-779.424 E(kin)=8762.176 temperature=501.630 | | Etotal =-9541.600 grad(E)=36.459 E(BOND)=2922.576 E(ANGL)=2438.516 | | E(DIHE)=2158.017 E(IMPR)=183.744 E(VDW )=720.357 E(ELEC)=-18076.975 | | E(HARM)=0.000 E(CDIH)=20.650 E(NCS )=0.000 E(NOE )=91.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.483 E(kin)=97.871 temperature=5.603 | | Etotal =288.250 grad(E)=0.489 E(BOND)=92.741 E(ANGL)=77.937 | | E(DIHE)=174.528 E(IMPR)=11.522 E(VDW )=214.951 E(ELEC)=227.991 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=14.402 | | 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 571975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1595.428 E(kin)=8742.014 temperature=500.476 | | Etotal =-10337.441 grad(E)=35.993 E(BOND)=2800.775 E(ANGL)=2506.944 | | E(DIHE)=1934.388 E(IMPR)=199.442 E(VDW )=687.666 E(ELEC)=-18589.236 | | E(HARM)=0.000 E(CDIH)=10.671 E(NCS )=0.000 E(NOE )=111.909 | | 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)=-1423.879 E(kin)=8769.501 temperature=502.049 | | Etotal =-10193.379 grad(E)=35.917 E(BOND)=2837.596 E(ANGL)=2478.521 | | E(DIHE)=1945.544 E(IMPR)=204.070 E(VDW )=650.596 E(ELEC)=-18440.169 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=113.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.454 E(kin)=78.657 temperature=4.503 | | Etotal =122.450 grad(E)=0.506 E(BOND)=70.289 E(ANGL)=58.995 | | E(DIHE)=17.470 E(IMPR)=7.245 E(VDW )=45.903 E(ELEC)=112.064 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=16.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-940.537 E(kin)=8764.007 temperature=501.735 | | Etotal =-9704.545 grad(E)=36.324 E(BOND)=2901.331 E(ANGL)=2448.517 | | E(DIHE)=2104.899 E(IMPR)=188.826 E(VDW )=702.917 E(ELEC)=-18167.774 | | E(HARM)=0.000 E(CDIH)=19.722 E(NCS )=0.000 E(NOE )=97.018 | | 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)=356.574 E(kin)=93.493 temperature=5.352 | | Etotal =381.730 grad(E)=0.547 E(BOND)=95.078 E(ANGL)=75.669 | | E(DIHE)=177.161 E(IMPR)=13.789 E(VDW )=189.980 E(ELEC)=258.568 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=17.642 | | 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 578713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1711.587 E(kin)=8807.570 temperature=504.229 | | Etotal =-10519.157 grad(E)=35.059 E(BOND)=2747.029 E(ANGL)=2503.827 | | E(DIHE)=1911.842 E(IMPR)=230.795 E(VDW )=718.171 E(ELEC)=-18739.055 | | E(HARM)=0.000 E(CDIH)=18.733 E(NCS )=0.000 E(NOE )=89.504 | | 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)=-1626.310 E(kin)=8746.289 temperature=500.720 | | Etotal =-10372.598 grad(E)=35.718 E(BOND)=2821.435 E(ANGL)=2467.701 | | E(DIHE)=1936.245 E(IMPR)=203.837 E(VDW )=728.670 E(ELEC)=-18657.299 | | E(HARM)=0.000 E(CDIH)=17.251 E(NCS )=0.000 E(NOE )=109.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.658 E(kin)=67.791 temperature=3.881 | | Etotal =80.325 grad(E)=0.424 E(BOND)=65.083 E(ANGL)=57.237 | | E(DIHE)=7.189 E(IMPR)=11.571 E(VDW )=29.064 E(ELEC)=58.229 | | E(HARM)=0.000 E(CDIH)=2.982 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1077.692 E(kin)=8760.464 temperature=501.532 | | Etotal =-9838.155 grad(E)=36.202 E(BOND)=2885.352 E(ANGL)=2452.354 | | E(DIHE)=2071.168 E(IMPR)=191.828 E(VDW )=708.067 E(ELEC)=-18265.679 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=99.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=420.921 E(kin)=89.230 temperature=5.108 | | Etotal =435.054 grad(E)=0.578 E(BOND)=95.396 E(ANGL)=72.765 | | E(DIHE)=172.250 E(IMPR)=14.661 E(VDW )=170.730 E(ELEC)=304.148 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=17.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1945.700 E(kin)=8700.004 temperature=498.071 | | Etotal =-10645.703 grad(E)=35.346 E(BOND)=2800.697 E(ANGL)=2460.113 | | E(DIHE)=1888.307 E(IMPR)=206.169 E(VDW )=634.267 E(ELEC)=-18755.993 | | E(HARM)=0.000 E(CDIH)=17.609 E(NCS )=0.000 E(NOE )=103.127 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1872.391 E(kin)=8761.513 temperature=501.592 | | Etotal =-10633.904 grad(E)=35.394 E(BOND)=2777.870 E(ANGL)=2474.669 | | E(DIHE)=1903.602 E(IMPR)=218.951 E(VDW )=664.909 E(ELEC)=-18804.369 | | E(HARM)=0.000 E(CDIH)=23.258 E(NCS )=0.000 E(NOE )=107.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.622 E(kin)=61.518 temperature=3.522 | | Etotal =94.256 grad(E)=0.328 E(BOND)=67.139 E(ANGL)=55.112 | | E(DIHE)=8.306 E(IMPR)=5.801 E(VDW )=27.556 E(ELEC)=45.898 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=12.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1210.142 E(kin)=8760.639 temperature=501.542 | | Etotal =-9970.780 grad(E)=36.068 E(BOND)=2867.438 E(ANGL)=2456.073 | | E(DIHE)=2043.240 E(IMPR)=196.348 E(VDW )=700.874 E(ELEC)=-18355.460 | | E(HARM)=0.000 E(CDIH)=19.899 E(NCS )=0.000 E(NOE )=100.806 | | 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 300 steps ----------------------- | E(kin)+E(total)=486.579 E(kin)=85.240 temperature=4.880 | | Etotal =497.146 grad(E)=0.622 E(BOND)=99.696 E(ANGL)=70.624 | | E(DIHE)=169.223 E(IMPR)=16.938 E(VDW )=157.086 E(ELEC)=343.137 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=17.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1903.255 E(kin)=8795.469 temperature=503.536 | | Etotal =-10698.723 grad(E)=35.009 E(BOND)=2780.163 E(ANGL)=2479.724 | | E(DIHE)=1900.319 E(IMPR)=211.334 E(VDW )=643.075 E(ELEC)=-18819.109 | | E(HARM)=0.000 E(CDIH)=22.368 E(NCS )=0.000 E(NOE )=83.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1899.537 E(kin)=8729.900 temperature=499.782 | | Etotal =-10629.437 grad(E)=35.333 E(BOND)=2771.633 E(ANGL)=2455.532 | | E(DIHE)=1896.533 E(IMPR)=209.553 E(VDW )=686.299 E(ELEC)=-18782.904 | | E(HARM)=0.000 E(CDIH)=20.237 E(NCS )=0.000 E(NOE )=113.679 | | 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)=24.503 E(kin)=41.959 temperature=2.402 | | Etotal =44.076 grad(E)=0.194 E(BOND)=61.396 E(ANGL)=32.997 | | E(DIHE)=9.516 E(IMPR)=7.344 E(VDW )=32.506 E(ELEC)=56.945 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=12.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1308.627 E(kin)=8756.247 temperature=501.291 | | Etotal =-10064.874 grad(E)=35.963 E(BOND)=2853.752 E(ANGL)=2455.996 | | E(DIHE)=2022.282 E(IMPR)=198.235 E(VDW )=698.792 E(ELEC)=-18416.524 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=102.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=511.095 E(kin)=81.210 temperature=4.649 | | Etotal =515.020 grad(E)=0.635 E(BOND)=100.905 E(ANGL)=66.564 | | E(DIHE)=164.905 E(IMPR)=16.582 E(VDW )=146.040 E(ELEC)=351.793 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=17.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2211.335 E(kin)=8760.668 temperature=501.544 | | Etotal =-10972.004 grad(E)=34.603 E(BOND)=2763.792 E(ANGL)=2415.104 | | E(DIHE)=1891.275 E(IMPR)=216.713 E(VDW )=699.847 E(ELEC)=-19084.064 | | E(HARM)=0.000 E(CDIH)=21.739 E(NCS )=0.000 E(NOE )=103.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2090.297 E(kin)=8771.124 temperature=502.142 | | Etotal =-10861.421 grad(E)=35.122 E(BOND)=2746.822 E(ANGL)=2412.407 | | E(DIHE)=1899.689 E(IMPR)=209.261 E(VDW )=759.529 E(ELEC)=-19012.338 | | E(HARM)=0.000 E(CDIH)=22.620 E(NCS )=0.000 E(NOE )=100.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.226 E(kin)=49.944 temperature=2.859 | | Etotal =86.349 grad(E)=0.280 E(BOND)=67.332 E(ANGL)=30.180 | | E(DIHE)=4.973 E(IMPR)=3.717 E(VDW )=49.318 E(ELEC)=85.562 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=9.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1406.335 E(kin)=8758.107 temperature=501.397 | | Etotal =-10164.442 grad(E)=35.858 E(BOND)=2840.386 E(ANGL)=2450.547 | | E(DIHE)=2006.958 E(IMPR)=199.613 E(VDW )=706.384 E(ELEC)=-18491.001 | | E(HARM)=0.000 E(CDIH)=20.282 E(NCS )=0.000 E(NOE )=102.388 | | 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 400 steps ----------------------- | E(kin)+E(total)=544.438 E(kin)=78.146 temperature=4.474 | | Etotal =549.926 grad(E)=0.663 E(BOND)=103.569 E(ANGL)=64.796 | | E(DIHE)=159.504 E(IMPR)=15.988 E(VDW )=139.174 E(ELEC)=384.748 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=16.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2134.862 E(kin)=8718.123 temperature=499.108 | | Etotal =-10852.985 grad(E)=35.274 E(BOND)=2822.533 E(ANGL)=2317.957 | | E(DIHE)=1901.372 E(IMPR)=196.037 E(VDW )=706.740 E(ELEC)=-18940.497 | | E(HARM)=0.000 E(CDIH)=25.853 E(NCS )=0.000 E(NOE )=117.020 | | 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)=-2105.904 E(kin)=8724.348 temperature=499.464 | | Etotal =-10830.252 grad(E)=35.221 E(BOND)=2743.477 E(ANGL)=2389.219 | | E(DIHE)=1905.910 E(IMPR)=208.760 E(VDW )=715.113 E(ELEC)=-18919.545 | | E(HARM)=0.000 E(CDIH)=19.728 E(NCS )=0.000 E(NOE )=107.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.645 E(kin)=52.527 temperature=3.007 | | Etotal =48.675 grad(E)=0.171 E(BOND)=65.452 E(ANGL)=57.609 | | E(DIHE)=6.297 E(IMPR)=10.065 E(VDW )=17.096 E(ELEC)=65.878 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=8.125 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1484.065 E(kin)=8754.356 temperature=501.182 | | Etotal =-10238.421 grad(E)=35.787 E(BOND)=2829.618 E(ANGL)=2443.733 | | E(DIHE)=1995.730 E(IMPR)=200.629 E(VDW )=707.354 E(ELEC)=-18538.617 | | E(HARM)=0.000 E(CDIH)=20.220 E(NCS )=0.000 E(NOE )=102.910 | | 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 450 steps ----------------------- | E(kin)+E(total)=558.551 E(kin)=76.468 temperature=4.378 | | Etotal =559.342 grad(E)=0.659 E(BOND)=104.586 E(ANGL)=66.875 | | E(DIHE)=153.713 E(IMPR)=15.708 E(VDW )=131.367 E(ELEC)=387.561 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=15.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2215.825 E(kin)=8812.279 temperature=504.498 | | Etotal =-11028.105 grad(E)=34.913 E(BOND)=2740.780 E(ANGL)=2355.974 | | E(DIHE)=1877.929 E(IMPR)=201.026 E(VDW )=624.695 E(ELEC)=-18976.357 | | E(HARM)=0.000 E(CDIH)=28.917 E(NCS )=0.000 E(NOE )=118.932 | | 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)=-2162.717 E(kin)=8745.295 temperature=500.664 | | Etotal =-10908.012 grad(E)=35.151 E(BOND)=2728.103 E(ANGL)=2377.190 | | E(DIHE)=1912.950 E(IMPR)=199.695 E(VDW )=601.987 E(ELEC)=-18854.672 | | E(HARM)=0.000 E(CDIH)=22.371 E(NCS )=0.000 E(NOE )=104.365 | | 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)=15.969 E(kin)=43.958 temperature=2.517 | | Etotal =49.559 grad(E)=0.252 E(BOND)=65.916 E(ANGL)=39.013 | | E(DIHE)=18.254 E(IMPR)=2.581 E(VDW )=52.418 E(ELEC)=58.472 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=14.507 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1551.930 E(kin)=8753.450 temperature=501.130 | | Etotal =-10305.380 grad(E)=35.723 E(BOND)=2819.467 E(ANGL)=2437.079 | | E(DIHE)=1987.452 E(IMPR)=200.536 E(VDW )=696.817 E(ELEC)=-18570.222 | | E(HARM)=0.000 E(CDIH)=20.435 E(NCS )=0.000 E(NOE )=103.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=567.678 E(kin)=73.914 temperature=4.232 | | Etotal =567.604 grad(E)=0.658 E(BOND)=105.860 E(ANGL)=67.645 | | E(DIHE)=148.037 E(IMPR)=14.927 E(VDW )=129.636 E(ELEC)=380.152 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=15.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2437.549 E(kin)=8754.960 temperature=501.217 | | Etotal =-11192.509 grad(E)=35.033 E(BOND)=2780.523 E(ANGL)=2339.603 | | E(DIHE)=1880.102 E(IMPR)=187.467 E(VDW )=627.875 E(ELEC)=-19149.762 | | E(HARM)=0.000 E(CDIH)=30.456 E(NCS )=0.000 E(NOE )=111.228 | | 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)=-2309.324 E(kin)=8760.119 temperature=501.512 | | Etotal =-11069.443 grad(E)=35.101 E(BOND)=2725.685 E(ANGL)=2381.974 | | E(DIHE)=1885.733 E(IMPR)=192.667 E(VDW )=633.648 E(ELEC)=-19026.657 | | E(HARM)=0.000 E(CDIH)=25.547 E(NCS )=0.000 E(NOE )=111.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.001 E(kin)=43.539 temperature=2.493 | | Etotal =72.730 grad(E)=0.226 E(BOND)=64.917 E(ANGL)=37.778 | | E(DIHE)=7.310 E(IMPR)=5.919 E(VDW )=14.638 E(ELEC)=63.242 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=10.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1620.784 E(kin)=8754.056 temperature=501.165 | | Etotal =-10374.841 grad(E)=35.667 E(BOND)=2810.941 E(ANGL)=2432.069 | | E(DIHE)=1978.205 E(IMPR)=199.821 E(VDW )=691.075 E(ELEC)=-18611.716 | | E(HARM)=0.000 E(CDIH)=20.900 E(NCS )=0.000 E(NOE )=103.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=583.607 E(kin)=71.712 temperature=4.105 | | Etotal =584.477 grad(E)=0.656 E(BOND)=106.290 E(ANGL)=67.383 | | E(DIHE)=144.161 E(IMPR)=14.521 E(VDW )=125.008 E(ELEC)=385.952 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=15.433 | | 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 644861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2360.749 E(kin)=8770.378 temperature=502.100 | | Etotal =-11131.127 grad(E)=34.931 E(BOND)=2781.647 E(ANGL)=2358.523 | | E(DIHE)=1884.594 E(IMPR)=196.396 E(VDW )=707.033 E(ELEC)=-19181.617 | | E(HARM)=0.000 E(CDIH)=20.912 E(NCS )=0.000 E(NOE )=101.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.343 E(kin)=8724.522 temperature=499.474 | | Etotal =-11130.865 grad(E)=35.032 E(BOND)=2723.879 E(ANGL)=2350.480 | | E(DIHE)=1881.500 E(IMPR)=195.652 E(VDW )=710.928 E(ELEC)=-19117.476 | | E(HARM)=0.000 E(CDIH)=22.226 E(NCS )=0.000 E(NOE )=101.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.870 E(kin)=38.832 temperature=2.223 | | Etotal =43.914 grad(E)=0.203 E(BOND)=63.437 E(ANGL)=41.196 | | E(DIHE)=11.504 E(IMPR)=5.982 E(VDW )=31.340 E(ELEC)=52.674 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=12.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1686.248 E(kin)=8751.595 temperature=501.024 | | Etotal =-10437.843 grad(E)=35.614 E(BOND)=2803.686 E(ANGL)=2425.270 | | E(DIHE)=1970.146 E(IMPR)=199.473 E(VDW )=692.729 E(ELEC)=-18653.863 | | E(HARM)=0.000 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=103.705 | | 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 600 steps ----------------------- | E(kin)+E(total)=599.501 E(kin)=70.045 temperature=4.010 | | Etotal =597.468 grad(E)=0.655 E(BOND)=106.162 E(ANGL)=69.369 | | E(DIHE)=140.627 E(IMPR)=14.057 E(VDW )=120.153 E(ELEC)=395.369 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=15.209 | | 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 654487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2404.651 E(kin)=8718.085 temperature=499.106 | | Etotal =-11122.736 grad(E)=35.153 E(BOND)=2806.471 E(ANGL)=2305.223 | | E(DIHE)=1897.578 E(IMPR)=199.393 E(VDW )=587.784 E(ELEC)=-19016.953 | | E(HARM)=0.000 E(CDIH)=23.374 E(NCS )=0.000 E(NOE )=74.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2434.873 E(kin)=8738.410 temperature=500.269 | | Etotal =-11173.283 grad(E)=34.994 E(BOND)=2721.461 E(ANGL)=2352.432 | | E(DIHE)=1882.972 E(IMPR)=197.265 E(VDW )=651.350 E(ELEC)=-19091.455 | | E(HARM)=0.000 E(CDIH)=19.384 E(NCS )=0.000 E(NOE )=93.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.272 E(kin)=43.772 temperature=2.506 | | Etotal =44.654 grad(E)=0.174 E(BOND)=54.853 E(ANGL)=33.541 | | E(DIHE)=8.249 E(IMPR)=3.371 E(VDW )=54.461 E(ELEC)=58.978 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=9.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1743.834 E(kin)=8750.581 temperature=500.966 | | Etotal =-10494.415 grad(E)=35.566 E(BOND)=2797.361 E(ANGL)=2419.667 | | E(DIHE)=1963.441 E(IMPR)=199.303 E(VDW )=689.546 E(ELEC)=-18687.524 | | E(HARM)=0.000 E(CDIH)=20.885 E(NCS )=0.000 E(NOE )=102.905 | | 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 650 steps ----------------------- | E(kin)+E(total)=609.607 E(kin)=68.474 temperature=3.920 | | Etotal =606.686 grad(E)=0.652 E(BOND)=105.428 E(ANGL)=70.037 | | E(DIHE)=137.112 E(IMPR)=13.551 E(VDW )=116.944 E(ELEC)=397.689 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=15.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2459.299 E(kin)=8800.876 temperature=503.846 | | Etotal =-11260.176 grad(E)=34.810 E(BOND)=2671.675 E(ANGL)=2382.145 | | E(DIHE)=1932.309 E(IMPR)=194.263 E(VDW )=555.409 E(ELEC)=-19106.824 | | E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=98.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.456 E(kin)=8741.559 temperature=500.450 | | Etotal =-11209.015 grad(E)=34.880 E(BOND)=2698.742 E(ANGL)=2387.280 | | E(DIHE)=1909.847 E(IMPR)=195.027 E(VDW )=543.493 E(ELEC)=-19057.137 | | E(HARM)=0.000 E(CDIH)=18.927 E(NCS )=0.000 E(NOE )=94.806 | | 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)=24.966 E(kin)=48.397 temperature=2.771 | | Etotal =48.407 grad(E)=0.312 E(BOND)=56.147 E(ANGL)=43.887 | | E(DIHE)=10.233 E(IMPR)=6.792 E(VDW )=21.833 E(ELEC)=51.823 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=12.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1795.521 E(kin)=8749.936 temperature=500.929 | | Etotal =-10545.458 grad(E)=35.517 E(BOND)=2790.317 E(ANGL)=2417.354 | | E(DIHE)=1959.613 E(IMPR)=198.998 E(VDW )=679.114 E(ELEC)=-18713.925 | | E(HARM)=0.000 E(CDIH)=20.746 E(NCS )=0.000 E(NOE )=102.327 | | 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 700 steps ----------------------- | E(kin)+E(total)=616.321 E(kin)=67.279 temperature=3.852 | | Etotal =613.037 grad(E)=0.658 E(BOND)=105.789 E(ANGL)=69.007 | | E(DIHE)=132.871 E(IMPR)=13.229 E(VDW )=118.945 E(ELEC)=395.111 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=15.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2521.969 E(kin)=8788.765 temperature=503.152 | | Etotal =-11310.734 grad(E)=34.669 E(BOND)=2580.177 E(ANGL)=2407.912 | | E(DIHE)=1881.068 E(IMPR)=187.793 E(VDW )=512.648 E(ELEC)=-19011.975 | | E(HARM)=0.000 E(CDIH)=31.255 E(NCS )=0.000 E(NOE )=100.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.241 E(kin)=8741.778 temperature=500.462 | | Etotal =-11260.019 grad(E)=34.848 E(BOND)=2697.392 E(ANGL)=2360.954 | | E(DIHE)=1906.120 E(IMPR)=195.080 E(VDW )=575.417 E(ELEC)=-19119.562 | | E(HARM)=0.000 E(CDIH)=22.409 E(NCS )=0.000 E(NOE )=102.170 | | 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)=20.085 E(kin)=39.804 temperature=2.279 | | Etotal =40.029 grad(E)=0.250 E(BOND)=71.297 E(ANGL)=38.901 | | E(DIHE)=13.910 E(IMPR)=5.111 E(VDW )=51.190 E(ELEC)=91.368 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=13.267 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1843.703 E(kin)=8749.392 temperature=500.898 | | Etotal =-10593.095 grad(E)=35.473 E(BOND)=2784.122 E(ANGL)=2413.594 | | E(DIHE)=1956.046 E(IMPR)=198.737 E(VDW )=672.201 E(ELEC)=-18740.967 | | E(HARM)=0.000 E(CDIH)=20.856 E(NCS )=0.000 E(NOE )=102.316 | | 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 750 steps ----------------------- | E(kin)+E(total)=622.137 E(kin)=65.837 temperature=3.769 | | Etotal =618.577 grad(E)=0.661 E(BOND)=106.402 E(ANGL)=68.871 | | E(DIHE)=129.108 E(IMPR)=12.886 E(VDW )=118.526 E(ELEC)=395.601 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=14.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2605.994 E(kin)=8732.711 temperature=499.943 | | Etotal =-11338.706 grad(E)=34.956 E(BOND)=2649.051 E(ANGL)=2415.980 | | E(DIHE)=1868.003 E(IMPR)=197.401 E(VDW )=479.055 E(ELEC)=-19093.835 | | E(HARM)=0.000 E(CDIH)=24.402 E(NCS )=0.000 E(NOE )=121.236 | | 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)=-2569.104 E(kin)=8744.274 temperature=500.605 | | Etotal =-11313.378 grad(E)=34.747 E(BOND)=2683.064 E(ANGL)=2378.957 | | E(DIHE)=1887.341 E(IMPR)=198.585 E(VDW )=490.779 E(ELEC)=-19068.744 | | E(HARM)=0.000 E(CDIH)=21.674 E(NCS )=0.000 E(NOE )=94.965 | | 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)=20.365 E(kin)=41.194 temperature=2.358 | | Etotal =45.817 grad(E)=0.260 E(BOND)=66.295 E(ANGL)=44.037 | | E(DIHE)=10.412 E(IMPR)=6.064 E(VDW )=19.896 E(ELEC)=55.104 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=10.860 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1889.040 E(kin)=8749.073 temperature=500.880 | | Etotal =-10638.113 grad(E)=35.427 E(BOND)=2777.806 E(ANGL)=2411.429 | | E(DIHE)=1951.752 E(IMPR)=198.727 E(VDW )=660.862 E(ELEC)=-18761.453 | | E(HARM)=0.000 E(CDIH)=20.908 E(NCS )=0.000 E(NOE )=101.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=627.473 E(kin)=64.584 temperature=3.697 | | Etotal =623.901 grad(E)=0.667 E(BOND)=107.177 E(ANGL)=68.105 | | E(DIHE)=126.136 E(IMPR)=12.568 E(VDW )=122.979 E(ELEC)=391.412 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=14.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2538.613 E(kin)=8813.304 temperature=504.557 | | Etotal =-11351.917 grad(E)=34.418 E(BOND)=2593.780 E(ANGL)=2391.400 | | E(DIHE)=1887.536 E(IMPR)=185.286 E(VDW )=647.518 E(ELEC)=-19182.391 | | E(HARM)=0.000 E(CDIH)=21.819 E(NCS )=0.000 E(NOE )=103.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2621.393 E(kin)=8725.295 temperature=499.519 | | Etotal =-11346.688 grad(E)=34.677 E(BOND)=2673.426 E(ANGL)=2356.573 | | E(DIHE)=1874.426 E(IMPR)=192.012 E(VDW )=554.619 E(ELEC)=-19120.077 | | E(HARM)=0.000 E(CDIH)=21.370 E(NCS )=0.000 E(NOE )=100.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.101 E(kin)=41.238 temperature=2.361 | | Etotal =69.109 grad(E)=0.160 E(BOND)=50.368 E(ANGL)=31.600 | | E(DIHE)=12.030 E(IMPR)=5.338 E(VDW )=44.045 E(ELEC)=60.209 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=9.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1932.120 E(kin)=8747.674 temperature=500.800 | | Etotal =-10679.794 grad(E)=35.383 E(BOND)=2771.666 E(ANGL)=2408.202 | | E(DIHE)=1947.204 E(IMPR)=198.332 E(VDW )=654.612 E(ELEC)=-18782.549 | | E(HARM)=0.000 E(CDIH)=20.935 E(NCS )=0.000 E(NOE )=101.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=632.784 E(kin)=63.695 temperature=3.647 | | Etotal =628.039 grad(E)=0.671 E(BOND)=107.534 E(ANGL)=67.756 | | E(DIHE)=123.750 E(IMPR)=12.363 E(VDW )=122.365 E(ELEC)=389.262 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=14.570 | | 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 683088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2623.838 E(kin)=8755.933 temperature=501.273 | | Etotal =-11379.772 grad(E)=34.571 E(BOND)=2558.442 E(ANGL)=2366.045 | | E(DIHE)=1860.060 E(IMPR)=198.955 E(VDW )=599.310 E(ELEC)=-19079.733 | | E(HARM)=0.000 E(CDIH)=31.438 E(NCS )=0.000 E(NOE )=85.711 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2606.304 E(kin)=8743.496 temperature=500.561 | | Etotal =-11349.800 grad(E)=34.742 E(BOND)=2673.644 E(ANGL)=2378.957 | | E(DIHE)=1863.499 E(IMPR)=199.461 E(VDW )=582.386 E(ELEC)=-19161.031 | | E(HARM)=0.000 E(CDIH)=20.102 E(NCS )=0.000 E(NOE )=93.180 | | 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)=41.944 E(kin)=49.464 temperature=2.832 | | Etotal =57.577 grad(E)=0.231 E(BOND)=60.763 E(ANGL)=33.879 | | E(DIHE)=6.868 E(IMPR)=10.240 E(VDW )=40.916 E(ELEC)=36.553 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=8.196 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1969.575 E(kin)=8747.442 temperature=500.786 | | Etotal =-10717.016 grad(E)=35.347 E(BOND)=2766.220 E(ANGL)=2406.578 | | E(DIHE)=1942.553 E(IMPR)=198.395 E(VDW )=650.600 E(ELEC)=-18803.576 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=101.325 | | 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 900 steps ----------------------- | E(kin)+E(total)=634.126 E(kin)=62.997 temperature=3.607 | | Etotal =629.491 grad(E)=0.671 E(BOND)=107.845 E(ANGL)=66.666 | | E(DIHE)=121.793 E(IMPR)=12.257 E(VDW )=120.449 E(ELEC)=388.198 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=14.426 | | 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 686469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2572.183 E(kin)=8764.039 temperature=501.737 | | Etotal =-11336.222 grad(E)=34.759 E(BOND)=2596.860 E(ANGL)=2354.085 | | E(DIHE)=1852.214 E(IMPR)=190.747 E(VDW )=464.031 E(ELEC)=-18911.587 | | E(HARM)=0.000 E(CDIH)=19.345 E(NCS )=0.000 E(NOE )=98.084 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2607.017 E(kin)=8728.081 temperature=499.678 | | Etotal =-11335.098 grad(E)=34.764 E(BOND)=2672.419 E(ANGL)=2344.306 | | E(DIHE)=1873.574 E(IMPR)=187.321 E(VDW )=536.518 E(ELEC)=-19067.995 | | E(HARM)=0.000 E(CDIH)=20.239 E(NCS )=0.000 E(NOE )=98.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.848 E(kin)=37.535 temperature=2.149 | | Etotal =40.654 grad(E)=0.168 E(BOND)=56.704 E(ANGL)=26.804 | | E(DIHE)=6.773 E(IMPR)=7.118 E(VDW )=45.322 E(ELEC)=77.801 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=7.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2003.124 E(kin)=8746.423 temperature=500.728 | | Etotal =-10749.547 grad(E)=35.317 E(BOND)=2761.283 E(ANGL)=2403.300 | | E(DIHE)=1938.923 E(IMPR)=197.812 E(VDW )=644.595 E(ELEC)=-18817.492 | | E(HARM)=0.000 E(CDIH)=20.854 E(NCS )=0.000 E(NOE )=101.178 | | 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 950 steps ----------------------- | E(kin)+E(total)=633.432 E(kin)=62.069 temperature=3.553 | | Etotal =628.123 grad(E)=0.667 E(BOND)=107.825 E(ANGL)=66.646 | | E(DIHE)=119.551 E(IMPR)=12.293 E(VDW )=120.422 E(ELEC)=382.846 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=14.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2560.249 E(kin)=8831.291 temperature=505.587 | | Etotal =-11391.539 grad(E)=34.860 E(BOND)=2655.114 E(ANGL)=2329.002 | | E(DIHE)=1856.629 E(IMPR)=205.813 E(VDW )=429.666 E(ELEC)=-18974.628 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=93.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2545.055 E(kin)=8734.752 temperature=500.060 | | Etotal =-11279.807 grad(E)=34.801 E(BOND)=2682.792 E(ANGL)=2362.243 | | E(DIHE)=1855.953 E(IMPR)=196.761 E(VDW )=489.944 E(ELEC)=-18983.517 | | E(HARM)=0.000 E(CDIH)=19.342 E(NCS )=0.000 E(NOE )=96.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.479 E(kin)=42.239 temperature=2.418 | | Etotal =43.240 grad(E)=0.183 E(BOND)=52.071 E(ANGL)=31.220 | | E(DIHE)=6.205 E(IMPR)=8.053 E(VDW )=26.498 E(ELEC)=34.213 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=8.162 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2030.221 E(kin)=8745.839 temperature=500.695 | | Etotal =-10776.060 grad(E)=35.291 E(BOND)=2757.358 E(ANGL)=2401.247 | | E(DIHE)=1934.774 E(IMPR)=197.760 E(VDW )=636.863 E(ELEC)=-18825.794 | | E(HARM)=0.000 E(CDIH)=20.779 E(NCS )=0.000 E(NOE )=100.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=628.602 E(kin)=61.283 temperature=3.508 | | Etotal =623.105 grad(E)=0.661 E(BOND)=107.113 E(ANGL)=65.942 | | E(DIHE)=117.927 E(IMPR)=12.119 E(VDW )=122.260 E(ELEC)=374.980 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=13.969 | | 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 690991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2689.863 E(kin)=8775.735 temperature=502.406 | | Etotal =-11465.598 grad(E)=34.325 E(BOND)=2659.840 E(ANGL)=2255.290 | | E(DIHE)=1912.308 E(IMPR)=184.946 E(VDW )=432.928 E(ELEC)=-19041.003 | | E(HARM)=0.000 E(CDIH)=15.907 E(NCS )=0.000 E(NOE )=114.187 | | 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)=-2672.360 E(kin)=8746.822 temperature=500.751 | | Etotal =-11419.182 grad(E)=34.698 E(BOND)=2671.734 E(ANGL)=2345.994 | | E(DIHE)=1870.487 E(IMPR)=198.861 E(VDW )=449.654 E(ELEC)=-19072.423 | | E(HARM)=0.000 E(CDIH)=18.531 E(NCS )=0.000 E(NOE )=97.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.138 E(kin)=44.719 temperature=2.560 | | Etotal =48.313 grad(E)=0.205 E(BOND)=51.818 E(ANGL)=46.340 | | E(DIHE)=16.961 E(IMPR)=4.632 E(VDW )=36.392 E(ELEC)=62.613 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=12.632 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2060.799 E(kin)=8745.886 temperature=500.697 | | Etotal =-10806.685 grad(E)=35.263 E(BOND)=2753.281 E(ANGL)=2398.616 | | E(DIHE)=1931.713 E(IMPR)=197.812 E(VDW )=627.948 E(ELEC)=-18837.538 | | E(HARM)=0.000 E(CDIH)=20.672 E(NCS )=0.000 E(NOE )=100.811 | | 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 1050 steps ----------------------- | E(kin)+E(total)=628.571 E(kin)=60.597 temperature=3.469 | | Etotal =623.410 grad(E)=0.659 E(BOND)=106.711 E(ANGL)=66.197 | | E(DIHE)=115.955 E(IMPR)=11.872 E(VDW )=126.049 E(ELEC)=369.945 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=13.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2591.859 E(kin)=8708.311 temperature=498.546 | | Etotal =-11300.170 grad(E)=34.966 E(BOND)=2686.314 E(ANGL)=2350.658 | | E(DIHE)=1862.003 E(IMPR)=206.473 E(VDW )=495.679 E(ELEC)=-19023.409 | | E(HARM)=0.000 E(CDIH)=18.190 E(NCS )=0.000 E(NOE )=103.921 | | 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)=-2624.000 E(kin)=8721.251 temperature=499.287 | | Etotal =-11345.252 grad(E)=34.707 E(BOND)=2683.986 E(ANGL)=2352.681 | | E(DIHE)=1891.606 E(IMPR)=192.945 E(VDW )=495.803 E(ELEC)=-19080.246 | | E(HARM)=0.000 E(CDIH)=19.197 E(NCS )=0.000 E(NOE )=98.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.118 E(kin)=39.037 temperature=2.235 | | Etotal =42.442 grad(E)=0.185 E(BOND)=41.750 E(ANGL)=44.589 | | E(DIHE)=16.089 E(IMPR)=9.384 E(VDW )=34.526 E(ELEC)=35.717 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=8.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2086.399 E(kin)=8744.766 temperature=500.633 | | Etotal =-10831.165 grad(E)=35.237 E(BOND)=2750.131 E(ANGL)=2396.528 | | E(DIHE)=1929.890 E(IMPR)=197.591 E(VDW )=621.942 E(ELEC)=-18848.570 | | E(HARM)=0.000 E(CDIH)=20.605 E(NCS )=0.000 E(NOE )=100.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=625.262 E(kin)=60.006 temperature=3.435 | | Etotal =619.388 grad(E)=0.655 E(BOND)=105.627 E(ANGL)=66.066 | | E(DIHE)=113.649 E(IMPR)=11.814 E(VDW )=126.404 E(ELEC)=365.038 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=13.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2559.618 E(kin)=8719.204 temperature=499.170 | | Etotal =-11278.822 grad(E)=34.788 E(BOND)=2637.233 E(ANGL)=2305.286 | | E(DIHE)=1872.398 E(IMPR)=175.487 E(VDW )=506.288 E(ELEC)=-18895.864 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=99.074 | | 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)=-2618.402 E(kin)=8729.999 temperature=499.788 | | Etotal =-11348.401 grad(E)=34.717 E(BOND)=2668.017 E(ANGL)=2375.050 | | E(DIHE)=1857.010 E(IMPR)=189.936 E(VDW )=454.009 E(ELEC)=-19004.034 | | E(HARM)=0.000 E(CDIH)=18.475 E(NCS )=0.000 E(NOE )=93.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.650 E(kin)=42.784 temperature=2.449 | | Etotal =58.398 grad(E)=0.227 E(BOND)=48.224 E(ANGL)=33.450 | | E(DIHE)=16.652 E(IMPR)=7.845 E(VDW )=38.826 E(ELEC)=54.780 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2109.529 E(kin)=8744.124 temperature=500.597 | | Etotal =-10853.654 grad(E)=35.215 E(BOND)=2746.561 E(ANGL)=2395.594 | | E(DIHE)=1926.721 E(IMPR)=197.258 E(VDW )=614.640 E(ELEC)=-18855.329 | | E(HARM)=0.000 E(CDIH)=20.512 E(NCS )=0.000 E(NOE )=100.389 | | 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 1150 steps ----------------------- | E(kin)+E(total)=621.120 E(kin)=59.437 temperature=3.403 | | Etotal =615.009 grad(E)=0.651 E(BOND)=105.136 E(ANGL)=65.137 | | E(DIHE)=112.194 E(IMPR)=11.773 E(VDW )=128.536 E(ELEC)=358.601 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=13.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2576.333 E(kin)=8734.521 temperature=500.047 | | Etotal =-11310.854 grad(E)=34.464 E(BOND)=2649.718 E(ANGL)=2355.984 | | E(DIHE)=1849.018 E(IMPR)=180.036 E(VDW )=418.673 E(ELEC)=-18872.801 | | E(HARM)=0.000 E(CDIH)=14.247 E(NCS )=0.000 E(NOE )=94.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2559.020 E(kin)=8734.915 temperature=500.069 | | Etotal =-11293.935 grad(E)=34.735 E(BOND)=2674.260 E(ANGL)=2384.507 | | E(DIHE)=1846.707 E(IMPR)=182.066 E(VDW )=477.511 E(ELEC)=-18975.600 | | E(HARM)=0.000 E(CDIH)=21.486 E(NCS )=0.000 E(NOE )=95.129 | | 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)=35.301 E(kin)=52.020 temperature=2.978 | | Etotal =57.392 grad(E)=0.152 E(BOND)=42.351 E(ANGL)=49.169 | | E(DIHE)=11.248 E(IMPR)=7.918 E(VDW )=46.296 E(ELEC)=49.513 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=5.445 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2128.258 E(kin)=8743.740 temperature=500.575 | | Etotal =-10871.999 grad(E)=35.195 E(BOND)=2743.549 E(ANGL)=2395.132 | | E(DIHE)=1923.387 E(IMPR)=196.625 E(VDW )=608.926 E(ELEC)=-18860.341 | | E(HARM)=0.000 E(CDIH)=20.553 E(NCS )=0.000 E(NOE )=100.170 | | 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 1200 steps ----------------------- | E(kin)+E(total)=614.683 E(kin)=59.176 temperature=3.388 | | Etotal =608.567 grad(E)=0.646 E(BOND)=104.290 E(ANGL)=64.589 | | E(DIHE)=111.013 E(IMPR)=12.028 E(VDW )=129.125 E(ELEC)=352.017 | | E(HARM)=0.000 E(CDIH)=5.438 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 | ------------------------------------------------------------------------------- NBONDS: found 692316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2439.499 E(kin)=8768.643 temperature=502.000 | | Etotal =-11208.142 grad(E)=34.414 E(BOND)=2668.592 E(ANGL)=2363.048 | | E(DIHE)=1875.833 E(IMPR)=173.574 E(VDW )=376.230 E(ELEC)=-18785.207 | | E(HARM)=0.000 E(CDIH)=30.283 E(NCS )=0.000 E(NOE )=89.506 | | 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)=-2482.158 E(kin)=8717.287 temperature=499.060 | | Etotal =-11199.444 grad(E)=34.835 E(BOND)=2687.303 E(ANGL)=2379.177 | | E(DIHE)=1860.294 E(IMPR)=179.625 E(VDW )=386.990 E(ELEC)=-18814.772 | | E(HARM)=0.000 E(CDIH)=20.677 E(NCS )=0.000 E(NOE )=101.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.272 E(kin)=48.801 temperature=2.794 | | Etotal =50.359 grad(E)=0.275 E(BOND)=43.493 E(ANGL)=48.712 | | E(DIHE)=9.908 E(IMPR)=5.922 E(VDW )=34.825 E(ELEC)=36.612 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=8.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2142.414 E(kin)=8742.682 temperature=500.514 | | Etotal =-10885.097 grad(E)=35.180 E(BOND)=2741.299 E(ANGL)=2394.494 | | E(DIHE)=1920.864 E(IMPR)=195.945 E(VDW )=600.049 E(ELEC)=-18858.518 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=100.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=606.278 E(kin)=59.024 temperature=3.379 | | Etotal =599.799 grad(E)=0.639 E(BOND)=103.143 E(ANGL)=64.105 | | E(DIHE)=109.488 E(IMPR)=12.304 E(VDW )=133.964 E(ELEC)=345.098 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=13.228 | | 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 691587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2485.012 E(kin)=8639.265 temperature=494.593 | | Etotal =-11124.277 grad(E)=35.083 E(BOND)=2782.476 E(ANGL)=2464.983 | | E(DIHE)=1831.581 E(IMPR)=190.169 E(VDW )=409.013 E(ELEC)=-18909.489 | | E(HARM)=0.000 E(CDIH)=22.061 E(NCS )=0.000 E(NOE )=84.930 | | 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)=-2440.976 E(kin)=8738.672 temperature=500.284 | | Etotal =-11179.649 grad(E)=34.798 E(BOND)=2681.946 E(ANGL)=2401.104 | | E(DIHE)=1840.736 E(IMPR)=188.061 E(VDW )=407.694 E(ELEC)=-18809.117 | | E(HARM)=0.000 E(CDIH)=17.211 E(NCS )=0.000 E(NOE )=92.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.597 E(kin)=53.269 temperature=3.050 | | Etotal =61.059 grad(E)=0.447 E(BOND)=61.044 E(ANGL)=45.566 | | E(DIHE)=12.519 E(IMPR)=5.927 E(VDW )=20.358 E(ELEC)=39.037 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=10.745 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2153.897 E(kin)=8742.528 temperature=500.505 | | Etotal =-10896.425 grad(E)=35.166 E(BOND)=2739.016 E(ANGL)=2394.748 | | E(DIHE)=1917.782 E(IMPR)=195.642 E(VDW )=592.651 E(ELEC)=-18856.618 | | E(HARM)=0.000 E(CDIH)=20.429 E(NCS )=0.000 E(NOE )=99.925 | | 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 1300 steps ----------------------- | E(kin)+E(total)=597.284 E(kin)=58.818 temperature=3.367 | | Etotal =590.994 grad(E)=0.637 E(BOND)=102.484 E(ANGL)=63.505 | | E(DIHE)=108.490 E(IMPR)=12.215 E(VDW )=136.530 E(ELEC)=338.617 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=13.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2484.640 E(kin)=8683.405 temperature=497.120 | | Etotal =-11168.045 grad(E)=35.399 E(BOND)=2786.880 E(ANGL)=2447.385 | | E(DIHE)=1824.516 E(IMPR)=178.568 E(VDW )=332.984 E(ELEC)=-18854.301 | | E(HARM)=0.000 E(CDIH)=18.928 E(NCS )=0.000 E(NOE )=96.996 | | 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)=-2481.404 E(kin)=8736.541 temperature=500.162 | | Etotal =-11217.945 grad(E)=34.771 E(BOND)=2685.638 E(ANGL)=2407.070 | | E(DIHE)=1853.022 E(IMPR)=187.552 E(VDW )=390.773 E(ELEC)=-18860.862 | | E(HARM)=0.000 E(CDIH)=18.777 E(NCS )=0.000 E(NOE )=100.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.546 E(kin)=58.376 temperature=3.342 | | Etotal =64.572 grad(E)=0.527 E(BOND)=46.851 E(ANGL)=56.554 | | E(DIHE)=11.141 E(IMPR)=6.555 E(VDW )=44.262 E(ELEC)=49.555 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2166.027 E(kin)=8742.306 temperature=500.492 | | Etotal =-10908.334 grad(E)=35.151 E(BOND)=2737.039 E(ANGL)=2395.205 | | E(DIHE)=1915.383 E(IMPR)=195.342 E(VDW )=585.174 E(ELEC)=-18856.775 | | E(HARM)=0.000 E(CDIH)=20.368 E(NCS )=0.000 E(NOE )=99.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=589.377 E(kin)=58.812 temperature=3.367 | | Etotal =583.249 grad(E)=0.637 E(BOND)=101.474 E(ANGL)=63.304 | | E(DIHE)=107.184 E(IMPR)=12.149 E(VDW )=139.557 E(ELEC)=332.425 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=13.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2394.425 E(kin)=8707.024 temperature=498.473 | | Etotal =-11101.449 grad(E)=35.645 E(BOND)=2767.721 E(ANGL)=2461.088 | | E(DIHE)=1844.899 E(IMPR)=177.931 E(VDW )=294.265 E(ELEC)=-18761.928 | | E(HARM)=0.000 E(CDIH)=19.232 E(NCS )=0.000 E(NOE )=95.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2439.132 E(kin)=8725.185 temperature=499.512 | | Etotal =-11164.317 grad(E)=34.859 E(BOND)=2683.258 E(ANGL)=2395.649 | | E(DIHE)=1842.408 E(IMPR)=182.108 E(VDW )=319.159 E(ELEC)=-18705.180 | | E(HARM)=0.000 E(CDIH)=18.149 E(NCS )=0.000 E(NOE )=100.131 | | 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)=35.574 E(kin)=63.666 temperature=3.645 | | Etotal =76.489 grad(E)=0.580 E(BOND)=45.119 E(ANGL)=58.532 | | E(DIHE)=8.066 E(IMPR)=2.466 E(VDW )=58.616 E(ELEC)=85.458 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=10.492 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2175.781 E(kin)=8741.695 temperature=500.457 | | Etotal =-10917.476 grad(E)=35.141 E(BOND)=2735.118 E(ANGL)=2395.221 | | E(DIHE)=1912.777 E(IMPR)=194.869 E(VDW )=575.673 E(ELEC)=-18851.361 | | E(HARM)=0.000 E(CDIH)=20.288 E(NCS )=0.000 E(NOE )=99.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=581.011 E(kin)=59.078 temperature=3.382 | | Etotal =574.887 grad(E)=0.638 E(BOND)=100.506 E(ANGL)=63.140 | | E(DIHE)=106.131 E(IMPR)=12.189 E(VDW )=146.083 E(ELEC)=328.042 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=12.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2736.447 E(kin)=8712.157 temperature=498.766 | | Etotal =-11448.604 grad(E)=34.530 E(BOND)=2645.679 E(ANGL)=2383.145 | | E(DIHE)=1827.360 E(IMPR)=180.247 E(VDW )=403.038 E(ELEC)=-18995.284 | | E(HARM)=0.000 E(CDIH)=16.731 E(NCS )=0.000 E(NOE )=90.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2574.899 E(kin)=8773.242 temperature=502.264 | | Etotal =-11348.141 grad(E)=34.747 E(BOND)=2672.607 E(ANGL)=2357.678 | | E(DIHE)=1839.737 E(IMPR)=176.949 E(VDW )=271.613 E(ELEC)=-18784.638 | | E(HARM)=0.000 E(CDIH)=20.014 E(NCS )=0.000 E(NOE )=97.899 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.054 E(kin)=70.128 temperature=4.015 | | Etotal =117.202 grad(E)=0.569 E(BOND)=53.056 E(ANGL)=49.549 | | E(DIHE)=14.826 E(IMPR)=4.706 E(VDW )=44.587 E(ELEC)=116.460 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=9.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2189.544 E(kin)=8742.783 temperature=500.520 | | Etotal =-10932.326 grad(E)=35.127 E(BOND)=2732.963 E(ANGL)=2393.926 | | E(DIHE)=1910.258 E(IMPR)=194.252 E(VDW )=565.188 E(ELEC)=-18849.060 | | E(HARM)=0.000 E(CDIH)=20.279 E(NCS )=0.000 E(NOE )=99.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=575.796 E(kin)=59.771 temperature=3.422 | | Etotal =570.743 grad(E)=0.640 E(BOND)=99.902 E(ANGL)=63.093 | | E(DIHE)=105.169 E(IMPR)=12.446 E(VDW )=154.114 E(ELEC)=323.291 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=12.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2703.746 E(kin)=8776.414 temperature=502.445 | | Etotal =-11480.160 grad(E)=33.978 E(BOND)=2559.830 E(ANGL)=2384.486 | | E(DIHE)=1817.251 E(IMPR)=180.986 E(VDW )=414.744 E(ELEC)=-18958.488 | | E(HARM)=0.000 E(CDIH)=20.125 E(NCS )=0.000 E(NOE )=100.905 | | 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)=-2655.134 E(kin)=8729.139 temperature=499.739 | | Etotal =-11384.273 grad(E)=34.697 E(BOND)=2671.573 E(ANGL)=2408.645 | | E(DIHE)=1826.769 E(IMPR)=181.924 E(VDW )=426.989 E(ELEC)=-19019.603 | | E(HARM)=0.000 E(CDIH)=19.650 E(NCS )=0.000 E(NOE )=99.780 | | 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)=43.347 E(kin)=73.878 temperature=4.229 | | Etotal =80.009 grad(E)=0.468 E(BOND)=56.188 E(ANGL)=49.640 | | E(DIHE)=8.027 E(IMPR)=6.162 E(VDW )=60.340 E(ELEC)=63.092 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=9.849 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2205.063 E(kin)=8742.328 temperature=500.494 | | Etotal =-10947.391 grad(E)=35.113 E(BOND)=2730.916 E(ANGL)=2394.417 | | E(DIHE)=1907.475 E(IMPR)=193.841 E(VDW )=560.582 E(ELEC)=-18854.745 | | E(HARM)=0.000 E(CDIH)=20.258 E(NCS )=0.000 E(NOE )=99.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=572.309 E(kin)=60.344 temperature=3.455 | | Etotal =567.172 grad(E)=0.639 E(BOND)=99.370 E(ANGL)=62.747 | | E(DIHE)=104.492 E(IMPR)=12.486 E(VDW )=153.935 E(ELEC)=319.535 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=12.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2521.626 E(kin)=8748.469 temperature=500.845 | | Etotal =-11270.096 grad(E)=34.774 E(BOND)=2722.916 E(ANGL)=2329.796 | | E(DIHE)=1877.443 E(IMPR)=184.162 E(VDW )=408.342 E(ELEC)=-18891.048 | | E(HARM)=0.000 E(CDIH)=18.844 E(NCS )=0.000 E(NOE )=79.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.821 E(kin)=8713.357 temperature=498.835 | | Etotal =-11285.178 grad(E)=34.867 E(BOND)=2687.011 E(ANGL)=2380.263 | | E(DIHE)=1842.645 E(IMPR)=182.475 E(VDW )=405.723 E(ELEC)=-18905.924 | | E(HARM)=0.000 E(CDIH)=20.766 E(NCS )=0.000 E(NOE )=101.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.026 E(kin)=54.481 temperature=3.119 | | Etotal =54.941 grad(E)=0.346 E(BOND)=51.785 E(ANGL)=52.311 | | E(DIHE)=17.254 E(IMPR)=4.871 E(VDW )=17.708 E(ELEC)=39.838 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=10.404 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2216.894 E(kin)=8741.393 temperature=500.440 | | Etotal =-10958.288 grad(E)=35.105 E(BOND)=2729.500 E(ANGL)=2393.960 | | E(DIHE)=1905.384 E(IMPR)=193.474 E(VDW )=555.586 E(ELEC)=-18856.396 | | E(HARM)=0.000 E(CDIH)=20.274 E(NCS )=0.000 E(NOE )=99.929 | | 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 1550 steps ----------------------- | E(kin)+E(total)=566.772 E(kin)=60.382 temperature=3.457 | | Etotal =561.219 grad(E)=0.633 E(BOND)=98.501 E(ANGL)=62.488 | | E(DIHE)=103.476 E(IMPR)=12.477 E(VDW )=153.917 E(ELEC)=314.551 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=12.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2685.474 E(kin)=8710.287 temperature=498.659 | | Etotal =-11395.761 grad(E)=34.762 E(BOND)=2701.636 E(ANGL)=2305.074 | | E(DIHE)=1861.931 E(IMPR)=189.691 E(VDW )=307.964 E(ELEC)=-18866.140 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=87.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.455 E(kin)=8753.179 temperature=501.115 | | Etotal =-11333.634 grad(E)=34.838 E(BOND)=2684.267 E(ANGL)=2334.652 | | E(DIHE)=1879.660 E(IMPR)=184.212 E(VDW )=341.779 E(ELEC)=-18868.764 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=91.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.980 E(kin)=39.418 temperature=2.257 | | Etotal =65.766 grad(E)=0.230 E(BOND)=40.518 E(ANGL)=34.493 | | E(DIHE)=9.263 E(IMPR)=9.357 E(VDW )=48.443 E(ELEC)=25.034 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=6.906 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2228.255 E(kin)=8741.762 temperature=500.461 | | Etotal =-10970.017 grad(E)=35.096 E(BOND)=2728.087 E(ANGL)=2392.107 | | E(DIHE)=1904.580 E(IMPR)=193.185 E(VDW )=548.905 E(ELEC)=-18856.782 | | E(HARM)=0.000 E(CDIH)=20.222 E(NCS )=0.000 E(NOE )=99.681 | | 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 1600 steps ----------------------- | E(kin)+E(total)=561.480 E(kin)=59.873 temperature=3.428 | | Etotal =556.349 grad(E)=0.627 E(BOND)=97.532 E(ANGL)=62.661 | | E(DIHE)=101.957 E(IMPR)=12.496 E(VDW )=156.229 E(ELEC)=309.636 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=12.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2653.848 E(kin)=8714.181 temperature=498.882 | | Etotal =-11368.029 grad(E)=34.450 E(BOND)=2668.078 E(ANGL)=2392.707 | | E(DIHE)=1855.819 E(IMPR)=208.734 E(VDW )=409.355 E(ELEC)=-19022.874 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=101.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2659.722 E(kin)=8728.622 temperature=499.709 | | Etotal =-11388.343 grad(E)=34.781 E(BOND)=2681.316 E(ANGL)=2358.946 | | E(DIHE)=1848.874 E(IMPR)=193.646 E(VDW )=371.113 E(ELEC)=-18959.260 | | E(HARM)=0.000 E(CDIH)=21.032 E(NCS )=0.000 E(NOE )=95.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.282 E(kin)=40.209 temperature=2.302 | | Etotal =40.979 grad(E)=0.252 E(BOND)=42.888 E(ANGL)=26.886 | | E(DIHE)=9.060 E(IMPR)=9.274 E(VDW )=46.002 E(ELEC)=62.891 | | E(HARM)=0.000 E(CDIH)=4.471 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2241.330 E(kin)=8741.364 temperature=500.438 | | Etotal =-10982.694 grad(E)=35.087 E(BOND)=2726.669 E(ANGL)=2391.102 | | E(DIHE)=1902.892 E(IMPR)=193.199 E(VDW )=543.517 E(ELEC)=-18859.888 | | E(HARM)=0.000 E(CDIH)=20.246 E(NCS )=0.000 E(NOE )=99.569 | | 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 1650 steps ----------------------- | E(kin)+E(total)=557.838 E(kin)=59.415 temperature=3.402 | | Etotal =552.574 grad(E)=0.621 E(BOND)=96.666 E(ANGL)=62.142 | | E(DIHE)=100.866 E(IMPR)=12.411 E(VDW )=157.037 E(ELEC)=305.610 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=12.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2605.099 E(kin)=8669.890 temperature=496.347 | | Etotal =-11274.989 grad(E)=34.863 E(BOND)=2746.831 E(ANGL)=2381.065 | | E(DIHE)=1858.058 E(IMPR)=180.336 E(VDW )=422.236 E(ELEC)=-18986.302 | | E(HARM)=0.000 E(CDIH)=19.431 E(NCS )=0.000 E(NOE )=103.357 | | 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)=-2601.007 E(kin)=8728.000 temperature=499.673 | | Etotal =-11329.007 grad(E)=34.773 E(BOND)=2695.591 E(ANGL)=2398.372 | | E(DIHE)=1850.405 E(IMPR)=189.823 E(VDW )=464.652 E(ELEC)=-19049.086 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=100.799 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.520 E(kin)=51.777 temperature=2.964 | | Etotal =58.821 grad(E)=0.222 E(BOND)=47.045 E(ANGL)=36.807 | | E(DIHE)=7.400 E(IMPR)=8.256 E(VDW )=37.362 E(ELEC)=47.311 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=4.967 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2251.909 E(kin)=8740.970 temperature=500.416 | | Etotal =-10992.879 grad(E)=35.078 E(BOND)=2725.755 E(ANGL)=2391.316 | | E(DIHE)=1901.348 E(IMPR)=193.099 E(VDW )=541.198 E(ELEC)=-18865.452 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=99.605 | | 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 1700 steps ----------------------- | E(kin)+E(total)=552.962 E(kin)=59.248 temperature=3.392 | | Etotal =547.616 grad(E)=0.615 E(BOND)=95.719 E(ANGL)=61.558 | | E(DIHE)=99.775 E(IMPR)=12.322 E(VDW )=155.416 E(ELEC)=302.883 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=12.368 | | 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 693886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2428.985 E(kin)=8698.959 temperature=498.011 | | Etotal =-11127.944 grad(E)=35.029 E(BOND)=2694.723 E(ANGL)=2413.664 | | E(DIHE)=1842.909 E(IMPR)=198.372 E(VDW )=456.230 E(ELEC)=-18854.575 | | E(HARM)=0.000 E(CDIH)=18.421 E(NCS )=0.000 E(NOE )=102.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2578.431 E(kin)=8712.254 temperature=498.772 | | Etotal =-11290.685 grad(E)=34.816 E(BOND)=2697.251 E(ANGL)=2381.849 | | E(DIHE)=1845.142 E(IMPR)=194.939 E(VDW )=420.194 E(ELEC)=-18951.010 | | E(HARM)=0.000 E(CDIH)=18.994 E(NCS )=0.000 E(NOE )=101.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.245 E(kin)=50.191 temperature=2.873 | | Etotal =93.160 grad(E)=0.203 E(BOND)=41.558 E(ANGL)=32.769 | | E(DIHE)=7.855 E(IMPR)=4.599 E(VDW )=26.506 E(ELEC)=48.584 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=17.217 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2261.238 E(kin)=8740.150 temperature=500.369 | | Etotal =-11001.388 grad(E)=35.070 E(BOND)=2724.941 E(ANGL)=2391.045 | | E(DIHE)=1899.743 E(IMPR)=193.152 E(VDW )=537.740 E(ELEC)=-18867.897 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=99.672 | | 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 1750 steps ----------------------- | E(kin)+E(total)=547.808 E(kin)=59.202 temperature=3.389 | | Etotal =542.240 grad(E)=0.609 E(BOND)=94.722 E(ANGL)=60.945 | | E(DIHE)=98.793 E(IMPR)=12.173 E(VDW )=154.565 E(ELEC)=298.978 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=12.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2615.546 E(kin)=8644.820 temperature=494.911 | | Etotal =-11260.366 grad(E)=34.936 E(BOND)=2617.089 E(ANGL)=2463.312 | | E(DIHE)=1808.229 E(IMPR)=198.520 E(VDW )=456.698 E(ELEC)=-18911.634 | | E(HARM)=0.000 E(CDIH)=17.599 E(NCS )=0.000 E(NOE )=89.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2530.915 E(kin)=8756.212 temperature=501.289 | | Etotal =-11287.128 grad(E)=34.864 E(BOND)=2684.534 E(ANGL)=2385.162 | | E(DIHE)=1814.735 E(IMPR)=195.715 E(VDW )=431.756 E(ELEC)=-18912.029 | | E(HARM)=0.000 E(CDIH)=19.542 E(NCS )=0.000 E(NOE )=93.457 | | 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)=88.113 E(kin)=56.116 temperature=3.213 | | Etotal =96.111 grad(E)=0.279 E(BOND)=51.603 E(ANGL)=46.736 | | E(DIHE)=13.138 E(IMPR)=8.430 E(VDW )=18.771 E(ELEC)=54.719 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=9.042 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2268.729 E(kin)=8740.596 temperature=500.395 | | Etotal =-11009.325 grad(E)=35.065 E(BOND)=2723.818 E(ANGL)=2390.882 | | E(DIHE)=1897.381 E(IMPR)=193.223 E(VDW )=534.796 E(ELEC)=-18869.123 | | E(HARM)=0.000 E(CDIH)=20.197 E(NCS )=0.000 E(NOE )=99.500 | | 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 1800 steps ----------------------- | E(kin)+E(total)=542.160 E(kin)=59.177 temperature=3.388 | | Etotal =536.953 grad(E)=0.603 E(BOND)=94.027 E(ANGL)=60.603 | | E(DIHE)=98.432 E(IMPR)=12.092 E(VDW )=153.427 E(ELEC)=295.026 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=12.497 | | 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 695061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2618.299 E(kin)=8732.406 temperature=499.926 | | Etotal =-11350.705 grad(E)=34.686 E(BOND)=2583.345 E(ANGL)=2369.992 | | E(DIHE)=1842.298 E(IMPR)=179.658 E(VDW )=440.202 E(ELEC)=-18884.411 | | E(HARM)=0.000 E(CDIH)=23.289 E(NCS )=0.000 E(NOE )=94.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2640.350 E(kin)=8735.502 temperature=500.103 | | Etotal =-11375.852 grad(E)=34.712 E(BOND)=2668.060 E(ANGL)=2379.674 | | E(DIHE)=1821.494 E(IMPR)=190.327 E(VDW )=439.527 E(ELEC)=-18988.956 | | E(HARM)=0.000 E(CDIH)=19.275 E(NCS )=0.000 E(NOE )=94.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.262 E(kin)=45.809 temperature=2.623 | | Etotal =45.812 grad(E)=0.194 E(BOND)=43.426 E(ANGL)=34.299 | | E(DIHE)=16.903 E(IMPR)=5.724 E(VDW )=11.977 E(ELEC)=42.586 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=9.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2278.773 E(kin)=8740.459 temperature=500.387 | | Etotal =-11019.231 grad(E)=35.055 E(BOND)=2722.311 E(ANGL)=2390.579 | | E(DIHE)=1895.330 E(IMPR)=193.145 E(VDW )=532.221 E(ELEC)=-18872.361 | | E(HARM)=0.000 E(CDIH)=20.172 E(NCS )=0.000 E(NOE )=99.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=538.180 E(kin)=58.862 temperature=3.370 | | Etotal =533.025 grad(E)=0.598 E(BOND)=93.460 E(ANGL)=60.071 | | E(DIHE)=97.909 E(IMPR)=11.974 E(VDW )=152.139 E(ELEC)=291.744 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=12.459 | | 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 695113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2598.722 E(kin)=8727.686 temperature=499.655 | | Etotal =-11326.409 grad(E)=34.885 E(BOND)=2648.373 E(ANGL)=2413.704 | | E(DIHE)=1848.071 E(IMPR)=197.531 E(VDW )=369.463 E(ELEC)=-18905.300 | | E(HARM)=0.000 E(CDIH)=21.811 E(NCS )=0.000 E(NOE )=79.938 | | 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)=-2596.624 E(kin)=8732.597 temperature=499.937 | | Etotal =-11329.221 grad(E)=34.733 E(BOND)=2670.207 E(ANGL)=2380.617 | | E(DIHE)=1836.995 E(IMPR)=189.169 E(VDW )=426.263 E(ELEC)=-18944.026 | | E(HARM)=0.000 E(CDIH)=18.719 E(NCS )=0.000 E(NOE )=92.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.555 E(kin)=41.196 temperature=2.358 | | Etotal =42.438 grad(E)=0.183 E(BOND)=44.305 E(ANGL)=43.766 | | E(DIHE)=6.359 E(IMPR)=7.890 E(VDW )=39.428 E(ELEC)=33.940 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=9.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2287.137 E(kin)=8740.252 temperature=500.375 | | Etotal =-11027.389 grad(E)=35.047 E(BOND)=2720.940 E(ANGL)=2390.317 | | E(DIHE)=1893.795 E(IMPR)=193.040 E(VDW )=529.433 E(ELEC)=-18874.247 | | E(HARM)=0.000 E(CDIH)=20.134 E(NCS )=0.000 E(NOE )=99.199 | | 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 1900 steps ----------------------- | E(kin)+E(total)=533.493 E(kin)=58.479 temperature=3.348 | | Etotal =528.345 grad(E)=0.593 E(BOND)=92.877 E(ANGL)=59.721 | | E(DIHE)=97.068 E(IMPR)=11.902 E(VDW )=151.214 E(ELEC)=288.161 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=12.437 | | 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 693614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2445.604 E(kin)=8706.616 temperature=498.449 | | Etotal =-11152.220 grad(E)=35.320 E(BOND)=2655.949 E(ANGL)=2458.700 | | E(DIHE)=1863.304 E(IMPR)=186.561 E(VDW )=373.789 E(ELEC)=-18792.205 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=82.389 | | 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)=-2558.733 E(kin)=8715.584 temperature=498.963 | | Etotal =-11274.317 grad(E)=34.708 E(BOND)=2667.795 E(ANGL)=2438.269 | | E(DIHE)=1858.097 E(IMPR)=192.319 E(VDW )=345.732 E(ELEC)=-18881.336 | | E(HARM)=0.000 E(CDIH)=17.447 E(NCS )=0.000 E(NOE )=87.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.982 E(kin)=44.713 temperature=2.560 | | Etotal =83.189 grad(E)=0.289 E(BOND)=55.352 E(ANGL)=32.302 | | E(DIHE)=14.234 E(IMPR)=6.215 E(VDW )=23.942 E(ELEC)=50.271 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=6.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2294.101 E(kin)=8739.619 temperature=500.339 | | Etotal =-11033.721 grad(E)=35.038 E(BOND)=2719.578 E(ANGL)=2391.546 | | E(DIHE)=1892.880 E(IMPR)=193.022 E(VDW )=524.723 E(ELEC)=-18874.429 | | E(HARM)=0.000 E(CDIH)=20.065 E(NCS )=0.000 E(NOE )=98.896 | | 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 1950 steps ----------------------- | E(kin)+E(total)=528.452 E(kin)=58.297 temperature=3.337 | | Etotal =523.155 grad(E)=0.590 E(BOND)=92.489 E(ANGL)=59.660 | | E(DIHE)=96.008 E(IMPR)=11.791 E(VDW )=152.109 E(ELEC)=284.559 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=12.460 | | 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 691870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2651.663 E(kin)=8753.002 temperature=501.105 | | Etotal =-11404.665 grad(E)=35.095 E(BOND)=2685.997 E(ANGL)=2361.031 | | E(DIHE)=1843.073 E(IMPR)=188.575 E(VDW )=371.255 E(ELEC)=-18962.179 | | E(HARM)=0.000 E(CDIH)=15.771 E(NCS )=0.000 E(NOE )=91.813 | | 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)=-2554.676 E(kin)=8760.526 temperature=501.536 | | Etotal =-11315.202 grad(E)=34.798 E(BOND)=2682.450 E(ANGL)=2385.113 | | E(DIHE)=1855.380 E(IMPR)=181.740 E(VDW )=341.195 E(ELEC)=-18877.408 | | E(HARM)=0.000 E(CDIH)=18.946 E(NCS )=0.000 E(NOE )=97.382 | | 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)=56.796 E(kin)=45.192 temperature=2.587 | | Etotal =71.100 grad(E)=0.192 E(BOND)=44.004 E(ANGL)=36.247 | | E(DIHE)=13.293 E(IMPR)=3.855 E(VDW )=22.186 E(ELEC)=50.720 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=11.270 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2300.616 E(kin)=8740.142 temperature=500.369 | | Etotal =-11040.758 grad(E)=35.032 E(BOND)=2718.649 E(ANGL)=2391.385 | | E(DIHE)=1891.942 E(IMPR)=192.740 E(VDW )=520.135 E(ELEC)=-18874.504 | | E(HARM)=0.000 E(CDIH)=20.037 E(NCS )=0.000 E(NOE )=98.858 | | 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 2000 steps ----------------------- | E(kin)+E(total)=523.465 E(kin)=58.097 temperature=3.326 | | Etotal =518.562 grad(E)=0.585 E(BOND)=91.773 E(ANGL)=59.196 | | E(DIHE)=95.004 E(IMPR)=11.791 E(VDW )=152.945 E(ELEC)=281.094 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=12.434 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.07134 -0.05260 0.00665 ang. mom. [amu A/ps] : 373041.35016 168500.51919 -73335.33007 kin. ener. [Kcal/mol] : 2.76594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/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 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 690593 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)=-1425.952 E(kin)=8660.477 temperature=495.808 | | Etotal =-10086.429 grad(E)=34.618 E(BOND)=2637.605 E(ANGL)=2423.514 | | E(DIHE)=3071.788 E(IMPR)=264.005 E(VDW )=371.255 E(ELEC)=-18962.179 | | E(HARM)=0.000 E(CDIH)=15.771 E(NCS )=0.000 E(NOE )=91.813 | | 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 690574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1399.102 E(kin)=8770.238 temperature=502.092 | | Etotal =-10169.340 grad(E)=35.287 E(BOND)=2739.151 E(ANGL)=2403.652 | | E(DIHE)=2924.695 E(IMPR)=233.421 E(VDW )=454.238 E(ELEC)=-19058.178 | | E(HARM)=0.000 E(CDIH)=25.530 E(NCS )=0.000 E(NOE )=108.150 | | 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)=-1345.120 E(kin)=8733.933 temperature=500.013 | | Etotal =-10079.053 grad(E)=35.445 E(BOND)=2741.292 E(ANGL)=2456.264 | | E(DIHE)=2974.528 E(IMPR)=238.851 E(VDW )=379.336 E(ELEC)=-18992.241 | | E(HARM)=0.000 E(CDIH)=23.579 E(NCS )=0.000 E(NOE )=99.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.849 E(kin)=66.826 temperature=3.826 | | Etotal =81.671 grad(E)=0.378 E(BOND)=45.195 E(ANGL)=55.647 | | E(DIHE)=34.588 E(IMPR)=6.344 E(VDW )=38.520 E(ELEC)=39.318 | | E(HARM)=0.000 E(CDIH)=5.682 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 | ------------------------------------------------------------------------------- NBONDS: found 691611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1362.865 E(kin)=8689.618 temperature=497.476 | | Etotal =-10052.483 grad(E)=35.700 E(BOND)=2707.469 E(ANGL)=2520.110 | | E(DIHE)=2937.955 E(IMPR)=231.103 E(VDW )=398.689 E(ELEC)=-18968.530 | | E(HARM)=0.000 E(CDIH)=16.590 E(NCS )=0.000 E(NOE )=104.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1376.805 E(kin)=8729.059 temperature=499.734 | | Etotal =-10105.864 grad(E)=35.431 E(BOND)=2736.339 E(ANGL)=2448.124 | | E(DIHE)=2928.788 E(IMPR)=232.402 E(VDW )=439.229 E(ELEC)=-19008.519 | | E(HARM)=0.000 E(CDIH)=21.870 E(NCS )=0.000 E(NOE )=95.903 | | 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)=19.480 E(kin)=43.323 temperature=2.480 | | Etotal =47.615 grad(E)=0.295 E(BOND)=35.502 E(ANGL)=41.806 | | E(DIHE)=10.071 E(IMPR)=6.397 E(VDW )=32.506 E(ELEC)=55.839 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=9.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1360.963 E(kin)=8731.496 temperature=499.874 | | Etotal =-10092.459 grad(E)=35.438 E(BOND)=2738.815 E(ANGL)=2452.194 | | E(DIHE)=2951.658 E(IMPR)=235.626 E(VDW )=409.283 E(ELEC)=-19000.380 | | E(HARM)=0.000 E(CDIH)=22.724 E(NCS )=0.000 E(NOE )=97.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=41.636 E(kin)=56.367 temperature=3.227 | | Etotal =68.179 grad(E)=0.339 E(BOND)=40.714 E(ANGL)=49.383 | | E(DIHE)=34.233 E(IMPR)=7.140 E(VDW )=46.552 E(ELEC)=48.972 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1379.170 E(kin)=8722.776 temperature=499.374 | | Etotal =-10101.946 grad(E)=35.524 E(BOND)=2742.571 E(ANGL)=2474.979 | | E(DIHE)=2914.998 E(IMPR)=226.497 E(VDW )=312.220 E(ELEC)=-18885.978 | | E(HARM)=0.000 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=101.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1422.664 E(kin)=8736.397 temperature=500.154 | | Etotal =-10159.061 grad(E)=35.363 E(BOND)=2727.969 E(ANGL)=2424.310 | | E(DIHE)=2914.742 E(IMPR)=227.999 E(VDW )=356.054 E(ELEC)=-18935.438 | | E(HARM)=0.000 E(CDIH)=20.466 E(NCS )=0.000 E(NOE )=104.836 | | 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)=31.600 E(kin)=48.613 temperature=2.783 | | Etotal =52.032 grad(E)=0.218 E(BOND)=41.028 E(ANGL)=46.476 | | E(DIHE)=14.981 E(IMPR)=3.451 E(VDW )=15.603 E(ELEC)=44.952 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=10.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1381.530 E(kin)=8733.129 temperature=499.967 | | Etotal =-10114.659 grad(E)=35.413 E(BOND)=2735.200 E(ANGL)=2442.900 | | E(DIHE)=2939.353 E(IMPR)=233.084 E(VDW )=391.540 E(ELEC)=-18978.732 | | E(HARM)=0.000 E(CDIH)=21.972 E(NCS )=0.000 E(NOE )=100.025 | | 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 150 steps ----------------------- | E(kin)+E(total)=48.317 E(kin)=53.956 temperature=3.089 | | Etotal =70.619 grad(E)=0.306 E(BOND)=41.138 E(ANGL)=50.186 | | E(DIHE)=34.043 E(IMPR)=7.133 E(VDW )=46.427 E(ELEC)=56.653 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=9.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1276.853 E(kin)=8687.923 temperature=497.379 | | Etotal =-9964.776 grad(E)=35.792 E(BOND)=2778.949 E(ANGL)=2444.736 | | E(DIHE)=2910.343 E(IMPR)=214.949 E(VDW )=362.091 E(ELEC)=-18812.668 | | E(HARM)=0.000 E(CDIH)=22.793 E(NCS )=0.000 E(NOE )=114.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1327.923 E(kin)=8721.658 temperature=499.310 | | Etotal =-10049.580 grad(E)=35.481 E(BOND)=2735.109 E(ANGL)=2453.928 | | E(DIHE)=2919.794 E(IMPR)=222.848 E(VDW )=357.693 E(ELEC)=-18857.199 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=99.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.514 E(kin)=48.488 temperature=2.776 | | Etotal =64.519 grad(E)=0.375 E(BOND)=30.639 E(ANGL)=45.287 | | E(DIHE)=8.241 E(IMPR)=10.054 E(VDW )=41.051 E(ELEC)=44.244 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=8.085 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1368.128 E(kin)=8730.261 temperature=499.803 | | Etotal =-10098.390 grad(E)=35.430 E(BOND)=2735.177 E(ANGL)=2445.657 | | E(DIHE)=2934.463 E(IMPR)=230.525 E(VDW )=383.078 E(ELEC)=-18948.349 | | E(HARM)=0.000 E(CDIH)=21.191 E(NCS )=0.000 E(NOE )=99.869 | | 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)=52.159 E(kin)=52.876 temperature=3.027 | | Etotal =74.667 grad(E)=0.326 E(BOND)=38.780 E(ANGL)=49.239 | | E(DIHE)=30.950 E(IMPR)=9.115 E(VDW )=47.462 E(ELEC)=75.273 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=9.385 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00742 0.08051 0.00424 ang. mom. [amu A/ps] : 276225.35686 391474.06028 -18111.24637 kin. ener. [Kcal/mol] : 2.29507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1465.637 E(kin)=8399.108 temperature=480.845 | | Etotal =-9864.745 grad(E)=35.279 E(BOND)=2727.985 E(ANGL)=2509.752 | | E(DIHE)=2910.343 E(IMPR)=300.928 E(VDW )=362.091 E(ELEC)=-18812.668 | | E(HARM)=0.000 E(CDIH)=22.793 E(NCS )=0.000 E(NOE )=114.031 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2195.548 E(kin)=8307.935 temperature=475.625 | | Etotal =-10503.483 grad(E)=34.150 E(BOND)=2649.494 E(ANGL)=2282.645 | | E(DIHE)=2899.926 E(IMPR)=266.827 E(VDW )=323.401 E(ELEC)=-19059.901 | | E(HARM)=0.000 E(CDIH)=29.462 E(NCS )=0.000 E(NOE )=104.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1884.130 E(kin)=8384.367 temperature=480.001 | | Etotal =-10268.497 grad(E)=34.548 E(BOND)=2671.819 E(ANGL)=2345.407 | | E(DIHE)=2891.861 E(IMPR)=268.114 E(VDW )=308.221 E(ELEC)=-18869.014 | | E(HARM)=0.000 E(CDIH)=20.819 E(NCS )=0.000 E(NOE )=94.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=209.204 E(kin)=61.243 temperature=3.506 | | Etotal =193.113 grad(E)=0.328 E(BOND)=54.680 E(ANGL)=59.408 | | E(DIHE)=18.740 E(IMPR)=12.539 E(VDW )=25.581 E(ELEC)=103.464 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=8.172 | | 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 691123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2259.831 E(kin)=8374.742 temperature=479.450 | | Etotal =-10634.573 grad(E)=33.440 E(BOND)=2558.820 E(ANGL)=2286.382 | | E(DIHE)=2870.673 E(IMPR)=256.349 E(VDW )=384.918 E(ELEC)=-19113.837 | | E(HARM)=0.000 E(CDIH)=20.421 E(NCS )=0.000 E(NOE )=101.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2197.609 E(kin)=8304.503 temperature=475.428 | | Etotal =-10502.112 grad(E)=34.180 E(BOND)=2636.723 E(ANGL)=2302.794 | | E(DIHE)=2880.226 E(IMPR)=254.942 E(VDW )=335.644 E(ELEC)=-19044.794 | | E(HARM)=0.000 E(CDIH)=19.732 E(NCS )=0.000 E(NOE )=112.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.079 E(kin)=58.299 temperature=3.338 | | Etotal =72.715 grad(E)=0.294 E(BOND)=50.448 E(ANGL)=41.437 | | E(DIHE)=7.788 E(IMPR)=8.284 E(VDW )=29.954 E(ELEC)=47.956 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=7.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2040.870 E(kin)=8344.435 temperature=477.715 | | Etotal =-10385.305 grad(E)=34.364 E(BOND)=2654.271 E(ANGL)=2324.101 | | E(DIHE)=2886.043 E(IMPR)=261.528 E(VDW )=321.933 E(ELEC)=-18956.904 | | E(HARM)=0.000 E(CDIH)=20.276 E(NCS )=0.000 E(NOE )=103.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.665 E(kin)=71.898 temperature=4.116 | | Etotal =186.907 grad(E)=0.362 E(BOND)=55.456 E(ANGL)=55.472 | | E(DIHE)=15.484 E(IMPR)=12.502 E(VDW )=31.046 E(ELEC)=119.277 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=12.023 | | 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 691127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2345.579 E(kin)=8376.725 temperature=479.563 | | Etotal =-10722.304 grad(E)=33.635 E(BOND)=2636.437 E(ANGL)=2197.594 | | E(DIHE)=2872.467 E(IMPR)=256.012 E(VDW )=484.715 E(ELEC)=-19296.559 | | E(HARM)=0.000 E(CDIH)=23.971 E(NCS )=0.000 E(NOE )=103.060 | | 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)=-2233.226 E(kin)=8309.286 temperature=475.702 | | Etotal =-10542.512 grad(E)=34.156 E(BOND)=2639.048 E(ANGL)=2288.572 | | E(DIHE)=2885.926 E(IMPR)=253.469 E(VDW )=445.941 E(ELEC)=-19166.517 | | E(HARM)=0.000 E(CDIH)=17.443 E(NCS )=0.000 E(NOE )=93.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.709 E(kin)=67.688 temperature=3.875 | | Etotal =87.770 grad(E)=0.380 E(BOND)=52.944 E(ANGL)=43.486 | | E(DIHE)=9.992 E(IMPR)=3.261 E(VDW )=61.144 E(ELEC)=80.194 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=10.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2104.989 E(kin)=8332.719 temperature=477.044 | | Etotal =-10437.707 grad(E)=34.295 E(BOND)=2649.197 E(ANGL)=2312.258 | | E(DIHE)=2886.004 E(IMPR)=258.841 E(VDW )=363.269 E(ELEC)=-19026.775 | | E(HARM)=0.000 E(CDIH)=19.331 E(NCS )=0.000 E(NOE )=100.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.037 E(kin)=72.443 temperature=4.147 | | Etotal =177.057 grad(E)=0.381 E(BOND)=55.101 E(ANGL)=54.427 | | E(DIHE)=13.897 E(IMPR)=11.054 E(VDW )=72.843 E(ELEC)=146.261 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=12.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2337.582 E(kin)=8336.497 temperature=477.260 | | Etotal =-10674.079 grad(E)=34.103 E(BOND)=2677.596 E(ANGL)=2295.657 | | E(DIHE)=2900.094 E(IMPR)=257.927 E(VDW )=481.734 E(ELEC)=-19394.529 | | E(HARM)=0.000 E(CDIH)=10.594 E(NCS )=0.000 E(NOE )=96.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.035 E(kin)=8295.537 temperature=474.915 | | Etotal =-10620.572 grad(E)=34.101 E(BOND)=2652.192 E(ANGL)=2272.217 | | E(DIHE)=2912.589 E(IMPR)=256.798 E(VDW )=477.638 E(ELEC)=-19309.350 | | E(HARM)=0.000 E(CDIH)=17.907 E(NCS )=0.000 E(NOE )=99.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.399 E(kin)=52.385 temperature=2.999 | | Etotal =52.928 grad(E)=0.345 E(BOND)=50.767 E(ANGL)=39.623 | | E(DIHE)=13.845 E(IMPR)=8.389 E(VDW )=33.174 E(ELEC)=61.543 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=10.029 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2160.000 E(kin)=8323.423 temperature=476.512 | | Etotal =-10483.423 grad(E)=34.246 E(BOND)=2649.946 E(ANGL)=2302.248 | | E(DIHE)=2892.651 E(IMPR)=258.331 E(VDW )=391.861 E(ELEC)=-19097.419 | | E(HARM)=0.000 E(CDIH)=18.975 E(NCS )=0.000 E(NOE )=99.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.584 E(kin)=69.866 temperature=4.000 | | Etotal =174.592 grad(E)=0.382 E(BOND)=54.066 E(ANGL)=53.989 | | E(DIHE)=18.035 E(IMPR)=10.489 E(VDW )=81.898 E(ELEC)=178.781 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=11.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.03355 -0.00415 0.00844 ang. mom. [amu A/ps] : 27022.38636 108526.98811 25925.02774 kin. ener. [Kcal/mol] : 0.42516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2686.235 E(kin)=7870.575 temperature=450.586 | | Etotal =-10556.810 grad(E)=33.674 E(BOND)=2628.049 E(ANGL)=2359.303 | | E(DIHE)=2900.094 E(IMPR)=361.098 E(VDW )=481.734 E(ELEC)=-19394.529 | | E(HARM)=0.000 E(CDIH)=10.594 E(NCS )=0.000 E(NOE )=96.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3139.749 E(kin)=7808.921 temperature=447.057 | | Etotal =-10948.670 grad(E)=33.311 E(BOND)=2545.594 E(ANGL)=2147.180 | | E(DIHE)=2878.731 E(IMPR)=300.828 E(VDW )=483.350 E(ELEC)=-19421.539 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=101.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2983.116 E(kin)=7913.987 temperature=453.072 | | Etotal =-10897.103 grad(E)=33.420 E(BOND)=2562.475 E(ANGL)=2168.430 | | E(DIHE)=2900.261 E(IMPR)=305.137 E(VDW )=425.836 E(ELEC)=-19370.587 | | E(HARM)=0.000 E(CDIH)=17.341 E(NCS )=0.000 E(NOE )=94.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.544 E(kin)=68.724 temperature=3.934 | | Etotal =148.884 grad(E)=0.397 E(BOND)=45.791 E(ANGL)=78.572 | | E(DIHE)=13.516 E(IMPR)=20.921 E(VDW )=37.839 E(ELEC)=37.832 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=10.024 | | 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 692194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3084.443 E(kin)=7852.691 temperature=449.562 | | Etotal =-10937.134 grad(E)=33.634 E(BOND)=2528.298 E(ANGL)=2162.451 | | E(DIHE)=2896.627 E(IMPR)=282.627 E(VDW )=432.866 E(ELEC)=-19364.957 | | E(HARM)=0.000 E(CDIH)=26.483 E(NCS )=0.000 E(NOE )=98.471 | | 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)=-3125.688 E(kin)=7856.655 temperature=449.789 | | Etotal =-10982.343 grad(E)=33.238 E(BOND)=2532.401 E(ANGL)=2136.790 | | E(DIHE)=2888.770 E(IMPR)=282.919 E(VDW )=399.795 E(ELEC)=-19330.661 | | E(HARM)=0.000 E(CDIH)=17.527 E(NCS )=0.000 E(NOE )=90.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.541 E(kin)=57.960 temperature=3.318 | | Etotal =68.169 grad(E)=0.477 E(BOND)=55.034 E(ANGL)=40.433 | | E(DIHE)=9.838 E(IMPR)=6.325 E(VDW )=62.820 E(ELEC)=52.059 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=5.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3054.402 E(kin)=7885.321 temperature=451.430 | | Etotal =-10939.723 grad(E)=33.329 E(BOND)=2547.438 E(ANGL)=2152.610 | | E(DIHE)=2894.516 E(IMPR)=294.028 E(VDW )=412.815 E(ELEC)=-19350.624 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=92.061 | | 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)=138.638 E(kin)=69.735 temperature=3.992 | | Etotal =123.383 grad(E)=0.448 E(BOND)=52.810 E(ANGL)=64.455 | | E(DIHE)=13.143 E(IMPR)=19.033 E(VDW )=53.466 E(ELEC)=49.691 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=8.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3333.349 E(kin)=7791.855 temperature=446.080 | | Etotal =-11125.204 grad(E)=33.435 E(BOND)=2533.207 E(ANGL)=2218.079 | | E(DIHE)=2876.443 E(IMPR)=273.874 E(VDW )=583.306 E(ELEC)=-19714.072 | | E(HARM)=0.000 E(CDIH)=14.596 E(NCS )=0.000 E(NOE )=89.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3259.483 E(kin)=7889.593 temperature=451.675 | | Etotal =-11149.077 grad(E)=33.073 E(BOND)=2515.878 E(ANGL)=2125.907 | | E(DIHE)=2878.641 E(IMPR)=280.472 E(VDW )=466.801 E(ELEC)=-19540.685 | | E(HARM)=0.000 E(CDIH)=20.418 E(NCS )=0.000 E(NOE )=103.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.303 E(kin)=53.944 temperature=3.088 | | Etotal =85.784 grad(E)=0.376 E(BOND)=43.574 E(ANGL)=41.388 | | E(DIHE)=8.182 E(IMPR)=6.926 E(VDW )=55.525 E(ELEC)=118.919 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=8.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3122.762 E(kin)=7886.745 temperature=451.512 | | Etotal =-11009.507 grad(E)=33.244 E(BOND)=2536.918 E(ANGL)=2143.709 | | E(DIHE)=2889.224 E(IMPR)=289.509 E(VDW )=430.811 E(ELEC)=-19413.978 | | E(HARM)=0.000 E(CDIH)=18.429 E(NCS )=0.000 E(NOE )=95.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.164 E(kin)=64.931 temperature=3.717 | | Etotal =149.471 grad(E)=0.442 E(BOND)=52.091 E(ANGL)=59.153 | | E(DIHE)=13.909 E(IMPR)=17.272 E(VDW )=59.842 E(ELEC)=119.947 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3238.827 E(kin)=7877.007 temperature=450.955 | | Etotal =-11115.834 grad(E)=33.294 E(BOND)=2510.646 E(ANGL)=2172.407 | | E(DIHE)=2849.982 E(IMPR)=310.128 E(VDW )=429.866 E(ELEC)=-19505.194 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=95.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3238.059 E(kin)=7851.464 temperature=449.492 | | Etotal =-11089.523 grad(E)=33.103 E(BOND)=2521.378 E(ANGL)=2160.507 | | E(DIHE)=2870.783 E(IMPR)=286.842 E(VDW )=550.039 E(ELEC)=-19592.632 | | E(HARM)=0.000 E(CDIH)=19.567 E(NCS )=0.000 E(NOE )=93.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.533 E(kin)=44.300 temperature=2.536 | | Etotal =47.651 grad(E)=0.293 E(BOND)=44.937 E(ANGL)=39.095 | | E(DIHE)=10.372 E(IMPR)=11.207 E(VDW )=81.715 E(ELEC)=97.436 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=5.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3151.587 E(kin)=7877.925 temperature=451.007 | | Etotal =-11029.511 grad(E)=33.209 E(BOND)=2533.033 E(ANGL)=2147.908 | | E(DIHE)=2884.614 E(IMPR)=288.842 E(VDW )=460.618 E(ELEC)=-19458.641 | | E(HARM)=0.000 E(CDIH)=18.713 E(NCS )=0.000 E(NOE )=95.401 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.185 E(kin)=62.338 temperature=3.569 | | Etotal =136.104 grad(E)=0.415 E(BOND)=50.845 E(ANGL)=55.311 | | E(DIHE)=15.354 E(IMPR)=16.015 E(VDW )=83.788 E(ELEC)=138.378 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=9.041 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.04491 0.06114 0.04260 ang. mom. [amu A/ps] :-102148.82553 197466.96825 -20484.60131 kin. ener. [Kcal/mol] : 2.65048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3543.235 E(kin)=7434.963 temperature=425.648 | | Etotal =-10978.198 grad(E)=32.995 E(BOND)=2466.346 E(ANGL)=2230.292 | | E(DIHE)=2849.982 E(IMPR)=434.180 E(VDW )=429.866 E(ELEC)=-19505.194 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=95.818 | | 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 695803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3898.821 E(kin)=7387.940 temperature=422.956 | | Etotal =-11286.761 grad(E)=32.237 E(BOND)=2455.785 E(ANGL)=2028.370 | | E(DIHE)=2889.247 E(IMPR)=304.524 E(VDW )=517.240 E(ELEC)=-19577.113 | | E(HARM)=0.000 E(CDIH)=15.510 E(NCS )=0.000 E(NOE )=79.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3782.129 E(kin)=7465.327 temperature=427.386 | | Etotal =-11247.457 grad(E)=32.514 E(BOND)=2450.284 E(ANGL)=2076.058 | | E(DIHE)=2883.405 E(IMPR)=331.240 E(VDW )=466.408 E(ELEC)=-19564.487 | | E(HARM)=0.000 E(CDIH)=16.253 E(NCS )=0.000 E(NOE )=93.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.038 E(kin)=58.621 temperature=3.356 | | Etotal =98.457 grad(E)=0.359 E(BOND)=38.458 E(ANGL)=55.958 | | E(DIHE)=22.871 E(IMPR)=28.024 E(VDW )=32.897 E(ELEC)=57.729 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=8.215 | | 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 696242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4132.269 E(kin)=7457.995 temperature=426.966 | | Etotal =-11590.265 grad(E)=31.897 E(BOND)=2387.115 E(ANGL)=2011.703 | | E(DIHE)=2880.620 E(IMPR)=312.590 E(VDW )=466.848 E(ELEC)=-19763.775 | | E(HARM)=0.000 E(CDIH)=21.555 E(NCS )=0.000 E(NOE )=93.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4017.339 E(kin)=7453.454 temperature=426.706 | | Etotal =-11470.792 grad(E)=32.259 E(BOND)=2428.343 E(ANGL)=2043.555 | | E(DIHE)=2866.074 E(IMPR)=302.767 E(VDW )=451.799 E(ELEC)=-19675.634 | | E(HARM)=0.000 E(CDIH)=14.297 E(NCS )=0.000 E(NOE )=98.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.465 E(kin)=47.709 temperature=2.731 | | Etotal =104.946 grad(E)=0.248 E(BOND)=38.743 E(ANGL)=32.115 | | E(DIHE)=12.728 E(IMPR)=12.121 E(VDW )=25.148 E(ELEC)=59.121 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=7.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3899.734 E(kin)=7459.391 temperature=427.046 | | Etotal =-11359.125 grad(E)=32.387 E(BOND)=2439.313 E(ANGL)=2059.807 | | E(DIHE)=2874.740 E(IMPR)=317.004 E(VDW )=459.104 E(ELEC)=-19620.061 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=95.693 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.284 E(kin)=53.773 temperature=3.078 | | Etotal =151.074 grad(E)=0.334 E(BOND)=40.130 E(ANGL)=48.430 | | E(DIHE)=20.436 E(IMPR)=25.861 E(VDW )=30.178 E(ELEC)=80.637 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=8.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4261.415 E(kin)=7347.657 temperature=420.650 | | Etotal =-11609.072 grad(E)=32.227 E(BOND)=2435.064 E(ANGL)=1994.371 | | E(DIHE)=2889.535 E(IMPR)=304.589 E(VDW )=648.331 E(ELEC)=-19993.100 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=101.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4231.820 E(kin)=7438.059 temperature=425.825 | | Etotal =-11669.879 grad(E)=32.056 E(BOND)=2412.130 E(ANGL)=2018.881 | | E(DIHE)=2882.603 E(IMPR)=289.156 E(VDW )=517.403 E(ELEC)=-19898.112 | | E(HARM)=0.000 E(CDIH)=14.364 E(NCS )=0.000 E(NOE )=93.695 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.600 E(kin)=41.083 temperature=2.352 | | Etotal =51.919 grad(E)=0.203 E(BOND)=33.438 E(ANGL)=31.970 | | E(DIHE)=9.428 E(IMPR)=9.110 E(VDW )=48.657 E(ELEC)=53.919 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=5.391 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4010.429 E(kin)=7452.280 temperature=426.639 | | Etotal =-11462.709 grad(E)=32.276 E(BOND)=2430.252 E(ANGL)=2046.165 | | E(DIHE)=2877.361 E(IMPR)=307.721 E(VDW )=478.537 E(ELEC)=-19712.744 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=95.027 | | 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)=205.092 E(kin)=50.906 temperature=2.914 | | Etotal =193.840 grad(E)=0.335 E(BOND)=40.131 E(ANGL)=47.713 | | E(DIHE)=17.939 E(IMPR)=25.414 E(VDW )=46.385 E(ELEC)=149.949 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=7.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4258.858 E(kin)=7410.312 temperature=424.236 | | Etotal =-11669.171 grad(E)=32.067 E(BOND)=2427.514 E(ANGL)=2022.375 | | E(DIHE)=2895.739 E(IMPR)=300.259 E(VDW )=530.179 E(ELEC)=-19952.282 | | E(HARM)=0.000 E(CDIH)=12.413 E(NCS )=0.000 E(NOE )=94.632 | | 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)=-4257.695 E(kin)=7424.603 temperature=425.055 | | Etotal =-11682.298 grad(E)=31.994 E(BOND)=2412.442 E(ANGL)=2021.723 | | E(DIHE)=2885.282 E(IMPR)=311.493 E(VDW )=571.004 E(ELEC)=-19991.990 | | E(HARM)=0.000 E(CDIH)=12.312 E(NCS )=0.000 E(NOE )=95.435 | | 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)=35.224 E(kin)=37.280 temperature=2.134 | | Etotal =47.654 grad(E)=0.122 E(BOND)=35.968 E(ANGL)=29.440 | | E(DIHE)=10.491 E(IMPR)=7.659 E(VDW )=51.735 E(ELEC)=39.802 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=5.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4072.246 E(kin)=7445.361 temperature=426.243 | | Etotal =-11517.607 grad(E)=32.206 E(BOND)=2425.800 E(ANGL)=2040.054 | | E(DIHE)=2879.341 E(IMPR)=308.664 E(VDW )=501.654 E(ELEC)=-19782.556 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=95.129 | | 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 200 steps ----------------------- | E(kin)+E(total)=208.137 E(kin)=49.342 temperature=2.825 | | Etotal =194.394 grad(E)=0.321 E(BOND)=39.885 E(ANGL)=45.123 | | E(DIHE)=16.752 E(IMPR)=22.399 E(VDW )=62.338 E(ELEC)=178.551 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.01677 -0.04909 0.00289 ang. mom. [amu A/ps] : -78033.35590 -66499.26361 167801.82554 kin. ener. [Kcal/mol] : 0.94527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4533.611 E(kin)=7001.280 temperature=400.820 | | Etotal =-11534.891 grad(E)=31.823 E(BOND)=2384.965 E(ANGL)=2079.099 | | E(DIHE)=2895.739 E(IMPR)=420.362 E(VDW )=530.179 E(ELEC)=-19952.282 | | E(HARM)=0.000 E(CDIH)=12.413 E(NCS )=0.000 E(NOE )=94.632 | | 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 700588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5172.738 E(kin)=6965.425 temperature=398.767 | | Etotal =-12138.163 grad(E)=31.280 E(BOND)=2223.075 E(ANGL)=1935.965 | | E(DIHE)=2869.815 E(IMPR)=334.908 E(VDW )=572.155 E(ELEC)=-20177.775 | | E(HARM)=0.000 E(CDIH)=16.768 E(NCS )=0.000 E(NOE )=86.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4897.186 E(kin)=7064.862 temperature=404.460 | | Etotal =-11962.047 grad(E)=31.364 E(BOND)=2314.702 E(ANGL)=1964.113 | | E(DIHE)=2880.297 E(IMPR)=342.757 E(VDW )=498.567 E(ELEC)=-20072.177 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=96.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.864 E(kin)=46.547 temperature=2.665 | | Etotal =178.824 grad(E)=0.276 E(BOND)=41.759 E(ANGL)=65.398 | | E(DIHE)=9.677 E(IMPR)=19.759 E(VDW )=32.450 E(ELEC)=82.066 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=7.731 | | 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 700494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5228.894 E(kin)=6957.319 temperature=398.303 | | Etotal =-12186.213 grad(E)=31.168 E(BOND)=2240.459 E(ANGL)=1956.608 | | E(DIHE)=2868.465 E(IMPR)=302.812 E(VDW )=462.891 E(ELEC)=-20121.787 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=88.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5183.926 E(kin)=6993.587 temperature=400.379 | | Etotal =-12177.513 grad(E)=31.068 E(BOND)=2288.270 E(ANGL)=1906.075 | | E(DIHE)=2887.867 E(IMPR)=293.960 E(VDW )=539.861 E(ELEC)=-20197.403 | | E(HARM)=0.000 E(CDIH)=13.649 E(NCS )=0.000 E(NOE )=90.207 | | 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)=17.476 E(kin)=39.411 temperature=2.256 | | Etotal =44.108 grad(E)=0.234 E(BOND)=40.898 E(ANGL)=33.949 | | E(DIHE)=8.190 E(IMPR)=11.639 E(VDW )=47.444 E(ELEC)=47.399 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=5.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5040.556 E(kin)=7029.225 temperature=402.419 | | Etotal =-12069.780 grad(E)=31.216 E(BOND)=2301.486 E(ANGL)=1935.094 | | E(DIHE)=2884.082 E(IMPR)=318.358 E(VDW )=519.214 E(ELEC)=-20134.790 | | E(HARM)=0.000 E(CDIH)=13.502 E(NCS )=0.000 E(NOE )=93.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.214 E(kin)=55.946 temperature=3.203 | | Etotal =169.021 grad(E)=0.296 E(BOND)=43.392 E(ANGL)=59.639 | | E(DIHE)=9.731 E(IMPR)=29.295 E(VDW )=45.588 E(ELEC)=91.712 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=7.299 | | 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 701024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5216.902 E(kin)=7002.602 temperature=400.895 | | Etotal =-12219.505 grad(E)=31.214 E(BOND)=2273.728 E(ANGL)=1994.072 | | E(DIHE)=2868.781 E(IMPR)=308.790 E(VDW )=520.410 E(ELEC)=-20286.803 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=93.260 | | 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)=-5188.411 E(kin)=6987.279 temperature=400.018 | | Etotal =-12175.690 grad(E)=31.064 E(BOND)=2285.507 E(ANGL)=1933.238 | | E(DIHE)=2861.560 E(IMPR)=308.240 E(VDW )=497.961 E(ELEC)=-20177.694 | | E(HARM)=0.000 E(CDIH)=13.617 E(NCS )=0.000 E(NOE )=101.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.942 E(kin)=35.546 temperature=2.035 | | Etotal =38.065 grad(E)=0.202 E(BOND)=28.897 E(ANGL)=34.303 | | E(DIHE)=6.656 E(IMPR)=9.885 E(VDW )=15.378 E(ELEC)=46.423 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=5.864 | | 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)=-5089.841 E(kin)=7015.243 temperature=401.619 | | Etotal =-12105.084 grad(E)=31.165 E(BOND)=2296.160 E(ANGL)=1934.475 | | E(DIHE)=2876.575 E(IMPR)=314.986 E(VDW )=512.130 E(ELEC)=-20149.092 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=96.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.014 E(kin)=53.840 temperature=3.082 | | Etotal =148.395 grad(E)=0.278 E(BOND)=39.879 E(ANGL)=52.576 | | E(DIHE)=13.806 E(IMPR)=25.049 E(VDW )=39.557 E(ELEC)=82.066 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=7.965 | | 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 701763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5271.815 E(kin)=7035.032 temperature=402.752 | | Etotal =-12306.847 grad(E)=30.821 E(BOND)=2279.378 E(ANGL)=1960.141 | | E(DIHE)=2851.511 E(IMPR)=329.396 E(VDW )=530.046 E(ELEC)=-20372.040 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=101.055 | | 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)=-5224.422 E(kin)=6993.718 temperature=400.387 | | Etotal =-12218.140 grad(E)=31.046 E(BOND)=2288.476 E(ANGL)=1911.360 | | E(DIHE)=2858.031 E(IMPR)=317.500 E(VDW )=597.810 E(ELEC)=-20303.942 | | E(HARM)=0.000 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=97.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.734 E(kin)=38.016 temperature=2.176 | | Etotal =48.555 grad(E)=0.223 E(BOND)=26.090 E(ANGL)=35.987 | | E(DIHE)=9.386 E(IMPR)=8.576 E(VDW )=39.249 E(ELEC)=41.408 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=8.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5123.486 E(kin)=7009.862 temperature=401.311 | | Etotal =-12133.348 grad(E)=31.135 E(BOND)=2294.239 E(ANGL)=1928.696 | | E(DIHE)=2871.939 E(IMPR)=315.614 E(VDW )=533.550 E(ELEC)=-20187.804 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=96.408 | | 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)=165.352 E(kin)=51.208 temperature=2.932 | | Etotal =139.649 grad(E)=0.270 E(BOND)=37.067 E(ANGL)=49.971 | | E(DIHE)=15.148 E(IMPR)=22.140 E(VDW )=54.177 E(ELEC)=99.879 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=8.243 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.03222 -0.02939 0.01922 ang. mom. [amu A/ps] : 306508.31882 -11161.06256 -15668.12407 kin. ener. [Kcal/mol] : 0.79520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5488.282 E(kin)=6673.380 temperature=382.048 | | Etotal =-12161.663 grad(E)=30.661 E(BOND)=2239.251 E(ANGL)=2013.694 | | E(DIHE)=2851.511 E(IMPR)=461.155 E(VDW )=530.046 E(ELEC)=-20372.040 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=101.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6146.597 E(kin)=6568.869 temperature=376.064 | | Etotal =-12715.467 grad(E)=30.309 E(BOND)=2197.002 E(ANGL)=1858.764 | | E(DIHE)=2870.296 E(IMPR)=308.120 E(VDW )=550.468 E(ELEC)=-20594.309 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=84.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5888.269 E(kin)=6630.194 temperature=379.575 | | Etotal =-12518.463 grad(E)=30.358 E(BOND)=2218.430 E(ANGL)=1851.322 | | E(DIHE)=2865.939 E(IMPR)=346.971 E(VDW )=551.480 E(ELEC)=-20462.401 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=95.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.831 E(kin)=54.825 temperature=3.139 | | Etotal =162.884 grad(E)=0.339 E(BOND)=35.144 E(ANGL)=62.393 | | E(DIHE)=6.235 E(IMPR)=35.109 E(VDW )=21.133 E(ELEC)=72.571 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6294.735 E(kin)=6488.825 temperature=371.482 | | Etotal =-12783.560 grad(E)=30.380 E(BOND)=2190.293 E(ANGL)=1809.397 | | E(DIHE)=2902.032 E(IMPR)=300.632 E(VDW )=709.682 E(ELEC)=-20801.406 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=91.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6242.215 E(kin)=6566.473 temperature=375.927 | | Etotal =-12808.688 grad(E)=29.995 E(BOND)=2173.638 E(ANGL)=1770.691 | | E(DIHE)=2877.547 E(IMPR)=306.943 E(VDW )=558.548 E(ELEC)=-20607.500 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=99.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.584 E(kin)=37.351 temperature=2.138 | | Etotal =49.791 grad(E)=0.262 E(BOND)=31.784 E(ANGL)=34.889 | | E(DIHE)=11.827 E(IMPR)=8.089 E(VDW )=51.315 E(ELEC)=82.218 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=7.824 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6065.242 E(kin)=6598.334 temperature=377.751 | | Etotal =-12663.576 grad(E)=30.176 E(BOND)=2196.034 E(ANGL)=1811.006 | | E(DIHE)=2871.743 E(IMPR)=326.957 E(VDW )=555.014 E(ELEC)=-20534.950 | | E(HARM)=0.000 E(CDIH)=13.354 E(NCS )=0.000 E(NOE )=97.267 | | 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)=223.404 E(kin)=56.706 temperature=3.246 | | Etotal =188.581 grad(E)=0.353 E(BOND)=40.302 E(ANGL)=64.656 | | E(DIHE)=11.093 E(IMPR)=32.398 E(VDW )=39.401 E(ELEC)=106.191 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6271.158 E(kin)=6556.063 temperature=375.331 | | Etotal =-12827.220 grad(E)=30.086 E(BOND)=2145.655 E(ANGL)=1791.068 | | E(DIHE)=2881.736 E(IMPR)=305.728 E(VDW )=716.052 E(ELEC)=-20764.430 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=82.812 | | 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)=-6299.027 E(kin)=6549.057 temperature=374.930 | | Etotal =-12848.084 grad(E)=29.973 E(BOND)=2175.373 E(ANGL)=1771.221 | | E(DIHE)=2887.042 E(IMPR)=308.674 E(VDW )=705.688 E(ELEC)=-20804.792 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=95.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.734 E(kin)=35.344 temperature=2.023 | | Etotal =36.996 grad(E)=0.213 E(BOND)=30.147 E(ANGL)=35.215 | | E(DIHE)=7.590 E(IMPR)=12.183 E(VDW )=14.252 E(ELEC)=32.245 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=6.791 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6143.170 E(kin)=6581.908 temperature=376.811 | | Etotal =-12725.079 grad(E)=30.109 E(BOND)=2189.147 E(ANGL)=1797.744 | | E(DIHE)=2876.843 E(IMPR)=320.862 E(VDW )=605.239 E(ELEC)=-20624.898 | | E(HARM)=0.000 E(CDIH)=13.157 E(NCS )=0.000 E(NOE )=96.827 | | 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 150 steps ----------------------- | E(kin)+E(total)=213.286 E(kin)=55.675 temperature=3.187 | | Etotal =178.129 grad(E)=0.328 E(BOND)=38.479 E(ANGL)=59.599 | | E(DIHE)=12.379 E(IMPR)=28.697 E(VDW )=78.407 E(ELEC)=155.065 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6278.811 E(kin)=6566.001 temperature=375.900 | | Etotal =-12844.812 grad(E)=30.079 E(BOND)=2148.380 E(ANGL)=1765.272 | | E(DIHE)=2899.977 E(IMPR)=288.315 E(VDW )=676.307 E(ELEC)=-20742.300 | | E(HARM)=0.000 E(CDIH)=15.480 E(NCS )=0.000 E(NOE )=103.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6287.535 E(kin)=6551.860 temperature=375.091 | | Etotal =-12839.394 grad(E)=29.982 E(BOND)=2175.993 E(ANGL)=1789.015 | | E(DIHE)=2889.021 E(IMPR)=308.089 E(VDW )=679.618 E(ELEC)=-20785.794 | | E(HARM)=0.000 E(CDIH)=12.793 E(NCS )=0.000 E(NOE )=91.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.059 E(kin)=42.131 temperature=2.412 | | Etotal =46.825 grad(E)=0.199 E(BOND)=30.087 E(ANGL)=43.557 | | E(DIHE)=8.672 E(IMPR)=12.395 E(VDW )=24.225 E(ELEC)=52.694 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=5.444 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6179.262 E(kin)=6574.396 temperature=376.381 | | Etotal =-12753.658 grad(E)=30.077 E(BOND)=2185.858 E(ANGL)=1795.562 | | E(DIHE)=2879.887 E(IMPR)=317.669 E(VDW )=623.834 E(ELEC)=-20665.122 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=95.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.507 E(kin)=54.202 temperature=3.103 | | Etotal =163.695 grad(E)=0.306 E(BOND)=37.003 E(ANGL)=56.148 | | E(DIHE)=12.710 E(IMPR)=26.204 E(VDW )=76.124 E(ELEC)=153.565 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=7.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.03121 0.02568 0.06395 ang. mom. [amu A/ps] : 113585.11997 228410.59126 -98004.57524 kin. ener. [Kcal/mol] : 2.00406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6669.260 E(kin)=6042.423 temperature=345.926 | | Etotal =-12711.682 grad(E)=30.025 E(BOND)=2113.581 E(ANGL)=1817.874 | | E(DIHE)=2899.977 E(IMPR)=403.641 E(VDW )=676.307 E(ELEC)=-20742.300 | | E(HARM)=0.000 E(CDIH)=15.480 E(NCS )=0.000 E(NOE )=103.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7119.912 E(kin)=6162.926 temperature=352.824 | | Etotal =-13282.838 grad(E)=28.882 E(BOND)=2078.084 E(ANGL)=1644.885 | | E(DIHE)=2871.916 E(IMPR)=323.192 E(VDW )=685.810 E(ELEC)=-21000.257 | | E(HARM)=0.000 E(CDIH)=10.463 E(NCS )=0.000 E(NOE )=103.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6938.040 E(kin)=6170.418 temperature=353.253 | | Etotal =-13108.458 grad(E)=29.188 E(BOND)=2128.833 E(ANGL)=1690.183 | | E(DIHE)=2883.117 E(IMPR)=338.364 E(VDW )=658.930 E(ELEC)=-20924.183 | | E(HARM)=0.000 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=103.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.091 E(kin)=47.785 temperature=2.736 | | Etotal =142.709 grad(E)=0.329 E(BOND)=43.416 E(ANGL)=48.165 | | E(DIHE)=10.658 E(IMPR)=26.129 E(VDW )=18.396 E(ELEC)=57.279 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=8.865 | | 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 708329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7330.507 E(kin)=6089.406 temperature=348.615 | | Etotal =-13419.913 grad(E)=28.469 E(BOND)=2073.814 E(ANGL)=1621.608 | | E(DIHE)=2871.687 E(IMPR)=304.379 E(VDW )=710.812 E(ELEC)=-21119.411 | | E(HARM)=0.000 E(CDIH)=9.982 E(NCS )=0.000 E(NOE )=107.215 | | 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)=-7290.681 E(kin)=6137.257 temperature=351.355 | | Etotal =-13427.938 grad(E)=28.758 E(BOND)=2084.514 E(ANGL)=1641.486 | | E(DIHE)=2873.210 E(IMPR)=309.943 E(VDW )=694.631 E(ELEC)=-21141.540 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=97.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.037 E(kin)=45.393 temperature=2.599 | | Etotal =70.662 grad(E)=0.281 E(BOND)=38.916 E(ANGL)=29.920 | | E(DIHE)=5.250 E(IMPR)=13.690 E(VDW )=26.808 E(ELEC)=58.428 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=7.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7114.361 E(kin)=6153.837 temperature=352.304 | | Etotal =-13268.198 grad(E)=28.973 E(BOND)=2106.673 E(ANGL)=1665.835 | | E(DIHE)=2878.164 E(IMPR)=324.153 E(VDW )=676.780 E(ELEC)=-21032.861 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=100.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.405 E(kin)=49.466 temperature=2.832 | | Etotal =195.439 grad(E)=0.374 E(BOND)=46.805 E(ANGL)=46.908 | | E(DIHE)=9.753 E(IMPR)=25.239 E(VDW )=29.106 E(ELEC)=123.119 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=8.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7345.073 E(kin)=6177.496 temperature=353.658 | | Etotal =-13522.569 grad(E)=28.396 E(BOND)=2124.482 E(ANGL)=1630.261 | | E(DIHE)=2862.181 E(IMPR)=284.477 E(VDW )=639.447 E(ELEC)=-21161.697 | | E(HARM)=0.000 E(CDIH)=11.864 E(NCS )=0.000 E(NOE )=86.417 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7334.936 E(kin)=6117.834 temperature=350.243 | | Etotal =-13452.770 grad(E)=28.709 E(BOND)=2089.620 E(ANGL)=1624.224 | | E(DIHE)=2872.072 E(IMPR)=305.187 E(VDW )=657.150 E(ELEC)=-21113.060 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=100.146 | | 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)=27.444 E(kin)=44.202 temperature=2.531 | | Etotal =50.261 grad(E)=0.300 E(BOND)=41.151 E(ANGL)=24.420 | | E(DIHE)=7.158 E(IMPR)=10.317 E(VDW )=28.367 E(ELEC)=37.879 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=8.607 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7187.886 E(kin)=6141.836 temperature=351.617 | | Etotal =-13329.722 grad(E)=28.885 E(BOND)=2100.989 E(ANGL)=1651.964 | | E(DIHE)=2876.133 E(IMPR)=317.831 E(VDW )=670.237 E(ELEC)=-21059.594 | | E(HARM)=0.000 E(CDIH)=12.174 E(NCS )=0.000 E(NOE )=100.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.929 E(kin)=50.701 temperature=2.903 | | Etotal =184.056 grad(E)=0.372 E(BOND)=45.712 E(ANGL)=45.282 | | E(DIHE)=9.420 E(IMPR)=23.240 E(VDW )=30.309 E(ELEC)=109.604 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=8.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7442.782 E(kin)=6079.901 temperature=348.071 | | Etotal =-13522.682 grad(E)=28.510 E(BOND)=2128.672 E(ANGL)=1647.302 | | E(DIHE)=2873.456 E(IMPR)=300.673 E(VDW )=814.608 E(ELEC)=-21390.141 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=91.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7397.493 E(kin)=6123.140 temperature=350.547 | | Etotal =-13520.633 grad(E)=28.647 E(BOND)=2081.322 E(ANGL)=1621.795 | | E(DIHE)=2869.896 E(IMPR)=312.388 E(VDW )=716.691 E(ELEC)=-21227.769 | | E(HARM)=0.000 E(CDIH)=14.399 E(NCS )=0.000 E(NOE )=90.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.804 E(kin)=31.330 temperature=1.794 | | Etotal =44.892 grad(E)=0.155 E(BOND)=40.584 E(ANGL)=38.992 | | E(DIHE)=6.586 E(IMPR)=13.202 E(VDW )=35.651 E(ELEC)=66.869 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=5.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7240.287 E(kin)=6137.162 temperature=351.349 | | Etotal =-13377.450 grad(E)=28.825 E(BOND)=2096.072 E(ANGL)=1644.422 | | E(DIHE)=2874.574 E(IMPR)=316.470 E(VDW )=681.850 E(ELEC)=-21101.638 | | E(HARM)=0.000 E(CDIH)=12.730 E(NCS )=0.000 E(NOE )=98.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.183 E(kin)=47.317 temperature=2.709 | | Etotal =180.956 grad(E)=0.347 E(BOND)=45.293 E(ANGL)=45.701 | | E(DIHE)=9.203 E(IMPR)=21.312 E(VDW )=37.568 E(ELEC)=124.221 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.02673 -0.01597 -0.00185 ang. mom. [amu A/ps] : -73495.73118 2769.77615 -48883.44208 kin. ener. [Kcal/mol] : 0.34064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7729.568 E(kin)=5661.248 temperature=324.103 | | Etotal =-13390.815 grad(E)=28.533 E(BOND)=2095.234 E(ANGL)=1692.338 | | E(DIHE)=2873.456 E(IMPR)=420.943 E(VDW )=814.608 E(ELEC)=-21390.141 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=91.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8277.412 E(kin)=5758.173 temperature=329.652 | | Etotal =-14035.585 grad(E)=27.417 E(BOND)=1983.742 E(ANGL)=1523.528 | | E(DIHE)=2871.899 E(IMPR)=304.115 E(VDW )=793.657 E(ELEC)=-21618.974 | | E(HARM)=0.000 E(CDIH)=17.252 E(NCS )=0.000 E(NOE )=89.196 | | 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)=-8071.018 E(kin)=5745.453 temperature=328.924 | | Etotal =-13816.470 grad(E)=27.931 E(BOND)=2019.381 E(ANGL)=1561.055 | | E(DIHE)=2876.249 E(IMPR)=312.135 E(VDW )=792.071 E(ELEC)=-21486.307 | | E(HARM)=0.000 E(CDIH)=14.520 E(NCS )=0.000 E(NOE )=94.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.762 E(kin)=46.494 temperature=2.662 | | Etotal =151.937 grad(E)=0.261 E(BOND)=56.749 E(ANGL)=44.325 | | E(DIHE)=6.617 E(IMPR)=23.714 E(VDW )=19.684 E(ELEC)=106.369 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=7.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8303.016 E(kin)=5718.286 temperature=327.369 | | Etotal =-14021.302 grad(E)=27.254 E(BOND)=1949.901 E(ANGL)=1518.467 | | E(DIHE)=2868.436 E(IMPR)=326.308 E(VDW )=749.651 E(ELEC)=-21544.028 | | E(HARM)=0.000 E(CDIH)=10.164 E(NCS )=0.000 E(NOE )=99.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8322.965 E(kin)=5678.720 temperature=325.104 | | Etotal =-14001.685 grad(E)=27.615 E(BOND)=1989.577 E(ANGL)=1525.474 | | E(DIHE)=2880.298 E(IMPR)=309.556 E(VDW )=759.360 E(ELEC)=-21571.982 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=93.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.974 E(kin)=35.736 temperature=2.046 | | Etotal =37.513 grad(E)=0.199 E(BOND)=52.494 E(ANGL)=20.128 | | E(DIHE)=5.189 E(IMPR)=12.827 E(VDW )=28.191 E(ELEC)=51.163 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=7.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8196.992 E(kin)=5712.086 temperature=327.014 | | Etotal =-13909.078 grad(E)=27.773 E(BOND)=2004.479 E(ANGL)=1543.264 | | E(DIHE)=2878.273 E(IMPR)=310.846 E(VDW )=775.716 E(ELEC)=-21529.144 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=94.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.020 E(kin)=53.223 temperature=3.047 | | Etotal =144.299 grad(E)=0.281 E(BOND)=56.658 E(ANGL)=38.748 | | E(DIHE)=6.282 E(IMPR)=19.108 E(VDW )=29.302 E(ELEC)=93.814 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=7.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8414.663 E(kin)=5704.451 temperature=326.577 | | Etotal =-14119.115 grad(E)=27.388 E(BOND)=1939.998 E(ANGL)=1497.646 | | E(DIHE)=2876.385 E(IMPR)=307.158 E(VDW )=867.599 E(ELEC)=-21715.046 | | E(HARM)=0.000 E(CDIH)=9.863 E(NCS )=0.000 E(NOE )=97.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8372.511 E(kin)=5690.924 temperature=325.802 | | Etotal =-14063.435 grad(E)=27.530 E(BOND)=1985.018 E(ANGL)=1526.869 | | E(DIHE)=2871.123 E(IMPR)=301.010 E(VDW )=799.402 E(ELEC)=-21654.228 | | E(HARM)=0.000 E(CDIH)=11.568 E(NCS )=0.000 E(NOE )=95.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.034 E(kin)=32.550 temperature=1.863 | | Etotal =35.394 grad(E)=0.182 E(BOND)=55.416 E(ANGL)=31.842 | | E(DIHE)=6.771 E(IMPR)=11.900 E(VDW )=39.870 E(ELEC)=69.471 | | E(HARM)=0.000 E(CDIH)=2.702 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8255.498 E(kin)=5705.032 temperature=326.610 | | Etotal =-13960.530 grad(E)=27.692 E(BOND)=1997.992 E(ANGL)=1537.799 | | E(DIHE)=2875.890 E(IMPR)=307.567 E(VDW )=783.611 E(ELEC)=-21570.839 | | E(HARM)=0.000 E(CDIH)=12.786 E(NCS )=0.000 E(NOE )=94.663 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.034 E(kin)=48.386 temperature=2.770 | | Etotal =139.978 grad(E)=0.277 E(BOND)=56.990 E(ANGL)=37.399 | | E(DIHE)=7.277 E(IMPR)=17.667 E(VDW )=35.028 E(ELEC)=104.657 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8516.548 E(kin)=5659.374 temperature=323.996 | | Etotal =-14175.922 grad(E)=27.600 E(BOND)=1912.194 E(ANGL)=1541.473 | | E(DIHE)=2881.139 E(IMPR)=324.307 E(VDW )=799.241 E(ELEC)=-21730.858 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=89.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8457.345 E(kin)=5689.621 temperature=325.728 | | Etotal =-14146.966 grad(E)=27.426 E(BOND)=1977.615 E(ANGL)=1502.762 | | E(DIHE)=2869.931 E(IMPR)=304.370 E(VDW )=878.765 E(ELEC)=-21791.484 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=100.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.319 E(kin)=33.504 temperature=1.918 | | Etotal =48.803 grad(E)=0.196 E(BOND)=58.997 E(ANGL)=29.217 | | E(DIHE)=6.212 E(IMPR)=15.817 E(VDW )=39.627 E(ELEC)=59.254 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8305.960 E(kin)=5701.179 temperature=326.390 | | Etotal =-14007.139 grad(E)=27.626 E(BOND)=1992.898 E(ANGL)=1529.040 | | E(DIHE)=2874.400 E(IMPR)=306.768 E(VDW )=807.400 E(ELEC)=-21626.000 | | E(HARM)=0.000 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=96.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.617 E(kin)=45.618 temperature=2.612 | | Etotal =147.675 grad(E)=0.284 E(BOND)=58.172 E(ANGL)=38.634 | | E(DIHE)=7.484 E(IMPR)=17.279 E(VDW )=54.868 E(ELEC)=134.985 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=7.143 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.01220 -0.02057 -0.01990 ang. mom. [amu A/ps] : 72242.93024 173406.45744 107888.78134 kin. ener. [Kcal/mol] : 0.33890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8830.826 E(kin)=5206.452 temperature=298.067 | | Etotal =-14037.278 grad(E)=27.763 E(BOND)=1880.751 E(ANGL)=1584.525 | | E(DIHE)=2881.139 E(IMPR)=451.342 E(VDW )=799.241 E(ELEC)=-21730.858 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=89.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9360.251 E(kin)=5304.087 temperature=303.656 | | Etotal =-14664.338 grad(E)=26.705 E(BOND)=1849.688 E(ANGL)=1402.222 | | E(DIHE)=2872.217 E(IMPR)=293.061 E(VDW )=854.635 E(ELEC)=-22050.387 | | E(HARM)=0.000 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=102.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9126.612 E(kin)=5306.869 temperature=303.815 | | Etotal =-14433.482 grad(E)=27.049 E(BOND)=1932.925 E(ANGL)=1443.681 | | E(DIHE)=2875.315 E(IMPR)=312.005 E(VDW )=850.311 E(ELEC)=-21958.844 | | E(HARM)=0.000 E(CDIH)=11.355 E(NCS )=0.000 E(NOE )=99.771 | | 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)=156.666 E(kin)=33.042 temperature=1.892 | | Etotal =144.279 grad(E)=0.232 E(BOND)=37.215 E(ANGL)=36.487 | | E(DIHE)=5.420 E(IMPR)=34.568 E(VDW )=31.255 E(ELEC)=95.636 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=3.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9453.634 E(kin)=5231.799 temperature=299.518 | | Etotal =-14685.433 grad(E)=26.610 E(BOND)=1892.307 E(ANGL)=1416.064 | | E(DIHE)=2883.939 E(IMPR)=300.382 E(VDW )=923.180 E(ELEC)=-22208.034 | | E(HARM)=0.000 E(CDIH)=13.052 E(NCS )=0.000 E(NOE )=93.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9405.591 E(kin)=5249.341 temperature=300.522 | | Etotal =-14654.932 grad(E)=26.698 E(BOND)=1905.022 E(ANGL)=1404.089 | | E(DIHE)=2877.934 E(IMPR)=294.629 E(VDW )=892.338 E(ELEC)=-22138.495 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=97.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.920 E(kin)=28.206 temperature=1.615 | | Etotal =37.065 grad(E)=0.172 E(BOND)=31.819 E(ANGL)=13.179 | | E(DIHE)=7.158 E(IMPR)=13.782 E(VDW )=20.793 E(ELEC)=44.742 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=3.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9266.101 E(kin)=5278.105 temperature=302.169 | | Etotal =-14544.207 grad(E)=26.873 E(BOND)=1918.973 E(ANGL)=1423.885 | | E(DIHE)=2876.625 E(IMPR)=303.317 E(VDW )=871.324 E(ELEC)=-22048.669 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=98.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.929 E(kin)=42.084 temperature=2.409 | | Etotal =152.824 grad(E)=0.269 E(BOND)=37.328 E(ANGL)=33.829 | | E(DIHE)=6.482 E(IMPR)=27.711 E(VDW )=33.855 E(ELEC)=116.801 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9436.435 E(kin)=5255.982 temperature=300.902 | | Etotal =-14692.417 grad(E)=26.516 E(BOND)=1835.197 E(ANGL)=1430.650 | | E(DIHE)=2853.848 E(IMPR)=278.935 E(VDW )=953.045 E(ELEC)=-22149.827 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=93.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9479.769 E(kin)=5238.866 temperature=299.922 | | Etotal =-14718.635 grad(E)=26.620 E(BOND)=1895.953 E(ANGL)=1392.836 | | E(DIHE)=2870.092 E(IMPR)=285.618 E(VDW )=883.548 E(ELEC)=-22153.636 | | E(HARM)=0.000 E(CDIH)=12.198 E(NCS )=0.000 E(NOE )=94.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.335 E(kin)=31.879 temperature=1.825 | | Etotal =35.296 grad(E)=0.153 E(BOND)=34.582 E(ANGL)=33.622 | | E(DIHE)=10.861 E(IMPR)=10.158 E(VDW )=36.587 E(ELEC)=49.189 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=6.917 | | 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)=-9337.324 E(kin)=5265.025 temperature=301.420 | | Etotal =-14602.349 grad(E)=26.789 E(BOND)=1911.300 E(ANGL)=1413.536 | | E(DIHE)=2874.447 E(IMPR)=297.418 E(VDW )=875.399 E(ELEC)=-22083.658 | | E(HARM)=0.000 E(CDIH)=11.717 E(NCS )=0.000 E(NOE )=97.493 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.767 E(kin)=43.147 temperature=2.470 | | Etotal =150.819 grad(E)=0.265 E(BOND)=38.017 E(ANGL)=36.796 | | E(DIHE)=8.764 E(IMPR)=24.819 E(VDW )=35.264 E(ELEC)=111.131 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9604.954 E(kin)=5213.955 temperature=298.496 | | Etotal =-14818.909 grad(E)=26.574 E(BOND)=1884.639 E(ANGL)=1384.190 | | E(DIHE)=2839.674 E(IMPR)=309.314 E(VDW )=928.797 E(ELEC)=-22271.980 | | E(HARM)=0.000 E(CDIH)=11.699 E(NCS )=0.000 E(NOE )=94.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9514.947 E(kin)=5260.011 temperature=301.133 | | Etotal =-14774.959 grad(E)=26.587 E(BOND)=1900.688 E(ANGL)=1390.800 | | E(DIHE)=2846.572 E(IMPR)=287.469 E(VDW )=915.358 E(ELEC)=-22224.092 | | E(HARM)=0.000 E(CDIH)=10.926 E(NCS )=0.000 E(NOE )=97.320 | | 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)=59.939 E(kin)=24.278 temperature=1.390 | | Etotal =63.896 grad(E)=0.156 E(BOND)=38.347 E(ANGL)=18.672 | | E(DIHE)=7.180 E(IMPR)=11.300 E(VDW )=15.731 E(ELEC)=51.505 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=3.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9381.730 E(kin)=5263.772 temperature=301.348 | | Etotal =-14645.502 grad(E)=26.739 E(BOND)=1908.647 E(ANGL)=1407.852 | | E(DIHE)=2867.478 E(IMPR)=294.930 E(VDW )=885.389 E(ELEC)=-22118.767 | | E(HARM)=0.000 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=97.450 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.684 E(kin)=39.348 temperature=2.253 | | Etotal =153.841 grad(E)=0.258 E(BOND)=38.376 E(ANGL)=34.635 | | E(DIHE)=14.703 E(IMPR)=22.637 E(VDW )=35.971 E(ELEC)=116.720 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00347 0.02727 0.00611 ang. mom. [amu A/ps] : 116510.02867 -32558.82831 36273.99173 kin. ener. [Kcal/mol] : 0.27762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9949.532 E(kin)=4751.565 temperature=272.025 | | Etotal =-14701.097 grad(E)=26.833 E(BOND)=1855.543 E(ANGL)=1426.881 | | E(DIHE)=2839.674 E(IMPR)=413.531 E(VDW )=928.797 E(ELEC)=-22271.980 | | E(HARM)=0.000 E(CDIH)=11.699 E(NCS )=0.000 E(NOE )=94.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10432.237 E(kin)=4809.305 temperature=275.330 | | Etotal =-15241.541 grad(E)=25.795 E(BOND)=1765.292 E(ANGL)=1301.934 | | E(DIHE)=2842.380 E(IMPR)=266.919 E(VDW )=957.703 E(ELEC)=-22478.971 | | E(HARM)=0.000 E(CDIH)=7.289 E(NCS )=0.000 E(NOE )=95.911 | | 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)=-10242.656 E(kin)=4863.014 temperature=278.405 | | Etotal =-15105.670 grad(E)=25.975 E(BOND)=1828.868 E(ANGL)=1328.253 | | E(DIHE)=2847.206 E(IMPR)=279.660 E(VDW )=896.507 E(ELEC)=-22390.744 | | E(HARM)=0.000 E(CDIH)=9.631 E(NCS )=0.000 E(NOE )=94.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.047 E(kin)=41.000 temperature=2.347 | | Etotal =134.093 grad(E)=0.230 E(BOND)=36.643 E(ANGL)=27.543 | | E(DIHE)=7.509 E(IMPR)=24.467 E(VDW )=26.970 E(ELEC)=81.967 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=6.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10489.951 E(kin)=4762.573 temperature=272.655 | | Etotal =-15252.524 grad(E)=25.819 E(BOND)=1805.034 E(ANGL)=1317.350 | | E(DIHE)=2854.511 E(IMPR)=279.496 E(VDW )=1042.341 E(ELEC)=-22662.212 | | E(HARM)=0.000 E(CDIH)=11.967 E(NCS )=0.000 E(NOE )=98.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10469.973 E(kin)=4809.498 temperature=275.341 | | Etotal =-15279.471 grad(E)=25.676 E(BOND)=1799.560 E(ANGL)=1296.879 | | E(DIHE)=2845.815 E(IMPR)=273.366 E(VDW )=948.588 E(ELEC)=-22550.919 | | E(HARM)=0.000 E(CDIH)=10.980 E(NCS )=0.000 E(NOE )=96.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.255 E(kin)=29.765 temperature=1.704 | | Etotal =35.881 grad(E)=0.178 E(BOND)=34.973 E(ANGL)=26.743 | | E(DIHE)=5.783 E(IMPR)=7.916 E(VDW )=58.568 E(ELEC)=65.225 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=11.086 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10356.315 E(kin)=4836.256 temperature=276.873 | | Etotal =-15192.571 grad(E)=25.826 E(BOND)=1814.214 E(ANGL)=1312.566 | | E(DIHE)=2846.511 E(IMPR)=276.513 E(VDW )=922.548 E(ELEC)=-22470.831 | | E(HARM)=0.000 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=95.603 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.005 E(kin)=44.716 temperature=2.560 | | Etotal =131.095 grad(E)=0.254 E(BOND)=38.699 E(ANGL)=31.353 | | E(DIHE)=6.738 E(IMPR)=18.454 E(VDW )=52.506 E(ELEC)=109.089 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=9.061 | | 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 735670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10562.591 E(kin)=4804.522 temperature=275.056 | | Etotal =-15367.113 grad(E)=25.665 E(BOND)=1759.130 E(ANGL)=1292.131 | | E(DIHE)=2856.027 E(IMPR)=265.253 E(VDW )=1011.919 E(ELEC)=-22654.772 | | E(HARM)=0.000 E(CDIH)=10.865 E(NCS )=0.000 E(NOE )=92.335 | | 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)=-10540.070 E(kin)=4813.728 temperature=275.583 | | Etotal =-15353.798 grad(E)=25.594 E(BOND)=1793.286 E(ANGL)=1288.202 | | E(DIHE)=2862.361 E(IMPR)=265.468 E(VDW )=1030.823 E(ELEC)=-22697.041 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=92.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.924 E(kin)=27.078 temperature=1.550 | | Etotal =30.896 grad(E)=0.139 E(BOND)=32.131 E(ANGL)=14.845 | | E(DIHE)=4.835 E(IMPR)=10.710 E(VDW )=15.070 E(ELEC)=27.526 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=5.525 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10417.567 E(kin)=4828.747 temperature=276.443 | | Etotal =-15246.313 grad(E)=25.748 E(BOND)=1807.238 E(ANGL)=1304.445 | | E(DIHE)=2851.794 E(IMPR)=272.831 E(VDW )=958.640 E(ELEC)=-22546.235 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=94.618 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.845 E(kin)=41.112 temperature=2.354 | | Etotal =132.484 grad(E)=0.247 E(BOND)=37.946 E(ANGL)=29.337 | | E(DIHE)=9.690 E(IMPR)=17.099 E(VDW )=67.223 E(ELEC)=139.848 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=8.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10646.664 E(kin)=4826.537 temperature=276.317 | | Etotal =-15473.201 grad(E)=25.570 E(BOND)=1768.388 E(ANGL)=1258.023 | | E(DIHE)=2870.027 E(IMPR)=271.850 E(VDW )=984.462 E(ELEC)=-22731.043 | | E(HARM)=0.000 E(CDIH)=11.740 E(NCS )=0.000 E(NOE )=93.351 | | 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)=-10583.933 E(kin)=4815.255 temperature=275.671 | | Etotal =-15399.188 grad(E)=25.488 E(BOND)=1782.269 E(ANGL)=1283.119 | | E(DIHE)=2868.965 E(IMPR)=267.933 E(VDW )=1022.005 E(ELEC)=-22726.793 | | E(HARM)=0.000 E(CDIH)=9.069 E(NCS )=0.000 E(NOE )=94.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.843 E(kin)=32.805 temperature=1.878 | | Etotal =42.871 grad(E)=0.140 E(BOND)=32.581 E(ANGL)=29.429 | | E(DIHE)=7.681 E(IMPR)=13.401 E(VDW )=24.085 E(ELEC)=36.633 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=6.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10459.158 E(kin)=4825.374 temperature=276.250 | | Etotal =-15284.532 grad(E)=25.683 E(BOND)=1800.996 E(ANGL)=1299.113 | | E(DIHE)=2856.087 E(IMPR)=271.607 E(VDW )=974.481 E(ELEC)=-22591.374 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=94.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.072 E(kin)=39.633 temperature=2.269 | | Etotal =134.184 grad(E)=0.252 E(BOND)=38.239 E(ANGL)=30.778 | | E(DIHE)=11.851 E(IMPR)=16.391 E(VDW )=65.475 E(ELEC)=145.315 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=7.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.01039 0.00767 0.01055 ang. mom. [amu A/ps] :-133187.80006-364647.57642 -99371.70409 kin. ener. [Kcal/mol] : 0.09743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11048.568 E(kin)=4324.992 temperature=247.604 | | Etotal =-15373.560 grad(E)=25.913 E(BOND)=1740.061 E(ANGL)=1297.190 | | E(DIHE)=2870.027 E(IMPR)=360.651 E(VDW )=984.462 E(ELEC)=-22731.043 | | E(HARM)=0.000 E(CDIH)=11.740 E(NCS )=0.000 E(NOE )=93.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11491.736 E(kin)=4438.701 temperature=254.113 | | Etotal =-15930.437 grad(E)=24.581 E(BOND)=1640.591 E(ANGL)=1188.000 | | E(DIHE)=2850.153 E(IMPR)=244.462 E(VDW )=1070.718 E(ELEC)=-23032.291 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=101.202 | | 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)=-11294.037 E(kin)=4422.959 temperature=253.212 | | Etotal =-15716.995 grad(E)=25.036 E(BOND)=1722.043 E(ANGL)=1221.309 | | E(DIHE)=2859.703 E(IMPR)=270.968 E(VDW )=1058.736 E(ELEC)=-22953.407 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=95.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.578 E(kin)=32.862 temperature=1.881 | | Etotal =127.612 grad(E)=0.285 E(BOND)=36.780 E(ANGL)=40.381 | | E(DIHE)=8.174 E(IMPR)=18.234 E(VDW )=27.447 E(ELEC)=98.982 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=6.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11528.760 E(kin)=4355.430 temperature=249.346 | | Etotal =-15884.190 grad(E)=24.586 E(BOND)=1676.961 E(ANGL)=1188.035 | | E(DIHE)=2846.323 E(IMPR)=247.429 E(VDW )=1141.997 E(ELEC)=-23083.591 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=92.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11534.960 E(kin)=4369.110 temperature=250.129 | | Etotal =-15904.069 grad(E)=24.675 E(BOND)=1702.907 E(ANGL)=1206.474 | | E(DIHE)=2856.652 E(IMPR)=248.079 E(VDW )=1125.422 E(ELEC)=-23150.157 | | E(HARM)=0.000 E(CDIH)=10.610 E(NCS )=0.000 E(NOE )=95.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.989 E(kin)=31.320 temperature=1.793 | | Etotal =30.845 grad(E)=0.172 E(BOND)=29.433 E(ANGL)=26.458 | | E(DIHE)=5.669 E(IMPR)=8.242 E(VDW )=24.192 E(ELEC)=39.622 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11414.498 E(kin)=4396.034 temperature=251.671 | | Etotal =-15810.532 grad(E)=24.855 E(BOND)=1712.475 E(ANGL)=1213.891 | | E(DIHE)=2858.177 E(IMPR)=259.524 E(VDW )=1092.079 E(ELEC)=-23051.782 | | E(HARM)=0.000 E(CDIH)=9.332 E(NCS )=0.000 E(NOE )=95.771 | | 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)=153.930 E(kin)=41.897 temperature=2.399 | | Etotal =131.785 grad(E)=0.297 E(BOND)=34.656 E(ANGL)=34.933 | | E(DIHE)=7.197 E(IMPR)=18.199 E(VDW )=42.202 E(ELEC)=123.941 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=5.464 | | 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 740529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11624.001 E(kin)=4359.965 temperature=249.606 | | Etotal =-15983.966 grad(E)=24.581 E(BOND)=1705.979 E(ANGL)=1170.071 | | E(DIHE)=2847.126 E(IMPR)=247.485 E(VDW )=1069.589 E(ELEC)=-23130.722 | | E(HARM)=0.000 E(CDIH)=7.849 E(NCS )=0.000 E(NOE )=98.658 | | 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)=-11589.571 E(kin)=4378.983 temperature=250.695 | | Etotal =-15968.555 grad(E)=24.585 E(BOND)=1692.611 E(ANGL)=1192.329 | | E(DIHE)=2855.029 E(IMPR)=250.778 E(VDW )=1093.071 E(ELEC)=-23152.174 | | E(HARM)=0.000 E(CDIH)=8.164 E(NCS )=0.000 E(NOE )=91.637 | | 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)=36.313 E(kin)=31.133 temperature=1.782 | | Etotal =42.590 grad(E)=0.266 E(BOND)=35.206 E(ANGL)=21.572 | | E(DIHE)=7.279 E(IMPR)=10.514 E(VDW )=32.055 E(ELEC)=35.049 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=5.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11472.856 E(kin)=4390.351 temperature=251.345 | | Etotal =-15863.206 grad(E)=24.765 E(BOND)=1705.854 E(ANGL)=1206.704 | | E(DIHE)=2857.128 E(IMPR)=256.608 E(VDW )=1092.410 E(ELEC)=-23085.246 | | E(HARM)=0.000 E(CDIH)=8.943 E(NCS )=0.000 E(NOE )=94.393 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.813 E(kin)=39.470 temperature=2.260 | | Etotal =133.161 grad(E)=0.314 E(BOND)=36.077 E(ANGL)=32.741 | | E(DIHE)=7.375 E(IMPR)=16.572 E(VDW )=39.116 E(ELEC)=113.534 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=5.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11685.888 E(kin)=4392.939 temperature=251.493 | | Etotal =-16078.828 grad(E)=24.289 E(BOND)=1704.844 E(ANGL)=1188.077 | | E(DIHE)=2836.307 E(IMPR)=262.843 E(VDW )=1184.815 E(ELEC)=-23358.936 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=92.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11647.464 E(kin)=4374.772 temperature=250.453 | | Etotal =-16022.236 grad(E)=24.537 E(BOND)=1688.055 E(ANGL)=1197.996 | | E(DIHE)=2845.134 E(IMPR)=255.068 E(VDW )=1101.075 E(ELEC)=-23209.490 | | E(HARM)=0.000 E(CDIH)=8.944 E(NCS )=0.000 E(NOE )=90.982 | | 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)=16.523 E(kin)=26.306 temperature=1.506 | | Etotal =31.554 grad(E)=0.183 E(BOND)=30.159 E(ANGL)=22.158 | | E(DIHE)=6.568 E(IMPR)=11.729 E(VDW )=36.228 E(ELEC)=62.022 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11516.508 E(kin)=4386.456 temperature=251.122 | | Etotal =-15902.964 grad(E)=24.708 E(BOND)=1701.404 E(ANGL)=1204.527 | | E(DIHE)=2854.130 E(IMPR)=256.223 E(VDW )=1094.576 E(ELEC)=-23116.307 | | E(HARM)=0.000 E(CDIH)=8.943 E(NCS )=0.000 E(NOE )=93.540 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.888 E(kin)=37.242 temperature=2.132 | | Etotal =135.240 grad(E)=0.303 E(BOND)=35.538 E(ANGL)=30.675 | | E(DIHE)=8.863 E(IMPR)=15.518 E(VDW )=38.597 E(ELEC)=116.291 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=6.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.02020 -0.00698 0.01062 ang. mom. [amu A/ps] :-160628.64215-110084.06309 57832.44343 kin. ener. [Kcal/mol] : 0.19939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12004.742 E(kin)=3973.324 temperature=227.471 | | Etotal =-15978.066 grad(E)=24.857 E(BOND)=1679.760 E(ANGL)=1223.826 | | E(DIHE)=2836.307 E(IMPR)=352.940 E(VDW )=1184.815 E(ELEC)=-23358.936 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=92.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12552.701 E(kin)=3973.711 temperature=227.493 | | Etotal =-16526.411 grad(E)=23.523 E(BOND)=1595.097 E(ANGL)=1123.752 | | E(DIHE)=2824.955 E(IMPR)=241.931 E(VDW )=1092.639 E(ELEC)=-23505.452 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=94.388 | | 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)=-12353.268 E(kin)=3996.840 temperature=228.817 | | Etotal =-16350.107 grad(E)=24.022 E(BOND)=1609.117 E(ANGL)=1124.939 | | E(DIHE)=2846.024 E(IMPR)=253.717 E(VDW )=1103.280 E(ELEC)=-23386.567 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=91.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.875 E(kin)=45.434 temperature=2.601 | | Etotal =133.716 grad(E)=0.281 E(BOND)=41.034 E(ANGL)=38.236 | | E(DIHE)=9.090 E(IMPR)=18.419 E(VDW )=32.319 E(ELEC)=54.319 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=6.088 | | 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 743784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12648.822 E(kin)=3953.256 temperature=226.322 | | Etotal =-16602.078 grad(E)=23.402 E(BOND)=1548.229 E(ANGL)=1078.983 | | E(DIHE)=2849.233 E(IMPR)=245.802 E(VDW )=1127.666 E(ELEC)=-23556.640 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=96.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12619.453 E(kin)=3941.296 temperature=225.637 | | Etotal =-16560.749 grad(E)=23.642 E(BOND)=1583.216 E(ANGL)=1082.736 | | E(DIHE)=2845.238 E(IMPR)=243.252 E(VDW )=1148.645 E(ELEC)=-23564.328 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=92.091 | | 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)=35.961 E(kin)=20.959 temperature=1.200 | | Etotal =35.721 grad(E)=0.120 E(BOND)=33.196 E(ANGL)=20.728 | | E(DIHE)=7.766 E(IMPR)=7.151 E(VDW )=27.327 E(ELEC)=57.269 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=5.266 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12486.360 E(kin)=3969.068 temperature=227.227 | | Etotal =-16455.428 grad(E)=23.832 E(BOND)=1596.166 E(ANGL)=1103.838 | | E(DIHE)=2845.631 E(IMPR)=248.484 E(VDW )=1125.962 E(ELEC)=-23475.447 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=91.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.833 E(kin)=44.978 temperature=2.575 | | Etotal =143.772 grad(E)=0.288 E(BOND)=39.504 E(ANGL)=37.298 | | E(DIHE)=8.463 E(IMPR)=14.919 E(VDW )=37.552 E(ELEC)=104.952 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=5.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12763.637 E(kin)=3903.764 temperature=223.488 | | Etotal =-16667.401 grad(E)=23.608 E(BOND)=1574.864 E(ANGL)=1064.252 | | E(DIHE)=2848.435 E(IMPR)=233.197 E(VDW )=1215.793 E(ELEC)=-23700.846 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=90.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12671.328 E(kin)=3943.923 temperature=225.788 | | Etotal =-16615.251 grad(E)=23.576 E(BOND)=1584.498 E(ANGL)=1084.255 | | E(DIHE)=2849.024 E(IMPR)=232.209 E(VDW )=1193.811 E(ELEC)=-23660.817 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=92.827 | | 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)=46.813 E(kin)=28.301 temperature=1.620 | | Etotal =61.072 grad(E)=0.173 E(BOND)=30.024 E(ANGL)=21.389 | | E(DIHE)=4.506 E(IMPR)=9.879 E(VDW )=27.915 E(ELEC)=63.266 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=5.154 | | 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)=-12548.016 E(kin)=3960.686 temperature=226.747 | | Etotal =-16508.703 grad(E)=23.746 E(BOND)=1592.277 E(ANGL)=1097.310 | | E(DIHE)=2846.762 E(IMPR)=243.059 E(VDW )=1148.579 E(ELEC)=-23537.237 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=92.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.512 E(kin)=41.907 temperature=2.399 | | Etotal =143.875 grad(E)=0.282 E(BOND)=37.029 E(ANGL)=34.134 | | E(DIHE)=7.555 E(IMPR)=15.485 E(VDW )=47.147 E(ELEC)=127.724 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=5.559 | | 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 748862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12806.513 E(kin)=3961.650 temperature=226.802 | | Etotal =-16768.164 grad(E)=23.370 E(BOND)=1597.905 E(ANGL)=1062.810 | | E(DIHE)=2834.795 E(IMPR)=225.976 E(VDW )=1172.551 E(ELEC)=-23769.879 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=96.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12768.851 E(kin)=3936.362 temperature=225.355 | | Etotal =-16705.213 grad(E)=23.442 E(BOND)=1584.379 E(ANGL)=1072.985 | | E(DIHE)=2838.664 E(IMPR)=231.134 E(VDW )=1203.953 E(ELEC)=-23738.068 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=94.106 | | 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)=13.274 E(kin)=21.302 temperature=1.220 | | Etotal =27.667 grad(E)=0.115 E(BOND)=30.362 E(ANGL)=22.817 | | E(DIHE)=7.110 E(IMPR)=8.891 E(VDW )=20.165 E(ELEC)=36.242 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12603.225 E(kin)=3954.605 temperature=226.399 | | Etotal =-16557.830 grad(E)=23.670 E(BOND)=1590.302 E(ANGL)=1091.229 | | E(DIHE)=2844.738 E(IMPR)=240.078 E(VDW )=1162.422 E(ELEC)=-23587.445 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=92.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.778 E(kin)=39.262 temperature=2.248 | | Etotal =151.515 grad(E)=0.284 E(BOND)=35.644 E(ANGL)=33.391 | | E(DIHE)=8.231 E(IMPR)=15.042 E(VDW )=48.412 E(ELEC)=141.866 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=5.016 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00703 -0.01686 -0.01796 ang. mom. [amu A/ps] : 15204.58516 201030.47783-118774.68180 kin. ener. [Kcal/mol] : 0.22974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13253.234 E(kin)=3487.409 temperature=199.652 | | Etotal =-16740.643 grad(E)=23.485 E(BOND)=1573.226 E(ANGL)=1095.509 | | E(DIHE)=2834.795 E(IMPR)=245.477 E(VDW )=1172.551 E(ELEC)=-23769.879 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=96.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13630.775 E(kin)=3532.005 temperature=202.205 | | Etotal =-17162.780 grad(E)=22.612 E(BOND)=1532.207 E(ANGL)=981.488 | | E(DIHE)=2841.172 E(IMPR)=218.105 E(VDW )=1269.404 E(ELEC)=-24105.258 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=91.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13466.391 E(kin)=3540.586 temperature=202.697 | | Etotal =-17006.976 grad(E)=22.871 E(BOND)=1525.986 E(ANGL)=1027.491 | | E(DIHE)=2842.195 E(IMPR)=213.850 E(VDW )=1217.096 E(ELEC)=-23930.127 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=89.249 | | 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 50 steps ----------------------- | E(kin)+E(total)=115.340 E(kin)=23.149 temperature=1.325 | | Etotal =106.293 grad(E)=0.229 E(BOND)=29.683 E(ANGL)=26.343 | | E(DIHE)=3.476 E(IMPR)=9.999 E(VDW )=27.205 E(ELEC)=103.140 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=4.931 | | 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 752813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13773.651 E(kin)=3497.603 temperature=200.236 | | Etotal =-17271.254 grad(E)=22.593 E(BOND)=1529.977 E(ANGL)=1026.547 | | E(DIHE)=2831.589 E(IMPR)=219.161 E(VDW )=1354.467 E(ELEC)=-24335.429 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=94.251 | | 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)=-13701.920 E(kin)=3510.230 temperature=200.959 | | Etotal =-17212.150 grad(E)=22.496 E(BOND)=1500.273 E(ANGL)=1003.963 | | E(DIHE)=2840.096 E(IMPR)=211.083 E(VDW )=1333.948 E(ELEC)=-24200.374 | | E(HARM)=0.000 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=90.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.092 E(kin)=21.128 temperature=1.210 | | Etotal =39.683 grad(E)=0.113 E(BOND)=23.475 E(ANGL)=17.634 | | E(DIHE)=4.718 E(IMPR)=7.244 E(VDW )=36.832 E(ELEC)=87.620 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=2.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13584.155 E(kin)=3525.408 temperature=201.828 | | Etotal =-17109.563 grad(E)=22.683 E(BOND)=1513.129 E(ANGL)=1015.727 | | E(DIHE)=2841.145 E(IMPR)=212.466 E(VDW )=1275.522 E(ELEC)=-24065.251 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=90.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.147 E(kin)=26.861 temperature=1.538 | | Etotal =130.232 grad(E)=0.261 E(BOND)=29.688 E(ANGL)=25.315 | | E(DIHE)=4.275 E(IMPR)=8.840 E(VDW )=66.798 E(ELEC)=165.577 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=4.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13820.568 E(kin)=3514.208 temperature=201.187 | | Etotal =-17334.776 grad(E)=22.278 E(BOND)=1472.712 E(ANGL)=1004.146 | | E(DIHE)=2816.257 E(IMPR)=207.396 E(VDW )=1324.196 E(ELEC)=-24269.615 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=102.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13809.786 E(kin)=3499.478 temperature=200.343 | | Etotal =-17309.265 grad(E)=22.298 E(BOND)=1490.178 E(ANGL)=994.289 | | E(DIHE)=2828.865 E(IMPR)=209.674 E(VDW )=1333.854 E(ELEC)=-24266.976 | | E(HARM)=0.000 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=93.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.386 E(kin)=25.375 temperature=1.453 | | Etotal =24.769 grad(E)=0.168 E(BOND)=25.274 E(ANGL)=19.787 | | E(DIHE)=5.170 E(IMPR)=6.372 E(VDW )=5.769 E(ELEC)=32.330 | | E(HARM)=0.000 E(CDIH)=1.853 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13659.366 E(kin)=3516.765 temperature=201.333 | | Etotal =-17176.130 grad(E)=22.555 E(BOND)=1505.479 E(ANGL)=1008.581 | | E(DIHE)=2837.052 E(IMPR)=211.535 E(VDW )=1294.966 E(ELEC)=-24132.492 | | E(HARM)=0.000 E(CDIH)=7.686 E(NCS )=0.000 E(NOE )=91.063 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.431 E(kin)=29.070 temperature=1.664 | | Etotal =142.737 grad(E)=0.296 E(BOND)=30.291 E(ANGL)=25.688 | | E(DIHE)=7.389 E(IMPR)=8.207 E(VDW )=61.171 E(ELEC)=166.339 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=6.016 | | 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 754398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13774.424 E(kin)=3536.086 temperature=202.439 | | Etotal =-17310.510 grad(E)=22.283 E(BOND)=1468.529 E(ANGL)=998.321 | | E(DIHE)=2841.437 E(IMPR)=208.129 E(VDW )=1293.265 E(ELEC)=-24208.618 | | E(HARM)=0.000 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=80.127 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13805.853 E(kin)=3488.339 temperature=199.706 | | Etotal =-17294.191 grad(E)=22.290 E(BOND)=1488.082 E(ANGL)=1000.456 | | E(DIHE)=2840.368 E(IMPR)=209.434 E(VDW )=1295.873 E(ELEC)=-24224.546 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=88.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.129 E(kin)=19.880 temperature=1.138 | | Etotal =24.797 grad(E)=0.149 E(BOND)=29.453 E(ANGL)=19.859 | | E(DIHE)=5.525 E(IMPR)=8.029 E(VDW )=15.005 E(ELEC)=33.607 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=7.667 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13695.987 E(kin)=3509.658 temperature=200.926 | | Etotal =-17205.646 grad(E)=22.489 E(BOND)=1501.130 E(ANGL)=1006.550 | | E(DIHE)=2837.881 E(IMPR)=211.010 E(VDW )=1295.193 E(ELEC)=-24155.506 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=90.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.158 E(kin)=29.734 temperature=1.702 | | Etotal =134.341 grad(E)=0.290 E(BOND)=31.013 E(ANGL)=24.614 | | E(DIHE)=7.117 E(IMPR)=8.214 E(VDW )=53.506 E(ELEC)=150.408 | | E(HARM)=0.000 E(CDIH)=1.766 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.00985 -0.00022 -0.01646 ang. mom. [amu A/ps] : 87170.57998 54181.49883 361491.22490 kin. ener. [Kcal/mol] : 0.12880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14317.608 E(kin)=2970.895 temperature=170.082 | | Etotal =-17288.503 grad(E)=22.371 E(BOND)=1448.070 E(ANGL)=1030.360 | | E(DIHE)=2841.437 E(IMPR)=218.557 E(VDW )=1293.265 E(ELEC)=-24208.618 | | E(HARM)=0.000 E(CDIH)=8.298 E(NCS )=0.000 E(NOE )=80.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14705.760 E(kin)=3063.442 temperature=175.380 | | Etotal =-17769.202 grad(E)=21.421 E(BOND)=1413.742 E(ANGL)=899.400 | | E(DIHE)=2825.385 E(IMPR)=186.595 E(VDW )=1329.998 E(ELEC)=-24525.586 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=96.101 | | 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)=-14533.413 E(kin)=3106.242 temperature=177.831 | | Etotal =-17639.655 grad(E)=21.437 E(BOND)=1420.197 E(ANGL)=913.873 | | E(DIHE)=2832.183 E(IMPR)=200.345 E(VDW )=1277.203 E(ELEC)=-24380.917 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=91.009 | | 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)=132.238 E(kin)=31.749 temperature=1.818 | | Etotal =124.166 grad(E)=0.341 E(BOND)=25.781 E(ANGL)=30.599 | | E(DIHE)=9.417 E(IMPR)=11.141 E(VDW )=23.290 E(ELEC)=93.467 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14791.281 E(kin)=3072.170 temperature=175.880 | | Etotal =-17863.451 grad(E)=20.987 E(BOND)=1416.056 E(ANGL)=887.190 | | E(DIHE)=2818.423 E(IMPR)=200.560 E(VDW )=1400.632 E(ELEC)=-24683.983 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=91.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14758.671 E(kin)=3066.949 temperature=175.581 | | Etotal =-17825.620 grad(E)=21.050 E(BOND)=1403.777 E(ANGL)=883.316 | | E(DIHE)=2826.364 E(IMPR)=192.929 E(VDW )=1373.023 E(ELEC)=-24601.253 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=89.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.243 E(kin)=16.999 temperature=0.973 | | Etotal =26.020 grad(E)=0.211 E(BOND)=28.088 E(ANGL)=15.121 | | E(DIHE)=4.057 E(IMPR)=6.327 E(VDW )=22.337 E(ELEC)=54.751 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14646.042 E(kin)=3086.595 temperature=176.706 | | Etotal =-17732.637 grad(E)=21.244 E(BOND)=1411.987 E(ANGL)=898.595 | | E(DIHE)=2829.273 E(IMPR)=196.637 E(VDW )=1325.113 E(ELEC)=-24491.085 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=90.474 | | 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)=147.228 E(kin)=32.163 temperature=1.841 | | Etotal =129.201 grad(E)=0.343 E(BOND)=28.181 E(ANGL)=28.564 | | E(DIHE)=7.812 E(IMPR)=9.789 E(VDW )=53.066 E(ELEC)=134.178 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=5.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14821.847 E(kin)=3101.945 temperature=177.585 | | Etotal =-17923.792 grad(E)=20.705 E(BOND)=1369.816 E(ANGL)=869.350 | | E(DIHE)=2833.728 E(IMPR)=189.891 E(VDW )=1396.135 E(ELEC)=-24678.533 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=89.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14805.337 E(kin)=3060.886 temperature=175.234 | | Etotal =-17866.222 grad(E)=20.976 E(BOND)=1393.034 E(ANGL)=889.857 | | E(DIHE)=2834.027 E(IMPR)=187.678 E(VDW )=1381.882 E(ELEC)=-24650.940 | | E(HARM)=0.000 E(CDIH)=7.215 E(NCS )=0.000 E(NOE )=91.024 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.243 E(kin)=13.799 temperature=0.790 | | Etotal =16.043 grad(E)=0.120 E(BOND)=29.735 E(ANGL)=15.842 | | E(DIHE)=5.835 E(IMPR)=8.435 E(VDW )=19.691 E(ELEC)=34.993 | | E(HARM)=0.000 E(CDIH)=1.829 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14699.140 E(kin)=3078.025 temperature=176.215 | | Etotal =-17777.166 grad(E)=21.154 E(BOND)=1405.670 E(ANGL)=895.682 | | E(DIHE)=2830.858 E(IMPR)=193.651 E(VDW )=1344.036 E(ELEC)=-24544.370 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=90.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.784 E(kin)=30.000 temperature=1.717 | | Etotal =123.207 grad(E)=0.315 E(BOND)=30.067 E(ANGL)=25.388 | | E(DIHE)=7.554 E(IMPR)=10.268 E(VDW )=52.180 E(ELEC)=134.496 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=4.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14899.126 E(kin)=3042.899 temperature=174.204 | | Etotal =-17942.025 grad(E)=20.993 E(BOND)=1373.985 E(ANGL)=893.998 | | E(DIHE)=2828.885 E(IMPR)=190.829 E(VDW )=1387.866 E(ELEC)=-24713.899 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=90.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14864.211 E(kin)=3065.268 temperature=175.485 | | Etotal =-17929.480 grad(E)=20.906 E(BOND)=1392.158 E(ANGL)=879.371 | | E(DIHE)=2830.975 E(IMPR)=191.633 E(VDW )=1397.381 E(ELEC)=-24716.944 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=89.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.261 E(kin)=15.405 temperature=0.882 | | Etotal =24.397 grad(E)=0.109 E(BOND)=25.161 E(ANGL)=11.285 | | E(DIHE)=2.996 E(IMPR)=7.344 E(VDW )=20.251 E(ELEC)=32.478 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=6.661 | | 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)=-14740.408 E(kin)=3074.836 temperature=176.033 | | Etotal =-17815.244 grad(E)=21.092 E(BOND)=1402.292 E(ANGL)=891.604 | | E(DIHE)=2830.887 E(IMPR)=193.146 E(VDW )=1357.372 E(ELEC)=-24587.514 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=90.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.475 E(kin)=27.656 temperature=1.583 | | Etotal =126.031 grad(E)=0.299 E(BOND)=29.504 E(ANGL)=23.772 | | E(DIHE)=6.711 E(IMPR)=9.660 E(VDW )=51.751 E(ELEC)=139.337 | | E(HARM)=0.000 E(CDIH)=1.684 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.01231 -0.01147 0.00632 ang. mom. [amu A/ps] : -61612.36894 20463.68188-240522.45649 kin. ener. [Kcal/mol] : 0.11310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15282.154 E(kin)=2631.244 temperature=150.637 | | Etotal =-17913.398 grad(E)=21.148 E(BOND)=1363.227 E(ANGL)=924.173 | | E(DIHE)=2828.885 E(IMPR)=200.039 E(VDW )=1387.866 E(ELEC)=-24713.899 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=90.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15714.640 E(kin)=2643.935 temperature=151.364 | | Etotal =-18358.574 grad(E)=19.737 E(BOND)=1312.562 E(ANGL)=783.714 | | E(DIHE)=2839.925 E(IMPR)=171.996 E(VDW )=1396.146 E(ELEC)=-24956.386 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=86.002 | | 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)=-15550.934 E(kin)=2672.714 temperature=153.011 | | Etotal =-18223.647 grad(E)=20.120 E(BOND)=1326.970 E(ANGL)=821.638 | | E(DIHE)=2828.422 E(IMPR)=181.692 E(VDW )=1357.894 E(ELEC)=-24838.336 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=91.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.397 E(kin)=32.515 temperature=1.861 | | Etotal =116.124 grad(E)=0.339 E(BOND)=25.854 E(ANGL)=27.379 | | E(DIHE)=6.832 E(IMPR)=8.210 E(VDW )=17.431 E(ELEC)=66.462 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=4.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15795.191 E(kin)=2635.274 temperature=150.868 | | Etotal =-18430.466 grad(E)=19.603 E(BOND)=1323.231 E(ANGL)=778.285 | | E(DIHE)=2826.776 E(IMPR)=184.722 E(VDW )=1448.041 E(ELEC)=-25089.936 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=93.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15775.160 E(kin)=2629.665 temperature=150.547 | | Etotal =-18404.825 grad(E)=19.684 E(BOND)=1305.792 E(ANGL)=792.791 | | E(DIHE)=2833.076 E(IMPR)=177.786 E(VDW )=1410.718 E(ELEC)=-25022.712 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=91.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.883 E(kin)=18.455 temperature=1.057 | | Etotal =26.106 grad(E)=0.184 E(BOND)=18.098 E(ANGL)=14.722 | | E(DIHE)=4.376 E(IMPR)=5.526 E(VDW )=14.602 E(ELEC)=24.650 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=4.936 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15663.047 E(kin)=2651.189 temperature=151.779 | | Etotal =-18314.236 grad(E)=19.902 E(BOND)=1316.381 E(ANGL)=807.215 | | E(DIHE)=2830.749 E(IMPR)=179.739 E(VDW )=1384.306 E(ELEC)=-24930.524 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=91.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.650 E(kin)=34.091 temperature=1.952 | | Etotal =123.651 grad(E)=0.349 E(BOND)=24.701 E(ANGL)=26.291 | | E(DIHE)=6.191 E(IMPR)=7.265 E(VDW )=30.921 E(ELEC)=104.933 | | E(HARM)=0.000 E(CDIH)=1.282 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 | ------------------------------------------------------------------------------- NBONDS: found 762447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15879.441 E(kin)=2629.132 temperature=150.516 | | Etotal =-18508.573 grad(E)=19.194 E(BOND)=1314.534 E(ANGL)=777.012 | | E(DIHE)=2820.411 E(IMPR)=170.443 E(VDW )=1479.277 E(ELEC)=-25167.112 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=90.075 | | 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)=-15858.333 E(kin)=2629.784 temperature=150.554 | | Etotal =-18488.117 grad(E)=19.532 E(BOND)=1301.732 E(ANGL)=782.482 | | E(DIHE)=2824.457 E(IMPR)=173.760 E(VDW )=1488.320 E(ELEC)=-25155.163 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=89.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.011 E(kin)=18.886 temperature=1.081 | | Etotal =24.438 grad(E)=0.187 E(BOND)=15.217 E(ANGL)=14.584 | | E(DIHE)=5.103 E(IMPR)=6.422 E(VDW )=31.368 E(ELEC)=30.827 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=4.511 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15728.142 E(kin)=2644.054 temperature=151.371 | | Etotal =-18372.197 grad(E)=19.779 E(BOND)=1311.498 E(ANGL)=798.970 | | E(DIHE)=2828.652 E(IMPR)=177.746 E(VDW )=1418.977 E(ELEC)=-25005.403 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=90.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.132 E(kin)=31.552 temperature=1.806 | | Etotal =130.809 grad(E)=0.351 E(BOND)=23.057 E(ANGL)=25.839 | | E(DIHE)=6.560 E(IMPR)=7.542 E(VDW )=58.048 E(ELEC)=137.373 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=4.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15872.455 E(kin)=2627.074 temperature=150.399 | | Etotal =-18499.529 grad(E)=19.383 E(BOND)=1317.287 E(ANGL)=773.349 | | E(DIHE)=2828.985 E(IMPR)=174.749 E(VDW )=1450.865 E(ELEC)=-25135.504 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=84.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15865.149 E(kin)=2619.882 temperature=149.987 | | Etotal =-18485.031 grad(E)=19.517 E(BOND)=1308.026 E(ANGL)=781.746 | | E(DIHE)=2819.183 E(IMPR)=176.129 E(VDW )=1479.642 E(ELEC)=-25144.513 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=87.973 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.959 E(kin)=16.712 temperature=0.957 | | Etotal =19.048 grad(E)=0.162 E(BOND)=16.999 E(ANGL)=11.129 | | E(DIHE)=5.995 E(IMPR)=6.372 E(VDW )=17.268 E(ELEC)=16.049 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15762.394 E(kin)=2638.011 temperature=151.025 | | Etotal =-18400.405 grad(E)=19.713 E(BOND)=1310.630 E(ANGL)=794.664 | | E(DIHE)=2826.285 E(IMPR)=177.342 E(VDW )=1434.143 E(ELEC)=-25040.181 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=90.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.384 E(kin)=30.431 temperature=1.742 | | Etotal =123.738 grad(E)=0.335 E(BOND)=21.754 E(ANGL)=24.235 | | E(DIHE)=7.620 E(IMPR)=7.301 E(VDW )=57.374 E(ELEC)=133.590 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=4.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.02306 0.00287 -0.00335 ang. mom. [amu A/ps] : 221152.10089 107426.82619 100192.22678 kin. ener. [Kcal/mol] : 0.19301 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16291.791 E(kin)=2174.926 temperature=124.513 | | Etotal =-18466.717 grad(E)=19.581 E(BOND)=1317.287 E(ANGL)=799.964 | | E(DIHE)=2828.985 E(IMPR)=180.946 E(VDW )=1450.865 E(ELEC)=-25135.504 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=84.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16731.702 E(kin)=2240.820 temperature=128.286 | | Etotal =-18972.521 grad(E)=17.536 E(BOND)=1226.867 E(ANGL)=672.116 | | E(DIHE)=2823.593 E(IMPR)=152.532 E(VDW )=1449.744 E(ELEC)=-25400.585 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=97.218 | | 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)=-16573.927 E(kin)=2237.607 temperature=128.102 | | Etotal =-18811.534 grad(E)=18.167 E(BOND)=1219.924 E(ANGL)=708.025 | | E(DIHE)=2821.701 E(IMPR)=159.798 E(VDW )=1452.077 E(ELEC)=-25268.130 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=88.898 | | 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)=128.494 E(kin)=35.262 temperature=2.019 | | Etotal =104.382 grad(E)=0.380 E(BOND)=20.036 E(ANGL)=26.053 | | E(DIHE)=4.891 E(IMPR)=9.003 E(VDW )=18.143 E(ELEC)=80.475 | | E(HARM)=0.000 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16831.313 E(kin)=2183.474 temperature=125.003 | | Etotal =-19014.787 grad(E)=17.513 E(BOND)=1214.573 E(ANGL)=652.018 | | E(DIHE)=2838.668 E(IMPR)=150.142 E(VDW )=1575.409 E(ELEC)=-25539.780 | | E(HARM)=0.000 E(CDIH)=6.402 E(NCS )=0.000 E(NOE )=87.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16806.119 E(kin)=2194.131 temperature=125.613 | | Etotal =-19000.251 grad(E)=17.741 E(BOND)=1199.180 E(ANGL)=677.849 | | E(DIHE)=2828.221 E(IMPR)=155.963 E(VDW )=1553.553 E(ELEC)=-25509.826 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=88.316 | | 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)=30.137 E(kin)=17.710 temperature=1.014 | | Etotal =26.690 grad(E)=0.223 E(BOND)=19.803 E(ANGL)=14.779 | | E(DIHE)=5.989 E(IMPR)=6.694 E(VDW )=46.388 E(ELEC)=64.782 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=2.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16690.023 E(kin)=2215.869 temperature=126.857 | | Etotal =-18905.892 grad(E)=17.954 E(BOND)=1209.552 E(ANGL)=692.937 | | E(DIHE)=2824.961 E(IMPR)=157.881 E(VDW )=1502.815 E(ELEC)=-25388.978 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=88.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.956 E(kin)=35.370 temperature=2.025 | | Etotal =121.274 grad(E)=0.378 E(BOND)=22.459 E(ANGL)=26.004 | | E(DIHE)=6.366 E(IMPR)=8.161 E(VDW )=61.765 E(ELEC)=141.212 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=3.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16829.407 E(kin)=2188.065 temperature=125.266 | | Etotal =-19017.473 grad(E)=17.646 E(BOND)=1173.300 E(ANGL)=695.410 | | E(DIHE)=2829.606 E(IMPR)=154.325 E(VDW )=1528.205 E(ELEC)=-25492.547 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=88.526 | | 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)=-16838.953 E(kin)=2183.603 temperature=125.010 | | Etotal =-19022.556 grad(E)=17.647 E(BOND)=1194.376 E(ANGL)=684.009 | | E(DIHE)=2835.545 E(IMPR)=152.675 E(VDW )=1542.349 E(ELEC)=-25526.250 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=88.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.296 E(kin)=13.617 temperature=0.780 | | Etotal =15.029 grad(E)=0.123 E(BOND)=16.359 E(ANGL)=12.640 | | E(DIHE)=2.813 E(IMPR)=4.083 E(VDW )=14.053 E(ELEC)=20.490 | | E(HARM)=0.000 E(CDIH)=0.926 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)=-16739.667 E(kin)=2205.114 temperature=126.242 | | Etotal =-18944.780 grad(E)=17.852 E(BOND)=1204.493 E(ANGL)=689.961 | | E(DIHE)=2828.489 E(IMPR)=156.146 E(VDW )=1515.993 E(ELEC)=-25434.735 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=88.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.513 E(kin)=33.574 temperature=1.922 | | Etotal =113.599 grad(E)=0.348 E(BOND)=21.832 E(ANGL)=22.842 | | E(DIHE)=7.386 E(IMPR)=7.482 E(VDW )=54.373 E(ELEC)=132.745 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16854.748 E(kin)=2180.687 temperature=124.843 | | Etotal =-19035.435 grad(E)=17.457 E(BOND)=1184.620 E(ANGL)=690.683 | | E(DIHE)=2823.990 E(IMPR)=152.511 E(VDW )=1595.368 E(ELEC)=-25582.341 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=93.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16845.897 E(kin)=2186.126 temperature=125.155 | | Etotal =-19032.024 grad(E)=17.618 E(BOND)=1194.046 E(ANGL)=684.840 | | E(DIHE)=2823.435 E(IMPR)=158.677 E(VDW )=1566.806 E(ELEC)=-25553.087 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=87.024 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.283 E(kin)=11.632 temperature=0.666 | | Etotal =12.861 grad(E)=0.079 E(BOND)=12.051 E(ANGL)=8.717 | | E(DIHE)=2.110 E(IMPR)=7.325 E(VDW )=25.635 E(ELEC)=38.105 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16766.224 E(kin)=2200.367 temperature=125.970 | | Etotal =-18966.591 grad(E)=17.793 E(BOND)=1201.881 E(ANGL)=688.681 | | E(DIHE)=2827.226 E(IMPR)=156.778 E(VDW )=1528.696 E(ELEC)=-25464.323 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=88.153 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.174 E(kin)=30.771 temperature=1.762 | | Etotal =105.580 grad(E)=0.320 E(BOND)=20.353 E(ANGL)=20.378 | | E(DIHE)=6.842 E(IMPR)=7.523 E(VDW )=53.532 E(ELEC)=127.300 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=3.122 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.01186 0.00298 0.01578 ang. mom. [amu A/ps] : -32322.09986 -65116.77622 111895.00111 kin. ener. [Kcal/mol] : 0.13956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17262.948 E(kin)=1749.415 temperature=100.153 | | Etotal =-19012.362 grad(E)=17.584 E(BOND)=1184.620 E(ANGL)=713.756 | | E(DIHE)=2823.990 E(IMPR)=152.511 E(VDW )=1595.368 E(ELEC)=-25582.341 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=93.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17730.808 E(kin)=1771.883 temperature=101.439 | | Etotal =-19502.692 grad(E)=15.870 E(BOND)=1092.843 E(ANGL)=590.353 | | E(DIHE)=2824.325 E(IMPR)=124.645 E(VDW )=1565.964 E(ELEC)=-25790.350 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=84.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17556.578 E(kin)=1804.115 temperature=103.285 | | Etotal =-19360.693 grad(E)=16.238 E(BOND)=1113.651 E(ANGL)=617.696 | | E(DIHE)=2821.023 E(IMPR)=136.434 E(VDW )=1549.562 E(ELEC)=-25692.599 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=87.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.867 E(kin)=32.608 temperature=1.867 | | Etotal =116.820 grad(E)=0.390 E(BOND)=30.349 E(ANGL)=26.113 | | E(DIHE)=3.543 E(IMPR)=5.220 E(VDW )=20.293 E(ELEC)=57.083 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=3.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17795.899 E(kin)=1765.316 temperature=101.063 | | Etotal =-19561.215 grad(E)=15.522 E(BOND)=1112.146 E(ANGL)=567.296 | | E(DIHE)=2816.928 E(IMPR)=132.999 E(VDW )=1641.511 E(ELEC)=-25923.720 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=86.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17773.911 E(kin)=1754.141 temperature=100.424 | | Etotal =-19528.052 grad(E)=15.765 E(BOND)=1092.270 E(ANGL)=586.474 | | E(DIHE)=2822.747 E(IMPR)=131.377 E(VDW )=1609.786 E(ELEC)=-25865.701 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=89.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.965 E(kin)=14.415 temperature=0.825 | | Etotal =18.758 grad(E)=0.200 E(BOND)=20.381 E(ANGL)=11.170 | | E(DIHE)=4.179 E(IMPR)=4.419 E(VDW )=25.233 E(ELEC)=38.576 | | E(HARM)=0.000 E(CDIH)=1.081 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 100 steps ----------------------------- | E(kin)+E(total)=-17665.245 E(kin)=1779.128 temperature=101.854 | | Etotal =-19444.373 grad(E)=16.002 E(BOND)=1102.961 E(ANGL)=602.085 | | E(DIHE)=2821.885 E(IMPR)=133.905 E(VDW )=1579.674 E(ELEC)=-25779.150 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=88.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.843 E(kin)=35.495 temperature=2.032 | | Etotal =118.329 grad(E)=0.390 E(BOND)=27.973 E(ANGL)=25.437 | | E(DIHE)=3.969 E(IMPR)=5.457 E(VDW )=37.829 E(ELEC)=99.319 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=3.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17817.188 E(kin)=1771.367 temperature=101.410 | | Etotal =-19588.556 grad(E)=15.412 E(BOND)=1098.466 E(ANGL)=576.208 | | E(DIHE)=2820.695 E(IMPR)=117.570 E(VDW )=1606.703 E(ELEC)=-25905.791 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=92.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17808.863 E(kin)=1749.420 temperature=100.153 | | Etotal =-19558.284 grad(E)=15.697 E(BOND)=1090.529 E(ANGL)=572.392 | | E(DIHE)=2815.047 E(IMPR)=130.902 E(VDW )=1608.288 E(ELEC)=-25870.980 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=90.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.454 E(kin)=13.444 temperature=0.770 | | Etotal =14.182 grad(E)=0.144 E(BOND)=22.550 E(ANGL)=14.459 | | E(DIHE)=2.885 E(IMPR)=5.060 E(VDW )=13.138 E(ELEC)=24.979 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17713.118 E(kin)=1769.226 temperature=101.287 | | Etotal =-19482.343 grad(E)=15.900 E(BOND)=1098.817 E(ANGL)=592.187 | | E(DIHE)=2819.606 E(IMPR)=132.904 E(VDW )=1589.212 E(ELEC)=-25809.760 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=89.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.453 E(kin)=33.110 temperature=1.896 | | Etotal =110.838 grad(E)=0.359 E(BOND)=26.935 E(ANGL)=26.400 | | E(DIHE)=4.865 E(IMPR)=5.513 E(VDW )=34.547 E(ELEC)=93.049 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=4.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17804.782 E(kin)=1745.734 temperature=99.942 | | Etotal =-19550.516 grad(E)=15.844 E(BOND)=1115.785 E(ANGL)=605.455 | | E(DIHE)=2814.686 E(IMPR)=128.016 E(VDW )=1627.798 E(ELEC)=-25935.187 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=87.301 | | 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)=-17799.201 E(kin)=1745.079 temperature=99.905 | | Etotal =-19544.280 grad(E)=15.717 E(BOND)=1090.611 E(ANGL)=583.361 | | E(DIHE)=2818.362 E(IMPR)=128.417 E(VDW )=1601.695 E(ELEC)=-25859.496 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=87.538 | | 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)=7.873 E(kin)=14.523 temperature=0.831 | | Etotal =14.084 grad(E)=0.147 E(BOND)=25.381 E(ANGL)=12.752 | | E(DIHE)=3.030 E(IMPR)=5.630 E(VDW )=9.855 E(ELEC)=28.467 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=3.415 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17734.638 E(kin)=1763.189 temperature=100.942 | | Etotal =-19497.827 grad(E)=15.854 E(BOND)=1096.765 E(ANGL)=589.981 | | E(DIHE)=2819.295 E(IMPR)=131.782 E(VDW )=1592.333 E(ELEC)=-25822.194 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=88.666 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.626 E(kin)=31.373 temperature=1.796 | | Etotal =99.913 grad(E)=0.329 E(BOND)=26.792 E(ANGL)=24.041 | | E(DIHE)=4.510 E(IMPR)=5.873 E(VDW )=30.799 E(ELEC)=84.617 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=4.012 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.01476 0.01288 -0.02232 ang. mom. [amu A/ps] : -43089.87835 44006.78020 -77833.79442 kin. ener. [Kcal/mol] : 0.30885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18246.788 E(kin)=1303.728 temperature=74.638 | | Etotal =-19550.516 grad(E)=15.844 E(BOND)=1115.785 E(ANGL)=605.455 | | E(DIHE)=2814.686 E(IMPR)=128.016 E(VDW )=1627.798 E(ELEC)=-25935.187 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=87.301 | | 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 771550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18704.093 E(kin)=1337.409 temperature=76.566 | | Etotal =-20041.502 grad(E)=13.800 E(BOND)=1013.069 E(ANGL)=485.701 | | E(DIHE)=2809.584 E(IMPR)=103.727 E(VDW )=1683.939 E(ELEC)=-26236.471 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=93.291 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18528.793 E(kin)=1366.097 temperature=78.208 | | Etotal =-19894.890 grad(E)=14.307 E(BOND)=1008.347 E(ANGL)=517.224 | | E(DIHE)=2813.043 E(IMPR)=113.359 E(VDW )=1610.540 E(ELEC)=-26050.654 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=87.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.314 E(kin)=29.168 temperature=1.670 | | Etotal =118.654 grad(E)=0.402 E(BOND)=31.462 E(ANGL)=24.973 | | E(DIHE)=3.701 E(IMPR)=5.850 E(VDW )=33.928 E(ELEC)=101.846 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=2.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18763.114 E(kin)=1314.284 temperature=75.242 | | Etotal =-20077.397 grad(E)=13.801 E(BOND)=1025.880 E(ANGL)=464.248 | | E(DIHE)=2807.338 E(IMPR)=104.078 E(VDW )=1723.783 E(ELEC)=-26298.415 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=89.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18741.841 E(kin)=1316.680 temperature=75.379 | | Etotal =-20058.520 grad(E)=13.780 E(BOND)=989.182 E(ANGL)=488.283 | | E(DIHE)=2804.798 E(IMPR)=108.476 E(VDW )=1712.736 E(ELEC)=-26252.573 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=85.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.982 E(kin)=11.027 temperature=0.631 | | Etotal =15.856 grad(E)=0.106 E(BOND)=25.902 E(ANGL)=8.896 | | E(DIHE)=1.606 E(IMPR)=3.666 E(VDW )=9.214 E(ELEC)=30.195 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=3.069 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18635.317 E(kin)=1341.389 temperature=76.794 | | Etotal =-19976.705 grad(E)=14.043 E(BOND)=998.765 E(ANGL)=502.753 | | E(DIHE)=2808.920 E(IMPR)=110.918 E(VDW )=1661.638 E(ELEC)=-26151.613 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=86.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.957 E(kin)=33.117 temperature=1.896 | | Etotal =117.724 grad(E)=0.395 E(BOND)=30.368 E(ANGL)=23.681 | | E(DIHE)=5.013 E(IMPR)=5.458 E(VDW )=56.824 E(ELEC)=125.837 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=2.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18776.217 E(kin)=1309.978 temperature=74.996 | | Etotal =-20086.195 grad(E)=13.796 E(BOND)=1009.879 E(ANGL)=477.778 | | E(DIHE)=2814.800 E(IMPR)=94.643 E(VDW )=1707.986 E(ELEC)=-26284.333 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=88.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18777.077 E(kin)=1311.739 temperature=75.096 | | Etotal =-20088.816 grad(E)=13.686 E(BOND)=982.398 E(ANGL)=486.340 | | E(DIHE)=2808.419 E(IMPR)=106.328 E(VDW )=1703.437 E(ELEC)=-26267.025 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=86.497 | | 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)=5.154 E(kin)=9.770 temperature=0.559 | | Etotal =9.175 grad(E)=0.083 E(BOND)=23.927 E(ANGL)=7.781 | | E(DIHE)=2.411 E(IMPR)=4.809 E(VDW )=10.971 E(ELEC)=24.388 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=2.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18682.570 E(kin)=1331.505 temperature=76.228 | | Etotal =-20014.076 grad(E)=13.924 E(BOND)=993.309 E(ANGL)=497.282 | | E(DIHE)=2808.753 E(IMPR)=109.388 E(VDW )=1675.571 E(ELEC)=-26190.084 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=86.690 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.664 E(kin)=30.957 temperature=1.772 | | Etotal =109.820 grad(E)=0.367 E(BOND)=29.414 E(ANGL)=21.305 | | E(DIHE)=4.330 E(IMPR)=5.679 E(VDW )=50.804 E(ELEC)=117.111 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18766.854 E(kin)=1293.651 temperature=74.061 | | Etotal =-20060.505 grad(E)=13.893 E(BOND)=1028.015 E(ANGL)=510.384 | | E(DIHE)=2806.184 E(IMPR)=109.946 E(VDW )=1706.489 E(ELEC)=-26317.958 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=91.101 | | 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)=-18776.372 E(kin)=1308.568 temperature=74.915 | | Etotal =-20084.941 grad(E)=13.703 E(BOND)=984.497 E(ANGL)=495.552 | | E(DIHE)=2810.719 E(IMPR)=107.827 E(VDW )=1691.932 E(ELEC)=-26264.496 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=84.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.716 E(kin)=9.981 temperature=0.571 | | Etotal =11.304 grad(E)=0.091 E(BOND)=25.488 E(ANGL)=10.469 | | E(DIHE)=3.262 E(IMPR)=4.623 E(VDW )=7.375 E(ELEC)=26.342 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=3.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18706.021 E(kin)=1325.771 temperature=75.900 | | Etotal =-20031.792 grad(E)=13.869 E(BOND)=991.106 E(ANGL)=496.850 | | E(DIHE)=2809.245 E(IMPR)=108.998 E(VDW )=1679.661 E(ELEC)=-26208.687 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=86.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.163 E(kin)=29.022 temperature=1.662 | | Etotal =100.094 grad(E)=0.335 E(BOND)=28.737 E(ANGL)=19.194 | | E(DIHE)=4.177 E(IMPR)=5.476 E(VDW )=44.717 E(ELEC)=107.228 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=3.260 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.01562 -0.00195 -0.00391 ang. mom. [amu A/ps] : -98657.94940 91031.64112 16766.72106 kin. ener. [Kcal/mol] : 0.09208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19197.100 E(kin)=863.405 temperature=49.429 | | Etotal =-20060.505 grad(E)=13.893 E(BOND)=1028.015 E(ANGL)=510.384 | | E(DIHE)=2806.184 E(IMPR)=109.946 E(VDW )=1706.489 E(ELEC)=-26317.958 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=91.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19662.545 E(kin)=888.684 temperature=50.877 | | Etotal =-20551.228 grad(E)=11.394 E(BOND)=909.683 E(ANGL)=402.525 | | E(DIHE)=2811.497 E(IMPR)=83.646 E(VDW )=1708.221 E(ELEC)=-26555.167 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=85.128 | | 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)=-19487.156 E(kin)=930.180 temperature=53.252 | | Etotal =-20417.336 grad(E)=11.864 E(BOND)=900.686 E(ANGL)=419.300 | | E(DIHE)=2809.027 E(IMPR)=95.780 E(VDW )=1673.977 E(ELEC)=-26404.074 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=83.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.457 E(kin)=30.589 temperature=1.751 | | Etotal =121.496 grad(E)=0.533 E(BOND)=28.527 E(ANGL)=25.310 | | E(DIHE)=2.450 E(IMPR)=5.920 E(VDW )=20.067 E(ELEC)=90.290 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=4.593 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19721.682 E(kin)=882.358 temperature=50.515 | | Etotal =-20604.039 grad(E)=11.038 E(BOND)=910.669 E(ANGL)=386.498 | | E(DIHE)=2805.069 E(IMPR)=84.147 E(VDW )=1809.394 E(ELEC)=-26688.563 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=84.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19698.928 E(kin)=880.223 temperature=50.392 | | Etotal =-20579.150 grad(E)=11.223 E(BOND)=881.591 E(ANGL)=394.105 | | E(DIHE)=2809.821 E(IMPR)=87.574 E(VDW )=1751.816 E(ELEC)=-26591.352 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=82.495 | | 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)=16.761 E(kin)=9.857 temperature=0.564 | | Etotal =17.456 grad(E)=0.191 E(BOND)=22.070 E(ANGL)=6.645 | | E(DIHE)=2.123 E(IMPR)=2.253 E(VDW )=28.218 E(ELEC)=48.218 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=2.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19593.042 E(kin)=905.201 temperature=51.822 | | Etotal =-20498.243 grad(E)=11.543 E(BOND)=891.138 E(ANGL)=406.703 | | E(DIHE)=2809.424 E(IMPR)=91.677 E(VDW )=1712.896 E(ELEC)=-26497.713 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=83.136 | | 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)=147.601 E(kin)=33.769 temperature=1.933 | | Etotal =118.655 grad(E)=0.513 E(BOND)=27.232 E(ANGL)=22.385 | | E(DIHE)=2.327 E(IMPR)=6.074 E(VDW )=45.981 E(ELEC)=118.351 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19705.360 E(kin)=889.286 temperature=50.911 | | Etotal =-20594.646 grad(E)=10.972 E(BOND)=885.494 E(ANGL)=371.514 | | E(DIHE)=2807.379 E(IMPR)=83.966 E(VDW )=1769.117 E(ELEC)=-26600.579 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=84.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19720.600 E(kin)=871.419 temperature=49.888 | | Etotal =-20592.019 grad(E)=11.154 E(BOND)=879.124 E(ANGL)=388.788 | | E(DIHE)=2803.430 E(IMPR)=85.661 E(VDW )=1785.189 E(ELEC)=-26622.519 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=84.239 | | 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)=8.725 E(kin)=8.846 temperature=0.506 | | Etotal =12.924 grad(E)=0.133 E(BOND)=21.713 E(ANGL)=8.361 | | E(DIHE)=2.151 E(IMPR)=2.486 E(VDW )=24.096 E(ELEC)=42.853 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19635.561 E(kin)=893.940 temperature=51.178 | | Etotal =-20529.502 grad(E)=11.414 E(BOND)=887.134 E(ANGL)=400.731 | | E(DIHE)=2807.426 E(IMPR)=89.672 E(VDW )=1736.994 E(ELEC)=-26539.315 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=83.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.779 E(kin)=32.248 temperature=1.846 | | Etotal =106.751 grad(E)=0.464 E(BOND)=26.146 E(ANGL)=20.704 | | E(DIHE)=3.624 E(IMPR)=5.891 E(VDW )=52.578 E(ELEC)=115.808 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=3.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19669.920 E(kin)=867.034 temperature=49.637 | | Etotal =-20536.954 grad(E)=11.433 E(BOND)=918.610 E(ANGL)=399.981 | | E(DIHE)=2803.379 E(IMPR)=87.996 E(VDW )=1806.312 E(ELEC)=-26641.680 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=83.120 | | 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)=-19691.795 E(kin)=868.911 temperature=49.745 | | Etotal =-20560.706 grad(E)=11.253 E(BOND)=885.868 E(ANGL)=392.733 | | E(DIHE)=2805.560 E(IMPR)=85.929 E(VDW )=1769.496 E(ELEC)=-26588.303 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=83.470 | | 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)=10.227 E(kin)=6.703 temperature=0.384 | | Etotal =13.170 grad(E)=0.115 E(BOND)=22.696 E(ANGL)=8.963 | | E(DIHE)=2.600 E(IMPR)=2.992 E(VDW )=16.276 E(ELEC)=27.595 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=2.544 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19649.620 E(kin)=887.683 temperature=50.819 | | Etotal =-20537.303 grad(E)=11.374 E(BOND)=886.817 E(ANGL)=398.732 | | E(DIHE)=2806.960 E(IMPR)=88.736 E(VDW )=1745.119 E(ELEC)=-26551.562 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=83.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.344 E(kin)=30.144 temperature=1.726 | | Etotal =93.663 grad(E)=0.412 E(BOND)=25.334 E(ANGL)=18.804 | | E(DIHE)=3.492 E(IMPR)=5.558 E(VDW )=48.349 E(ELEC)=103.436 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=3.169 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : -0.01932 0.01355 0.00552 ang. mom. [amu A/ps] : 66708.60415 45468.50690 3841.24691 kin. ener. [Kcal/mol] : 0.20568 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20102.545 E(kin)=434.409 temperature=24.870 | | Etotal =-20536.954 grad(E)=11.433 E(BOND)=918.610 E(ANGL)=399.981 | | E(DIHE)=2803.379 E(IMPR)=87.996 E(VDW )=1806.312 E(ELEC)=-26641.680 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=83.120 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20589.998 E(kin)=456.313 temperature=26.124 | | Etotal =-21046.310 grad(E)=7.883 E(BOND)=791.036 E(ANGL)=293.806 | | E(DIHE)=2802.534 E(IMPR)=61.820 E(VDW )=1805.289 E(ELEC)=-26886.604 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=82.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20411.509 E(kin)=496.224 temperature=28.409 | | Etotal =-20907.732 grad(E)=8.621 E(BOND)=797.471 E(ANGL)=316.014 | | E(DIHE)=2801.793 E(IMPR)=68.748 E(VDW )=1773.285 E(ELEC)=-26752.420 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=83.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.102 E(kin)=32.970 temperature=1.888 | | Etotal =121.768 grad(E)=0.742 E(BOND)=25.084 E(ANGL)=22.226 | | E(DIHE)=0.877 E(IMPR)=5.826 E(VDW )=19.826 E(ELEC)=77.435 | | E(HARM)=0.000 E(CDIH)=0.507 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 | ------------------------------------------------------------------------------- NBONDS: found 779668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20648.977 E(kin)=441.200 temperature=25.258 | | Etotal =-21090.177 grad(E)=7.514 E(BOND)=797.777 E(ANGL)=284.226 | | E(DIHE)=2806.488 E(IMPR)=64.570 E(VDW )=1895.777 E(ELEC)=-27026.011 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=83.339 | | 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)=-20625.432 E(kin)=443.321 temperature=25.380 | | Etotal =-21068.752 grad(E)=7.746 E(BOND)=776.819 E(ANGL)=292.230 | | E(DIHE)=2803.882 E(IMPR)=63.816 E(VDW )=1860.418 E(ELEC)=-26951.449 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=81.839 | | 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)=15.984 E(kin)=7.958 temperature=0.456 | | Etotal =15.979 grad(E)=0.210 E(BOND)=14.826 E(ANGL)=6.502 | | E(DIHE)=1.563 E(IMPR)=1.761 E(VDW )=30.002 E(ELEC)=51.157 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=0.945 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20518.470 E(kin)=469.772 temperature=26.894 | | Etotal =-20988.242 grad(E)=8.183 E(BOND)=787.145 E(ANGL)=304.122 | | E(DIHE)=2802.838 E(IMPR)=66.282 E(VDW )=1816.852 E(ELEC)=-26851.935 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=82.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.119 E(kin)=35.705 temperature=2.044 | | Etotal =118.420 grad(E)=0.699 E(BOND)=23.046 E(ANGL)=20.237 | | E(DIHE)=1.642 E(IMPR)=4.960 E(VDW )=50.445 E(ELEC)=119.205 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20642.566 E(kin)=442.102 temperature=25.310 | | Etotal =-21084.668 grad(E)=7.575 E(BOND)=791.791 E(ANGL)=292.663 | | E(DIHE)=2811.542 E(IMPR)=62.113 E(VDW )=1875.183 E(ELEC)=-27004.770 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=83.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20649.539 E(kin)=436.014 temperature=24.962 | | Etotal =-21085.553 grad(E)=7.641 E(BOND)=774.906 E(ANGL)=291.679 | | E(DIHE)=2807.991 E(IMPR)=65.155 E(VDW )=1873.622 E(ELEC)=-26983.912 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=81.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.426 E(kin)=5.418 temperature=0.310 | | Etotal =6.020 grad(E)=0.109 E(BOND)=13.741 E(ANGL)=4.123 | | E(DIHE)=1.834 E(IMPR)=1.507 E(VDW )=7.448 E(ELEC)=15.421 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=1.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20562.160 E(kin)=458.519 temperature=26.250 | | Etotal =-21020.679 grad(E)=8.002 E(BOND)=783.066 E(ANGL)=299.974 | | E(DIHE)=2804.555 E(IMPR)=65.906 E(VDW )=1835.775 E(ELEC)=-26895.927 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=82.270 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.271 E(kin)=33.361 temperature=1.910 | | Etotal =107.076 grad(E)=0.628 E(BOND)=21.221 E(ANGL)=17.695 | | E(DIHE)=2.970 E(IMPR)=4.176 E(VDW )=49.307 E(ELEC)=115.858 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=1.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20621.112 E(kin)=426.377 temperature=24.410 | | Etotal =-21047.489 grad(E)=7.972 E(BOND)=796.880 E(ANGL)=307.581 | | E(DIHE)=2801.986 E(IMPR)=68.815 E(VDW )=1835.739 E(ELEC)=-26945.440 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=83.705 | | 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)=-20635.183 E(kin)=433.876 temperature=24.839 | | Etotal =-21069.058 grad(E)=7.704 E(BOND)=777.538 E(ANGL)=295.892 | | E(DIHE)=2807.639 E(IMPR)=66.988 E(VDW )=1850.495 E(ELEC)=-26952.248 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=81.165 | | 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)=6.523 E(kin)=3.663 temperature=0.210 | | Etotal =8.545 grad(E)=0.097 E(BOND)=14.583 E(ANGL)=4.661 | | E(DIHE)=3.013 E(IMPR)=1.920 E(VDW )=14.392 E(ELEC)=24.334 | | E(HARM)=0.000 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20580.416 E(kin)=452.358 temperature=25.897 | | Etotal =-21032.774 grad(E)=7.928 E(BOND)=781.684 E(ANGL)=298.954 | | E(DIHE)=2805.326 E(IMPR)=66.177 E(VDW )=1839.455 E(ELEC)=-26910.007 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=81.994 | | 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)=123.056 E(kin)=30.853 temperature=1.766 | | Etotal =95.163 grad(E)=0.561 E(BOND)=19.916 E(ANGL)=15.601 | | E(DIHE)=3.266 E(IMPR)=3.771 E(VDW )=43.769 E(ELEC)=103.972 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25905 -27.80575 -4.12582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21047.489 grad(E)=7.972 E(BOND)=796.880 E(ANGL)=307.581 | | E(DIHE)=2801.986 E(IMPR)=68.815 E(VDW )=1835.739 E(ELEC)=-26945.440 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=83.705 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21055.341 grad(E)=7.732 E(BOND)=793.174 E(ANGL)=304.184 | | E(DIHE)=2802.001 E(IMPR)=68.148 E(VDW )=1835.646 E(ELEC)=-26945.407 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=83.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21115.179 grad(E)=5.716 E(BOND)=763.995 E(ANGL)=278.672 | | E(DIHE)=2802.174 E(IMPR)=63.583 E(VDW )=1834.878 E(ELEC)=-26945.104 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=83.484 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21179.577 grad(E)=4.310 E(BOND)=723.471 E(ANGL)=254.927 | | E(DIHE)=2802.943 E(IMPR)=63.734 E(VDW )=1833.534 E(ELEC)=-26944.328 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=83.002 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21202.612 grad(E)=6.252 E(BOND)=696.690 E(ANGL)=248.691 | | E(DIHE)=2802.342 E(IMPR)=74.218 E(VDW )=1831.904 E(ELEC)=-26942.151 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=82.471 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21207.083 grad(E)=4.283 E(BOND)=702.399 E(ANGL)=249.938 | | E(DIHE)=2802.494 E(IMPR)=62.722 E(VDW )=1832.330 E(ELEC)=-26942.777 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=82.619 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21240.583 grad(E)=2.181 E(BOND)=684.196 E(ANGL)=242.601 | | E(DIHE)=2801.680 E(IMPR)=55.809 E(VDW )=1830.522 E(ELEC)=-26940.773 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=82.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21242.504 grad(E)=2.528 E(BOND)=682.369 E(ANGL)=241.855 | | E(DIHE)=2801.463 E(IMPR)=56.640 E(VDW )=1830.055 E(ELEC)=-26940.167 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=81.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21256.657 grad(E)=2.314 E(BOND)=676.229 E(ANGL)=238.216 | | E(DIHE)=2801.451 E(IMPR)=54.592 E(VDW )=1828.360 E(ELEC)=-26940.403 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=81.664 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21256.968 grad(E)=2.676 E(BOND)=675.582 E(ANGL)=237.857 | | E(DIHE)=2801.467 E(IMPR)=55.647 E(VDW )=1828.086 E(ELEC)=-26940.444 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=81.616 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.759 grad(E)=3.487 E(BOND)=669.909 E(ANGL)=233.660 | | E(DIHE)=2801.581 E(IMPR)=57.909 E(VDW )=1825.502 E(ELEC)=-26942.788 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=81.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21269.932 grad(E)=3.114 E(BOND)=670.215 E(ANGL)=233.933 | | E(DIHE)=2801.566 E(IMPR)=56.648 E(VDW )=1825.753 E(ELEC)=-26942.546 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=81.355 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.001 grad(E)=1.826 E(BOND)=667.176 E(ANGL)=230.848 | | E(DIHE)=2801.596 E(IMPR)=52.446 E(VDW )=1823.235 E(ELEC)=-26946.576 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=81.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21288.903 grad(E)=2.248 E(BOND)=667.383 E(ANGL)=230.457 | | E(DIHE)=2801.663 E(IMPR)=53.625 E(VDW )=1822.200 E(ELEC)=-26948.425 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=81.108 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21302.417 grad(E)=1.749 E(BOND)=666.160 E(ANGL)=228.499 | | E(DIHE)=2801.378 E(IMPR)=52.269 E(VDW )=1820.297 E(ELEC)=-26955.171 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=81.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21304.515 grad(E)=2.436 E(BOND)=667.299 E(ANGL)=228.402 | | E(DIHE)=2801.254 E(IMPR)=54.068 E(VDW )=1819.338 E(ELEC)=-26959.052 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=81.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21319.953 grad(E)=2.841 E(BOND)=671.276 E(ANGL)=226.028 | | E(DIHE)=2801.195 E(IMPR)=54.658 E(VDW )=1817.069 E(ELEC)=-26974.317 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=80.960 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21319.955 grad(E)=2.810 E(BOND)=671.195 E(ANGL)=226.029 | | E(DIHE)=2801.195 E(IMPR)=54.546 E(VDW )=1817.089 E(ELEC)=-26974.148 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=80.960 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21335.512 grad(E)=2.392 E(BOND)=675.879 E(ANGL)=225.037 | | E(DIHE)=2801.532 E(IMPR)=53.598 E(VDW )=1815.838 E(ELEC)=-26991.387 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=80.839 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21335.513 grad(E)=2.410 E(BOND)=675.943 E(ANGL)=225.050 | | E(DIHE)=2801.535 E(IMPR)=53.659 E(VDW )=1815.832 E(ELEC)=-26991.522 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=80.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21348.089 grad(E)=2.206 E(BOND)=678.555 E(ANGL)=223.881 | | E(DIHE)=2801.430 E(IMPR)=52.998 E(VDW )=1815.577 E(ELEC)=-27004.213 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=80.669 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21348.212 grad(E)=2.432 E(BOND)=679.189 E(ANGL)=223.900 | | E(DIHE)=2801.424 E(IMPR)=53.629 E(VDW )=1815.586 E(ELEC)=-27005.596 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=80.653 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21355.035 grad(E)=2.775 E(BOND)=684.565 E(ANGL)=223.356 | | E(DIHE)=2801.445 E(IMPR)=54.207 E(VDW )=1816.049 E(ELEC)=-27017.957 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=80.379 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21356.894 grad(E)=1.735 E(BOND)=681.959 E(ANGL)=223.076 | | E(DIHE)=2801.424 E(IMPR)=51.502 E(VDW )=1815.811 E(ELEC)=-27014.060 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=80.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21363.189 grad(E)=1.235 E(BOND)=681.556 E(ANGL)=221.924 | | E(DIHE)=2801.309 E(IMPR)=49.974 E(VDW )=1815.945 E(ELEC)=-27017.132 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=80.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21364.570 grad(E)=1.722 E(BOND)=682.175 E(ANGL)=221.622 | | E(DIHE)=2801.244 E(IMPR)=50.525 E(VDW )=1816.119 E(ELEC)=-27019.384 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=80.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21371.338 grad(E)=2.510 E(BOND)=680.946 E(ANGL)=219.446 | | E(DIHE)=2801.158 E(IMPR)=51.791 E(VDW )=1816.607 E(ELEC)=-27024.135 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=79.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21371.413 grad(E)=2.267 E(BOND)=680.936 E(ANGL)=219.569 | | E(DIHE)=2801.164 E(IMPR)=51.191 E(VDW )=1816.544 E(ELEC)=-27023.687 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=79.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21379.362 grad(E)=1.583 E(BOND)=679.398 E(ANGL)=218.207 | | E(DIHE)=2801.272 E(IMPR)=50.118 E(VDW )=1817.146 E(ELEC)=-27028.169 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=79.586 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21379.575 grad(E)=1.837 E(BOND)=679.370 E(ANGL)=218.128 | | E(DIHE)=2801.299 E(IMPR)=50.718 E(VDW )=1817.302 E(ELEC)=-27029.029 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=79.536 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21387.243 grad(E)=1.138 E(BOND)=676.745 E(ANGL)=217.560 | | E(DIHE)=2801.410 E(IMPR)=49.514 E(VDW )=1817.799 E(ELEC)=-27032.712 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=79.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21388.985 grad(E)=1.438 E(BOND)=676.148 E(ANGL)=217.824 | | E(DIHE)=2801.517 E(IMPR)=50.352 E(VDW )=1818.324 E(ELEC)=-27035.476 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=79.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21394.099 grad(E)=1.817 E(BOND)=673.498 E(ANGL)=217.565 | | E(DIHE)=2801.402 E(IMPR)=50.605 E(VDW )=1819.131 E(ELEC)=-27038.563 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=79.268 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21394.164 grad(E)=1.628 E(BOND)=673.596 E(ANGL)=217.502 | | E(DIHE)=2801.410 E(IMPR)=50.280 E(VDW )=1819.037 E(ELEC)=-27038.255 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=79.268 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21398.041 grad(E)=1.884 E(BOND)=671.974 E(ANGL)=217.254 | | E(DIHE)=2801.400 E(IMPR)=50.510 E(VDW )=1820.021 E(ELEC)=-27041.487 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=79.323 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21398.302 grad(E)=1.468 E(BOND)=672.134 E(ANGL)=217.178 | | E(DIHE)=2801.397 E(IMPR)=49.746 E(VDW )=1819.804 E(ELEC)=-27040.841 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=79.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21403.624 grad(E)=1.081 E(BOND)=671.226 E(ANGL)=216.154 | | E(DIHE)=2801.413 E(IMPR)=48.863 E(VDW )=1820.612 E(ELEC)=-27044.239 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=79.402 | | 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 =-21406.442 grad(E)=1.574 E(BOND)=671.567 E(ANGL)=215.825 | | E(DIHE)=2801.477 E(IMPR)=49.292 E(VDW )=1821.961 E(ELEC)=-27049.059 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=79.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21407.249 grad(E)=3.613 E(BOND)=674.173 E(ANGL)=215.753 | | E(DIHE)=2801.768 E(IMPR)=54.483 E(VDW )=1824.875 E(ELEC)=-27061.064 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=79.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-21410.725 grad(E)=1.749 E(BOND)=672.381 E(ANGL)=215.403 | | E(DIHE)=2801.612 E(IMPR)=49.248 E(VDW )=1823.407 E(ELEC)=-27055.394 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=79.686 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21415.858 grad(E)=1.202 E(BOND)=674.017 E(ANGL)=214.896 | | E(DIHE)=2801.762 E(IMPR)=48.494 E(VDW )=1824.985 E(ELEC)=-27062.731 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=79.764 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21416.068 grad(E)=1.436 E(BOND)=674.700 E(ANGL)=214.930 | | E(DIHE)=2801.806 E(IMPR)=48.875 E(VDW )=1825.407 E(ELEC)=-27064.540 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=79.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21420.662 grad(E)=1.107 E(BOND)=675.980 E(ANGL)=214.204 | | E(DIHE)=2801.723 E(IMPR)=48.424 E(VDW )=1826.844 E(ELEC)=-27070.559 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=79.754 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21421.050 grad(E)=1.431 E(BOND)=676.813 E(ANGL)=214.111 | | E(DIHE)=2801.709 E(IMPR)=49.037 E(VDW )=1827.441 E(ELEC)=-27072.876 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=79.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21424.899 grad(E)=1.721 E(BOND)=678.794 E(ANGL)=213.398 | | E(DIHE)=2801.640 E(IMPR)=49.551 E(VDW )=1829.472 E(ELEC)=-27080.296 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=79.630 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21425.099 grad(E)=1.384 E(BOND)=678.220 E(ANGL)=213.410 | | E(DIHE)=2801.648 E(IMPR)=48.927 E(VDW )=1829.079 E(ELEC)=-27078.952 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=79.649 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21429.077 grad(E)=1.190 E(BOND)=679.357 E(ANGL)=213.222 | | E(DIHE)=2801.491 E(IMPR)=48.247 E(VDW )=1830.681 E(ELEC)=-27084.517 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=79.588 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21429.087 grad(E)=1.251 E(BOND)=679.466 E(ANGL)=213.240 | | E(DIHE)=2801.484 E(IMPR)=48.326 E(VDW )=1830.772 E(ELEC)=-27084.811 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=79.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21432.411 grad(E)=1.353 E(BOND)=679.811 E(ANGL)=213.497 | | E(DIHE)=2801.461 E(IMPR)=48.062 E(VDW )=1832.256 E(ELEC)=-27089.972 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=79.636 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21432.412 grad(E)=1.382 E(BOND)=679.833 E(ANGL)=213.513 | | E(DIHE)=2801.461 E(IMPR)=48.099 E(VDW )=1832.290 E(ELEC)=-27090.081 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=79.637 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21436.175 grad(E)=1.072 E(BOND)=679.854 E(ANGL)=213.701 | | E(DIHE)=2801.350 E(IMPR)=47.361 E(VDW )=1834.003 E(ELEC)=-27095.098 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=79.777 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21436.241 grad(E)=1.217 E(BOND)=679.973 E(ANGL)=213.805 | | E(DIHE)=2801.338 E(IMPR)=47.538 E(VDW )=1834.277 E(ELEC)=-27095.855 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=79.800 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21440.336 grad(E)=0.903 E(BOND)=678.574 E(ANGL)=212.962 | | E(DIHE)=2801.207 E(IMPR)=47.144 E(VDW )=1835.943 E(ELEC)=-27099.061 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=80.000 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21441.037 grad(E)=1.251 E(BOND)=678.310 E(ANGL)=212.829 | | E(DIHE)=2801.150 E(IMPR)=47.613 E(VDW )=1837.044 E(ELEC)=-27101.034 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=80.130 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21441.171 grad(E)=2.775 E(BOND)=676.181 E(ANGL)=212.049 | | E(DIHE)=2801.206 E(IMPR)=50.731 E(VDW )=1840.123 E(ELEC)=-27104.733 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=80.487 | | 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= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-21443.468 grad(E)=1.266 E(BOND)=676.860 E(ANGL)=212.195 | | E(DIHE)=2801.169 E(IMPR)=47.509 E(VDW )=1838.558 E(ELEC)=-27102.914 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=80.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21446.020 grad(E)=0.890 E(BOND)=675.337 E(ANGL)=211.751 | | E(DIHE)=2801.244 E(IMPR)=47.144 E(VDW )=1840.162 E(ELEC)=-27104.864 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=80.484 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21446.026 grad(E)=0.934 E(BOND)=675.288 E(ANGL)=211.747 | | E(DIHE)=2801.249 E(IMPR)=47.197 E(VDW )=1840.249 E(ELEC)=-27104.966 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=80.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21448.098 grad(E)=0.649 E(BOND)=674.713 E(ANGL)=211.699 | | E(DIHE)=2801.261 E(IMPR)=46.812 E(VDW )=1841.195 E(ELEC)=-27107.062 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=80.590 | | 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= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-21448.747 grad(E)=0.901 E(BOND)=674.569 E(ANGL)=211.888 | | E(DIHE)=2801.291 E(IMPR)=47.068 E(VDW )=1842.131 E(ELEC)=-27109.060 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=80.685 | | 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= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-21451.679 grad(E)=0.906 E(BOND)=675.016 E(ANGL)=211.844 | | E(DIHE)=2801.234 E(IMPR)=46.868 E(VDW )=1843.904 E(ELEC)=-27114.138 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=80.813 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21451.755 grad(E)=1.062 E(BOND)=675.249 E(ANGL)=211.939 | | E(DIHE)=2801.227 E(IMPR)=47.025 E(VDW )=1844.252 E(ELEC)=-27115.091 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=80.839 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21453.016 grad(E)=1.866 E(BOND)=676.198 E(ANGL)=211.407 | | E(DIHE)=2801.195 E(IMPR)=48.264 E(VDW )=1846.687 E(ELEC)=-27120.606 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=80.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21453.657 grad(E)=1.115 E(BOND)=675.696 E(ANGL)=211.493 | | E(DIHE)=2801.201 E(IMPR)=47.001 E(VDW )=1845.769 E(ELEC)=-27118.582 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=80.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21456.157 grad(E)=0.697 E(BOND)=676.070 E(ANGL)=210.485 | | E(DIHE)=2801.151 E(IMPR)=46.789 E(VDW )=1847.409 E(ELEC)=-27121.845 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=80.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21456.429 grad(E)=0.878 E(BOND)=676.513 E(ANGL)=210.213 | | E(DIHE)=2801.137 E(IMPR)=47.052 E(VDW )=1848.187 E(ELEC)=-27123.333 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=80.961 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21458.504 grad(E)=0.877 E(BOND)=677.152 E(ANGL)=209.528 | | E(DIHE)=2801.223 E(IMPR)=47.182 E(VDW )=1849.778 E(ELEC)=-27127.132 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=80.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21458.599 grad(E)=1.083 E(BOND)=677.433 E(ANGL)=209.415 | | E(DIHE)=2801.250 E(IMPR)=47.467 E(VDW )=1850.210 E(ELEC)=-27128.133 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=80.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21460.371 grad(E)=1.177 E(BOND)=678.949 E(ANGL)=209.434 | | E(DIHE)=2801.376 E(IMPR)=47.404 E(VDW )=1852.345 E(ELEC)=-27133.582 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=80.933 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21460.433 grad(E)=0.980 E(BOND)=678.649 E(ANGL)=209.388 | | E(DIHE)=2801.355 E(IMPR)=47.197 E(VDW )=1852.006 E(ELEC)=-27132.737 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=80.936 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21462.302 grad(E)=0.819 E(BOND)=679.323 E(ANGL)=209.624 | | E(DIHE)=2801.335 E(IMPR)=46.792 E(VDW )=1853.507 E(ELEC)=-27136.541 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=80.891 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21462.420 grad(E)=1.035 E(BOND)=679.638 E(ANGL)=209.764 | | E(DIHE)=2801.332 E(IMPR)=46.961 E(VDW )=1854.006 E(ELEC)=-27137.767 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=80.878 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21464.347 grad(E)=0.908 E(BOND)=680.118 E(ANGL)=210.131 | | E(DIHE)=2801.216 E(IMPR)=46.507 E(VDW )=1856.091 E(ELEC)=-27142.006 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=80.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21464.349 grad(E)=0.881 E(BOND)=680.091 E(ANGL)=210.112 | | E(DIHE)=2801.219 E(IMPR)=46.486 E(VDW )=1856.028 E(ELEC)=-27141.882 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=80.800 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21466.200 grad(E)=0.631 E(BOND)=679.475 E(ANGL)=209.778 | | E(DIHE)=2801.158 E(IMPR)=46.209 E(VDW )=1857.456 E(ELEC)=-27143.844 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=80.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21466.424 grad(E)=0.833 E(BOND)=679.351 E(ANGL)=209.730 | | E(DIHE)=2801.137 E(IMPR)=46.424 E(VDW )=1858.180 E(ELEC)=-27144.803 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=80.700 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21468.432 grad(E)=0.832 E(BOND)=678.234 E(ANGL)=209.388 | | E(DIHE)=2801.302 E(IMPR)=46.278 E(VDW )=1860.054 E(ELEC)=-27147.152 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=80.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21468.444 grad(E)=0.898 E(BOND)=678.187 E(ANGL)=209.387 | | E(DIHE)=2801.317 E(IMPR)=46.339 E(VDW )=1860.213 E(ELEC)=-27147.345 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=80.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21469.162 grad(E)=1.496 E(BOND)=677.770 E(ANGL)=209.742 | | E(DIHE)=2801.407 E(IMPR)=47.241 E(VDW )=1862.206 E(ELEC)=-27150.797 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=80.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21469.672 grad(E)=0.842 E(BOND)=677.814 E(ANGL)=209.511 | | E(DIHE)=2801.368 E(IMPR)=46.332 E(VDW )=1861.409 E(ELEC)=-27149.446 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=80.512 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21471.132 grad(E)=0.561 E(BOND)=677.632 E(ANGL)=209.731 | | E(DIHE)=2801.258 E(IMPR)=46.228 E(VDW )=1862.482 E(ELEC)=-27151.667 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=80.443 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21471.326 grad(E)=0.733 E(BOND)=677.695 E(ANGL)=209.957 | | E(DIHE)=2801.208 E(IMPR)=46.441 E(VDW )=1863.056 E(ELEC)=-27152.820 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=80.408 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21472.648 grad(E)=0.913 E(BOND)=677.341 E(ANGL)=209.805 | | E(DIHE)=2801.119 E(IMPR)=46.499 E(VDW )=1864.423 E(ELEC)=-27154.888 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=80.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21472.652 grad(E)=0.968 E(BOND)=677.335 E(ANGL)=209.806 | | E(DIHE)=2801.114 E(IMPR)=46.550 E(VDW )=1864.509 E(ELEC)=-27155.015 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=80.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21474.021 grad(E)=0.745 E(BOND)=677.197 E(ANGL)=209.540 | | E(DIHE)=2801.053 E(IMPR)=46.229 E(VDW )=1866.069 E(ELEC)=-27157.123 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=80.296 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21474.022 grad(E)=0.769 E(BOND)=677.202 E(ANGL)=209.537 | | E(DIHE)=2801.051 E(IMPR)=46.245 E(VDW )=1866.121 E(ELEC)=-27157.192 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=80.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.358 grad(E)=0.544 E(BOND)=677.144 E(ANGL)=209.208 | | E(DIHE)=2801.054 E(IMPR)=46.012 E(VDW )=1867.135 E(ELEC)=-27158.918 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=80.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21475.888 grad(E)=0.765 E(BOND)=677.379 E(ANGL)=209.018 | | E(DIHE)=2801.072 E(IMPR)=46.188 E(VDW )=1868.325 E(ELEC)=-27160.884 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=80.274 | | 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= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-21477.159 grad(E)=1.149 E(BOND)=678.651 E(ANGL)=209.169 | | E(DIHE)=2801.068 E(IMPR)=46.637 E(VDW )=1870.479 E(ELEC)=-27166.121 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=80.263 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21477.296 grad(E)=0.857 E(BOND)=678.253 E(ANGL)=209.071 | | E(DIHE)=2801.065 E(IMPR)=46.268 E(VDW )=1869.955 E(ELEC)=-27164.878 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=80.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21478.401 grad(E)=0.921 E(BOND)=679.552 E(ANGL)=209.447 | | E(DIHE)=2800.940 E(IMPR)=46.430 E(VDW )=1871.607 E(ELEC)=-27169.290 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=80.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21478.455 grad(E)=0.745 E(BOND)=679.274 E(ANGL)=209.350 | | E(DIHE)=2800.960 E(IMPR)=46.243 E(VDW )=1871.310 E(ELEC)=-27168.512 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=80.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21479.704 grad(E)=0.503 E(BOND)=679.773 E(ANGL)=209.338 | | E(DIHE)=2800.922 E(IMPR)=45.994 E(VDW )=1872.334 E(ELEC)=-27170.950 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=80.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21479.959 grad(E)=0.679 E(BOND)=680.301 E(ANGL)=209.438 | | E(DIHE)=2800.903 E(IMPR)=46.116 E(VDW )=1873.067 E(ELEC)=-27172.650 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=80.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21481.461 grad(E)=0.625 E(BOND)=680.345 E(ANGL)=208.967 | | E(DIHE)=2800.799 E(IMPR)=46.039 E(VDW )=1874.640 E(ELEC)=-27175.068 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=80.111 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21481.531 grad(E)=0.770 E(BOND)=680.458 E(ANGL)=208.907 | | E(DIHE)=2800.775 E(IMPR)=46.164 E(VDW )=1875.074 E(ELEC)=-27175.716 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=80.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21482.344 grad(E)=1.230 E(BOND)=680.673 E(ANGL)=208.710 | | E(DIHE)=2800.775 E(IMPR)=46.622 E(VDW )=1877.166 E(ELEC)=-27179.043 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=80.026 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21482.592 grad(E)=0.792 E(BOND)=680.523 E(ANGL)=208.720 | | E(DIHE)=2800.772 E(IMPR)=46.113 E(VDW )=1876.474 E(ELEC)=-27177.963 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=80.046 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21483.893 grad(E)=0.664 E(BOND)=680.564 E(ANGL)=208.779 | | E(DIHE)=2800.779 E(IMPR)=45.954 E(VDW )=1877.896 E(ELEC)=-27180.622 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=80.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21483.965 grad(E)=0.826 E(BOND)=680.656 E(ANGL)=208.852 | | E(DIHE)=2800.783 E(IMPR)=46.069 E(VDW )=1878.323 E(ELEC)=-27181.403 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=80.050 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21484.875 grad(E)=1.015 E(BOND)=680.578 E(ANGL)=209.232 | | E(DIHE)=2800.720 E(IMPR)=46.394 E(VDW )=1880.199 E(ELEC)=-27184.824 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=80.130 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21484.992 grad(E)=0.731 E(BOND)=680.544 E(ANGL)=209.101 | | E(DIHE)=2800.734 E(IMPR)=46.068 E(VDW )=1879.720 E(ELEC)=-27183.964 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=80.109 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21486.115 grad(E)=0.483 E(BOND)=679.965 E(ANGL)=209.181 | | E(DIHE)=2800.645 E(IMPR)=45.981 E(VDW )=1880.830 E(ELEC)=-27185.618 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=80.203 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21486.331 grad(E)=0.636 E(BOND)=679.753 E(ANGL)=209.342 | | E(DIHE)=2800.592 E(IMPR)=46.144 E(VDW )=1881.588 E(ELEC)=-27186.722 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=80.268 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21487.405 grad(E)=0.706 E(BOND)=678.831 E(ANGL)=209.140 | | E(DIHE)=2800.536 E(IMPR)=46.133 E(VDW )=1883.059 E(ELEC)=-27188.222 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=80.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21487.409 grad(E)=0.749 E(BOND)=678.788 E(ANGL)=209.137 | | E(DIHE)=2800.533 E(IMPR)=46.169 E(VDW )=1883.152 E(ELEC)=-27188.315 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=80.422 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21488.355 grad(E)=0.816 E(BOND)=678.361 E(ANGL)=208.891 | | E(DIHE)=2800.585 E(IMPR)=46.009 E(VDW )=1884.811 E(ELEC)=-27190.295 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=80.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21488.369 grad(E)=0.723 E(BOND)=678.384 E(ANGL)=208.902 | | E(DIHE)=2800.579 E(IMPR)=45.952 E(VDW )=1884.628 E(ELEC)=-27190.079 | | E(HARM)=0.000 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=80.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21489.483 grad(E)=0.498 E(BOND)=678.614 E(ANGL)=208.639 | | E(DIHE)=2800.573 E(IMPR)=45.778 E(VDW )=1886.032 E(ELEC)=-27192.468 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=80.604 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21489.548 grad(E)=0.610 E(BOND)=678.755 E(ANGL)=208.603 | | E(DIHE)=2800.576 E(IMPR)=45.870 E(VDW )=1886.468 E(ELEC)=-27193.196 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=80.623 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21490.715 grad(E)=0.452 E(BOND)=679.274 E(ANGL)=208.687 | | E(DIHE)=2800.505 E(IMPR)=45.755 E(VDW )=1887.771 E(ELEC)=-27196.033 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=80.590 | | 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= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-21490.942 grad(E)=0.631 E(BOND)=679.836 E(ANGL)=208.881 | | E(DIHE)=2800.468 E(IMPR)=45.851 E(VDW )=1888.669 E(ELEC)=-27197.947 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=80.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-21491.465 grad(E)=1.393 E(BOND)=680.577 E(ANGL)=208.898 | | E(DIHE)=2800.357 E(IMPR)=46.883 E(VDW )=1890.830 E(ELEC)=-27202.078 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=80.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0002 ----------------------- | Etotal =-21491.800 grad(E)=0.825 E(BOND)=680.191 E(ANGL)=208.824 | | E(DIHE)=2800.398 E(IMPR)=46.137 E(VDW )=1889.990 E(ELEC)=-27200.493 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=80.484 | | 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= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-21492.829 grad(E)=0.505 E(BOND)=680.596 E(ANGL)=208.716 | | E(DIHE)=2800.343 E(IMPR)=46.048 E(VDW )=1891.296 E(ELEC)=-27202.856 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=80.393 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21492.871 grad(E)=0.596 E(BOND)=680.756 E(ANGL)=208.729 | | E(DIHE)=2800.331 E(IMPR)=46.130 E(VDW )=1891.626 E(ELEC)=-27203.442 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=80.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21493.707 grad(E)=0.476 E(BOND)=681.043 E(ANGL)=208.542 | | E(DIHE)=2800.335 E(IMPR)=46.074 E(VDW )=1892.468 E(ELEC)=-27205.181 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=80.337 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21494.006 grad(E)=0.744 E(BOND)=681.521 E(ANGL)=208.445 | | E(DIHE)=2800.344 E(IMPR)=46.288 E(VDW )=1893.373 E(ELEC)=-27207.014 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=80.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21494.761 grad(E)=0.917 E(BOND)=682.524 E(ANGL)=208.651 | | E(DIHE)=2800.331 E(IMPR)=46.328 E(VDW )=1895.166 E(ELEC)=-27210.827 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=80.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21494.857 grad(E)=0.665 E(BOND)=682.219 E(ANGL)=208.562 | | E(DIHE)=2800.333 E(IMPR)=46.135 E(VDW )=1894.710 E(ELEC)=-27209.872 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=80.259 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21495.822 grad(E)=0.481 E(BOND)=682.364 E(ANGL)=208.734 | | E(DIHE)=2800.289 E(IMPR)=45.993 E(VDW )=1895.792 E(ELEC)=-27211.988 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=80.214 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21495.993 grad(E)=0.665 E(BOND)=682.571 E(ANGL)=208.915 | | E(DIHE)=2800.265 E(IMPR)=46.130 E(VDW )=1896.489 E(ELEC)=-27213.326 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=80.186 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21497.047 grad(E)=0.693 E(BOND)=682.390 E(ANGL)=208.990 | | E(DIHE)=2800.166 E(IMPR)=46.172 E(VDW )=1898.231 E(ELEC)=-27215.920 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=80.152 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21497.050 grad(E)=0.657 E(BOND)=682.385 E(ANGL)=208.977 | | E(DIHE)=2800.170 E(IMPR)=46.139 E(VDW )=1898.140 E(ELEC)=-27215.787 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=80.154 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21497.890 grad(E)=0.771 E(BOND)=681.727 E(ANGL)=208.836 | | E(DIHE)=2800.179 E(IMPR)=46.344 E(VDW )=1899.673 E(ELEC)=-27217.639 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=80.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21497.922 grad(E)=0.639 E(BOND)=681.799 E(ANGL)=208.835 | | E(DIHE)=2800.177 E(IMPR)=46.209 E(VDW )=1899.423 E(ELEC)=-27217.343 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=80.171 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21498.808 grad(E)=0.564 E(BOND)=681.169 E(ANGL)=208.923 | | E(DIHE)=2800.267 E(IMPR)=46.063 E(VDW )=1900.622 E(ELEC)=-27218.879 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=80.209 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21498.812 grad(E)=0.605 E(BOND)=681.138 E(ANGL)=208.940 | | E(DIHE)=2800.274 E(IMPR)=46.084 E(VDW )=1900.716 E(ELEC)=-27218.997 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=80.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21499.414 grad(E)=0.844 E(BOND)=680.709 E(ANGL)=209.374 | | E(DIHE)=2800.219 E(IMPR)=46.260 E(VDW )=1901.965 E(ELEC)=-27220.946 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=80.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21499.450 grad(E)=0.674 E(BOND)=680.768 E(ANGL)=209.274 | | E(DIHE)=2800.229 E(IMPR)=46.119 E(VDW )=1901.723 E(ELEC)=-27220.572 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=80.239 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21500.304 grad(E)=0.450 E(BOND)=680.584 E(ANGL)=209.640 | | E(DIHE)=2800.149 E(IMPR)=45.901 E(VDW )=1902.787 E(ELEC)=-27222.353 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=80.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21500.415 grad(E)=0.584 E(BOND)=680.582 E(ANGL)=209.895 | | E(DIHE)=2800.110 E(IMPR)=45.940 E(VDW )=1903.340 E(ELEC)=-27223.262 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=80.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.187 grad(E)=0.659 E(BOND)=680.661 E(ANGL)=209.687 | | E(DIHE)=2800.162 E(IMPR)=45.876 E(VDW )=1904.529 E(ELEC)=-27225.175 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=80.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21501.191 grad(E)=0.706 E(BOND)=680.678 E(ANGL)=209.678 | | E(DIHE)=2800.166 E(IMPR)=45.904 E(VDW )=1904.617 E(ELEC)=-27225.315 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=80.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21501.963 grad(E)=0.566 E(BOND)=681.020 E(ANGL)=209.230 | | E(DIHE)=2800.200 E(IMPR)=45.788 E(VDW )=1905.937 E(ELEC)=-27227.332 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=80.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21501.963 grad(E)=0.564 E(BOND)=681.018 E(ANGL)=209.231 | | E(DIHE)=2800.200 E(IMPR)=45.787 E(VDW )=1905.932 E(ELEC)=-27227.325 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=80.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21502.713 grad(E)=0.399 E(BOND)=681.135 E(ANGL)=208.897 | | E(DIHE)=2800.202 E(IMPR)=45.820 E(VDW )=1906.798 E(ELEC)=-27228.737 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=80.349 | | 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= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-21502.966 grad(E)=0.559 E(BOND)=681.400 E(ANGL)=208.650 | | E(DIHE)=2800.210 E(IMPR)=46.089 E(VDW )=1907.682 E(ELEC)=-27230.155 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=80.368 | | 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= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-21503.940 grad(E)=0.529 E(BOND)=682.362 E(ANGL)=208.674 | | E(DIHE)=2800.104 E(IMPR)=46.050 E(VDW )=1909.476 E(ELEC)=-27233.796 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=80.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21503.940 grad(E)=0.527 E(BOND)=682.357 E(ANGL)=208.673 | | E(DIHE)=2800.104 E(IMPR)=46.048 E(VDW )=1909.470 E(ELEC)=-27233.784 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=80.444 | | 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= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-21504.573 grad(E)=0.867 E(BOND)=683.356 E(ANGL)=208.664 | | E(DIHE)=2800.033 E(IMPR)=46.147 E(VDW )=1910.931 E(ELEC)=-27237.115 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=80.567 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21504.622 grad(E)=0.676 E(BOND)=683.101 E(ANGL)=208.640 | | E(DIHE)=2800.047 E(IMPR)=46.021 E(VDW )=1910.619 E(ELEC)=-27236.413 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=80.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.262 grad(E)=0.565 E(BOND)=683.654 E(ANGL)=208.556 | | E(DIHE)=2799.980 E(IMPR)=45.918 E(VDW )=1911.696 E(ELEC)=-27238.583 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=80.639 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21505.265 grad(E)=0.531 E(BOND)=683.614 E(ANGL)=208.556 | | E(DIHE)=2799.984 E(IMPR)=45.900 E(VDW )=1911.633 E(ELEC)=-27238.458 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=80.634 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21505.861 grad(E)=0.402 E(BOND)=683.338 E(ANGL)=208.414 | | E(DIHE)=2799.947 E(IMPR)=45.815 E(VDW )=1912.221 E(ELEC)=-27239.096 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=80.674 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21506.080 grad(E)=0.602 E(BOND)=683.163 E(ANGL)=208.343 | | E(DIHE)=2799.912 E(IMPR)=45.917 E(VDW )=1912.864 E(ELEC)=-27239.777 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=80.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21506.581 grad(E)=0.819 E(BOND)=682.770 E(ANGL)=208.338 | | E(DIHE)=2799.906 E(IMPR)=45.890 E(VDW )=1914.005 E(ELEC)=-27241.026 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=80.792 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21506.669 grad(E)=0.569 E(BOND)=682.841 E(ANGL)=208.314 | | E(DIHE)=2799.907 E(IMPR)=45.743 E(VDW )=1913.684 E(ELEC)=-27240.681 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=80.771 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21507.341 grad(E)=0.419 E(BOND)=682.690 E(ANGL)=208.334 | | E(DIHE)=2799.862 E(IMPR)=45.599 E(VDW )=1914.335 E(ELEC)=-27241.781 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=80.815 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21507.397 grad(E)=0.534 E(BOND)=682.686 E(ANGL)=208.378 | | E(DIHE)=2799.847 E(IMPR)=45.645 E(VDW )=1914.587 E(ELEC)=-27242.199 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=80.833 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21507.929 grad(E)=0.634 E(BOND)=682.544 E(ANGL)=208.661 | | E(DIHE)=2799.777 E(IMPR)=45.654 E(VDW )=1915.341 E(ELEC)=-27243.660 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=80.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21507.945 grad(E)=0.538 E(BOND)=682.546 E(ANGL)=208.610 | | E(DIHE)=2799.787 E(IMPR)=45.593 E(VDW )=1915.231 E(ELEC)=-27243.451 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=80.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21508.624 grad(E)=0.407 E(BOND)=682.159 E(ANGL)=208.801 | | E(DIHE)=2799.720 E(IMPR)=45.489 E(VDW )=1915.893 E(ELEC)=-27244.423 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=80.894 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21508.665 grad(E)=0.505 E(BOND)=682.087 E(ANGL)=208.890 | | E(DIHE)=2799.701 E(IMPR)=45.540 E(VDW )=1916.104 E(ELEC)=-27244.726 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=80.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21509.423 grad(E)=0.414 E(BOND)=681.534 E(ANGL)=208.791 | | E(DIHE)=2799.702 E(IMPR)=45.314 E(VDW )=1916.918 E(ELEC)=-27245.398 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=80.892 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21509.454 grad(E)=0.499 E(BOND)=681.445 E(ANGL)=208.797 | | E(DIHE)=2799.706 E(IMPR)=45.326 E(VDW )=1917.122 E(ELEC)=-27245.562 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=80.890 | | 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= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-21510.038 grad(E)=0.771 E(BOND)=681.500 E(ANGL)=208.410 | | E(DIHE)=2799.500 E(IMPR)=45.783 E(VDW )=1918.007 E(ELEC)=-27247.003 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=80.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-21510.074 grad(E)=0.614 E(BOND)=681.452 E(ANGL)=208.463 | | E(DIHE)=2799.538 E(IMPR)=45.610 E(VDW )=1917.832 E(ELEC)=-27246.723 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=80.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21510.532 grad(E)=0.654 E(BOND)=681.844 E(ANGL)=208.306 | | E(DIHE)=2799.370 E(IMPR)=45.946 E(VDW )=1918.517 E(ELEC)=-27248.284 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=80.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21510.565 grad(E)=0.503 E(BOND)=681.740 E(ANGL)=208.324 | | E(DIHE)=2799.404 E(IMPR)=45.788 E(VDW )=1918.373 E(ELEC)=-27247.961 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=80.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-21511.076 grad(E)=0.351 E(BOND)=681.964 E(ANGL)=208.360 | | E(DIHE)=2799.383 E(IMPR)=45.731 E(VDW )=1918.751 E(ELEC)=-27248.992 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=80.859 | | 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= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-21511.308 grad(E)=0.469 E(BOND)=682.386 E(ANGL)=208.494 | | E(DIHE)=2799.361 E(IMPR)=45.818 E(VDW )=1919.239 E(ELEC)=-27250.290 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=80.851 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21511.824 grad(E)=0.694 E(BOND)=682.949 E(ANGL)=208.322 | | E(DIHE)=2799.396 E(IMPR)=45.920 E(VDW )=1920.008 E(ELEC)=-27252.068 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=80.802 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21511.844 grad(E)=0.578 E(BOND)=682.834 E(ANGL)=208.336 | | E(DIHE)=2799.390 E(IMPR)=45.842 E(VDW )=1919.882 E(ELEC)=-27251.782 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=80.810 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.386 grad(E)=0.474 E(BOND)=683.278 E(ANGL)=208.131 | | E(DIHE)=2799.385 E(IMPR)=45.705 E(VDW )=1920.541 E(ELEC)=-27253.048 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=80.736 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21512.386 grad(E)=0.479 E(BOND)=683.283 E(ANGL)=208.130 | | E(DIHE)=2799.385 E(IMPR)=45.706 E(VDW )=1920.547 E(ELEC)=-27253.060 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=80.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.918 grad(E)=0.342 E(BOND)=683.421 E(ANGL)=208.038 | | E(DIHE)=2799.384 E(IMPR)=45.565 E(VDW )=1920.961 E(ELEC)=-27253.835 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=80.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.061 grad(E)=0.478 E(BOND)=683.636 E(ANGL)=208.020 | | E(DIHE)=2799.385 E(IMPR)=45.580 E(VDW )=1921.319 E(ELEC)=-27254.489 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=80.599 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21513.519 grad(E)=0.732 E(BOND)=683.846 E(ANGL)=208.375 | | E(DIHE)=2799.437 E(IMPR)=45.640 E(VDW )=1921.938 E(ELEC)=-27256.090 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=80.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21513.571 grad(E)=0.545 E(BOND)=683.761 E(ANGL)=208.269 | | E(DIHE)=2799.423 E(IMPR)=45.526 E(VDW )=1921.787 E(ELEC)=-27255.706 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=80.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.063 grad(E)=0.531 E(BOND)=683.733 E(ANGL)=208.530 | | E(DIHE)=2799.483 E(IMPR)=45.502 E(VDW )=1922.132 E(ELEC)=-27256.754 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=80.510 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21514.063 grad(E)=0.512 E(BOND)=683.731 E(ANGL)=208.519 | | E(DIHE)=2799.481 E(IMPR)=45.492 E(VDW )=1922.120 E(ELEC)=-27256.718 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=80.510 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.569 grad(E)=0.415 E(BOND)=683.482 E(ANGL)=208.576 | | E(DIHE)=2799.472 E(IMPR)=45.429 E(VDW )=1922.312 E(ELEC)=-27257.177 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=80.521 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21514.587 grad(E)=0.491 E(BOND)=683.450 E(ANGL)=208.604 | | E(DIHE)=2799.470 E(IMPR)=45.468 E(VDW )=1922.357 E(ELEC)=-27257.277 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=80.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.017 grad(E)=0.511 E(BOND)=682.919 E(ANGL)=208.484 | | E(DIHE)=2799.386 E(IMPR)=45.490 E(VDW )=1922.538 E(ELEC)=-27257.219 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=80.544 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21515.022 grad(E)=0.460 E(BOND)=682.961 E(ANGL)=208.490 | | E(DIHE)=2799.394 E(IMPR)=45.457 E(VDW )=1922.519 E(ELEC)=-27257.225 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=80.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.533 grad(E)=0.342 E(BOND)=682.426 E(ANGL)=208.326 | | E(DIHE)=2799.333 E(IMPR)=45.393 E(VDW )=1922.672 E(ELEC)=-27257.072 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=80.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21515.595 grad(E)=0.455 E(BOND)=682.227 E(ANGL)=208.281 | | E(DIHE)=2799.305 E(IMPR)=45.441 E(VDW )=1922.750 E(ELEC)=-27256.995 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=80.565 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21515.928 grad(E)=0.712 E(BOND)=682.016 E(ANGL)=208.392 | | E(DIHE)=2799.197 E(IMPR)=45.649 E(VDW )=1922.990 E(ELEC)=-27257.578 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=80.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21515.988 grad(E)=0.499 E(BOND)=682.048 E(ANGL)=208.343 | | E(DIHE)=2799.227 E(IMPR)=45.487 E(VDW )=1922.920 E(ELEC)=-27257.415 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=80.598 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21516.494 grad(E)=0.333 E(BOND)=682.143 E(ANGL)=208.454 | | E(DIHE)=2799.226 E(IMPR)=45.393 E(VDW )=1923.066 E(ELEC)=-27258.198 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=80.633 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21516.540 grad(E)=0.423 E(BOND)=682.230 E(ANGL)=208.530 | | E(DIHE)=2799.228 E(IMPR)=45.426 E(VDW )=1923.127 E(ELEC)=-27258.513 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=80.649 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21517.047 grad(E)=0.333 E(BOND)=682.406 E(ANGL)=208.411 | | E(DIHE)=2799.258 E(IMPR)=45.357 E(VDW )=1923.236 E(ELEC)=-27259.180 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=80.686 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21517.103 grad(E)=0.440 E(BOND)=682.541 E(ANGL)=208.390 | | E(DIHE)=2799.275 E(IMPR)=45.405 E(VDW )=1923.290 E(ELEC)=-27259.485 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=80.704 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21517.546 grad(E)=0.618 E(BOND)=682.725 E(ANGL)=207.973 | | E(DIHE)=2799.325 E(IMPR)=45.470 E(VDW )=1923.408 E(ELEC)=-27259.988 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=80.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21517.568 grad(E)=0.504 E(BOND)=682.668 E(ANGL)=208.031 | | E(DIHE)=2799.316 E(IMPR)=45.404 E(VDW )=1923.385 E(ELEC)=-27259.900 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=80.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21517.876 grad(E)=0.616 E(BOND)=682.876 E(ANGL)=207.716 | | E(DIHE)=2799.308 E(IMPR)=45.448 E(VDW )=1923.504 E(ELEC)=-27260.317 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=80.802 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21517.915 grad(E)=0.446 E(BOND)=682.804 E(ANGL)=207.783 | | E(DIHE)=2799.309 E(IMPR)=45.356 E(VDW )=1923.473 E(ELEC)=-27260.213 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=80.789 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21518.322 grad(E)=0.311 E(BOND)=682.988 E(ANGL)=207.677 | | E(DIHE)=2799.293 E(IMPR)=45.201 E(VDW )=1923.543 E(ELEC)=-27260.634 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=80.821 | | 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= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-21518.460 grad(E)=0.426 E(BOND)=683.270 E(ANGL)=207.626 | | E(DIHE)=2799.279 E(IMPR)=45.151 E(VDW )=1923.619 E(ELEC)=-27261.055 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=80.855 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21518.778 grad(E)=0.682 E(BOND)=683.834 E(ANGL)=207.681 | | E(DIHE)=2799.258 E(IMPR)=45.191 E(VDW )=1923.692 E(ELEC)=-27262.117 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=80.897 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21518.825 grad(E)=0.492 E(BOND)=683.662 E(ANGL)=207.651 | | E(DIHE)=2799.263 E(IMPR)=45.093 E(VDW )=1923.671 E(ELEC)=-27261.839 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=80.886 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.265 grad(E)=0.332 E(BOND)=683.930 E(ANGL)=207.686 | | E(DIHE)=2799.207 E(IMPR)=45.009 E(VDW )=1923.677 E(ELEC)=-27262.459 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=80.910 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21519.284 grad(E)=0.396 E(BOND)=684.027 E(ANGL)=207.712 | | E(DIHE)=2799.193 E(IMPR)=45.032 E(VDW )=1923.681 E(ELEC)=-27262.618 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=80.916 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21519.649 grad(E)=0.366 E(BOND)=683.702 E(ANGL)=207.620 | | E(DIHE)=2799.197 E(IMPR)=44.992 E(VDW )=1923.626 E(ELEC)=-27262.488 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=80.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21519.670 grad(E)=0.460 E(BOND)=683.623 E(ANGL)=207.606 | | E(DIHE)=2799.199 E(IMPR)=45.032 E(VDW )=1923.611 E(ELEC)=-27262.447 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=80.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.089 grad(E)=0.358 E(BOND)=683.007 E(ANGL)=207.479 | | E(DIHE)=2799.194 E(IMPR)=45.020 E(VDW )=1923.518 E(ELEC)=-27262.039 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=80.977 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21520.092 grad(E)=0.389 E(BOND)=682.960 E(ANGL)=207.473 | | E(DIHE)=2799.193 E(IMPR)=45.037 E(VDW )=1923.510 E(ELEC)=-27262.001 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=80.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.501 grad(E)=0.301 E(BOND)=682.625 E(ANGL)=207.408 | | E(DIHE)=2799.196 E(IMPR)=45.112 E(VDW )=1923.453 E(ELEC)=-27262.037 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=80.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21520.567 grad(E)=0.416 E(BOND)=682.484 E(ANGL)=207.406 | | E(DIHE)=2799.200 E(IMPR)=45.226 E(VDW )=1923.422 E(ELEC)=-27262.056 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.407 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.407 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.407 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.426 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.316 E(NOE)= 4.983 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.407 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.772 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.810 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.426 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.316 E(NOE)= 4.983 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.515 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.245 E(NOE)= 3.006 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.291 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.211 E(NOE)= 2.235 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.552 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.202 E(NOE)= 2.037 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.407 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.337 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.237 E(NOE)= 2.803 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.954 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.154 E(NOE)= 1.189 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.745 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.772 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.209 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.810 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.426 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.316 E(NOE)= 4.983 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.636 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.191 E(NOE)= 1.824 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.554 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.515 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.245 E(NOE)= 3.006 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.864 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 209 ========== set-i-atoms 78 ASP HB2 set-j-atoms 79 GLU HN R= 3.767 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.417 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.147 E(NOE)= 1.083 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.063 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.231 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.582 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.490 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.130 E(NOE)= 0.850 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.789 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.657 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.670 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.190 E(NOE)= 1.804 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.363 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.153 E(NOE)= 1.168 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.184 E(NOE)= 1.695 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.529 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.291 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.211 E(NOE)= 2.235 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.205 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.165 E(NOE)= 1.361 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.552 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.202 E(NOE)= 2.037 ========== spectrum 1 restraint 1363 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.358 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.138 E(NOE)= 0.950 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.754 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.654 E(NOE)= 21.407 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.337 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.237 E(NOE)= 2.803 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.299 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.199 E(NOE)= 1.979 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 35 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 35 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 35.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.332164E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.495 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.495355 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.276 1.329 -0.053 0.713 250.000 ( 40 N | 40 CA ) 1.378 1.458 -0.080 1.600 250.000 ( 39 C | 40 N ) 1.276 1.329 -0.053 0.698 250.000 ( 80 N | 80 CA ) 1.402 1.458 -0.056 0.797 250.000 ( 97 N | 97 CA ) 1.404 1.458 -0.054 0.720 250.000 ( 111 CG | 111 CD ) 1.467 1.520 -0.053 0.709 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186729E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 106.065 111.140 -5.075 1.961 250.000 ( 31 HN | 31 N | 31 CA ) 113.314 119.237 -5.923 0.534 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.217 109.283 -6.066 0.561 50.000 ( 30 C | 31 N | 31 HN ) 125.068 119.249 5.820 0.516 50.000 ( 38 HN | 38 N | 38 CA ) 112.675 119.237 -6.562 0.656 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.669 108.724 -7.055 0.758 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.219 108.693 6.526 0.649 50.000 ( 40 CA | 40 CB | 40 HB2 ) 102.821 109.283 -6.462 0.636 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.751 109.500 -5.749 0.503 50.000 ( 79 HB2 | 79 CB | 79 CG ) 114.047 108.724 5.323 0.432 50.000 ( 94 CA | 94 CB | 94 HB ) 103.202 108.278 -5.076 0.392 50.000 ( 98 CA | 98 CB | 98 HB1 ) 104.270 109.283 -5.014 0.383 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.560 109.283 -6.723 0.688 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.182 125.190 -6.008 0.550 50.000 ( 123 HN | 123 N | 123 CA ) 113.379 119.237 -5.857 0.523 50.000 ( 123 CB | 123 CG | 123 HG ) 101.379 109.249 -7.870 0.943 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 0.990 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.989903 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 14 CA | 14 C | 15 N | 15 CA ) 171.003 180.000 8.997 2.466 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -170.994 180.000 -9.006 2.470 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.960 180.000 5.040 0.774 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.329 180.000 5.671 0.980 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.544 180.000 -6.456 1.270 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) 174.706 180.000 5.294 0.854 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.433 180.000 -5.567 0.944 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) 174.835 180.000 5.165 0.812 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.224 180.000 -5.776 1.016 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.023 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.02316 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 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_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 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21653.629 grad(E)=2.455 E(BOND)=682.484 E(ANGL)=117.925 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.422 E(ELEC)=-27262.056 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3587 ----------------------- | Etotal =1939.041 grad(E)=109.805 E(BOND)=8405.486 E(ANGL)=15630.642 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=2517.069 E(ELEC)=-27498.751 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21653.734 grad(E)=2.459 E(BOND)=682.727 E(ANGL)=118.177 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.417 E(ELEC)=-27262.650 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21653.919 grad(E)=2.457 E(BOND)=682.689 E(ANGL)=118.100 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.413 E(ELEC)=-27262.717 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-21654.176 grad(E)=2.468 E(BOND)=682.778 E(ANGL)=117.939 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.437 E(ELEC)=-27262.926 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21654.885 grad(E)=2.458 E(BOND)=682.751 E(ANGL)=117.862 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.274 E(ELEC)=-27263.368 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-21655.300 grad(E)=2.456 E(BOND)=683.105 E(ANGL)=117.821 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.212 E(ELEC)=-27264.034 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-21655.308 grad(E)=2.490 E(BOND)=683.402 E(ANGL)=119.029 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.151 E(ELEC)=-27265.486 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0008 ----------------------- | Etotal =-21655.438 grad(E)=2.461 E(BOND)=683.213 E(ANGL)=118.347 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.177 E(ELEC)=-27264.770 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21655.651 grad(E)=2.456 E(BOND)=682.483 E(ANGL)=118.195 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1923.038 E(ELEC)=-27263.962 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-21655.739 grad(E)=2.458 E(BOND)=681.724 E(ANGL)=118.066 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1922.882 E(ELEC)=-27263.006 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-21656.096 grad(E)=2.456 E(BOND)=681.624 E(ANGL)=117.907 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1922.629 E(ELEC)=-27262.851 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0029 ----------------------- | Etotal =-21656.680 grad(E)=2.470 E(BOND)=681.683 E(ANGL)=117.420 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1921.839 E(ELEC)=-27262.217 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0012 ----------------------- | Etotal =-21655.599 grad(E)=2.611 E(BOND)=687.430 E(ANGL)=121.940 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1921.267 E(ELEC)=-27270.832 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21656.979 grad(E)=2.460 E(BOND)=683.306 E(ANGL)=118.473 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1921.613 E(ELEC)=-27264.967 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21657.143 grad(E)=2.454 E(BOND)=682.795 E(ANGL)=117.995 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1921.335 E(ELEC)=-27263.863 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21657.149 grad(E)=2.454 E(BOND)=682.702 E(ANGL)=117.895 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1921.274 E(ELEC)=-27263.615 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21657.246 grad(E)=2.454 E(BOND)=682.585 E(ANGL)=117.851 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1921.116 E(ELEC)=-27263.394 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0043 ----------------------- | Etotal =-21657.886 grad(E)=2.461 E(BOND)=681.647 E(ANGL)=117.520 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1919.741 E(ELEC)=-27261.389 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0042 ----------------------- | Etotal =-21658.093 grad(E)=2.482 E(BOND)=680.924 E(ANGL)=117.310 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1918.486 E(ELEC)=-27259.408 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-21657.735 grad(E)=2.537 E(BOND)=684.149 E(ANGL)=120.212 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1915.839 E(ELEC)=-27262.531 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0003 ----------------------- | Etotal =-21658.490 grad(E)=2.457 E(BOND)=682.151 E(ANGL)=118.171 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1917.325 E(ELEC)=-27260.732 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21658.602 grad(E)=2.454 E(BOND)=682.134 E(ANGL)=118.044 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1917.128 E(ELEC)=-27260.503 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21658.684 grad(E)=2.455 E(BOND)=682.211 E(ANGL)=117.818 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1916.767 E(ELEC)=-27260.076 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-21658.885 grad(E)=2.457 E(BOND)=682.999 E(ANGL)=118.130 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1916.571 E(ELEC)=-27261.181 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-21658.944 grad(E)=2.466 E(BOND)=683.782 E(ANGL)=118.471 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1916.399 E(ELEC)=-27262.192 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-21659.254 grad(E)=2.459 E(BOND)=683.568 E(ANGL)=117.862 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1915.922 E(ELEC)=-27261.201 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21659.266 grad(E)=2.462 E(BOND)=683.543 E(ANGL)=117.746 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1915.813 E(ELEC)=-27260.964 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-21659.646 grad(E)=2.458 E(BOND)=682.943 E(ANGL)=117.643 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1915.378 E(ELEC)=-27260.205 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0014 ----------------------- | Etotal =-21660.080 grad(E)=2.457 E(BOND)=681.693 E(ANGL)=117.439 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1914.306 E(ELEC)=-27258.113 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0020 ----------------------- | Etotal =-21659.075 grad(E)=2.599 E(BOND)=687.536 E(ANGL)=123.394 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1913.661 E(ELEC)=-27268.260 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-21660.157 grad(E)=2.457 E(BOND)=682.855 E(ANGL)=118.484 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1914.164 E(ELEC)=-27260.256 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21660.287 grad(E)=2.456 E(BOND)=682.399 E(ANGL)=118.283 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1913.936 E(ELEC)=-27259.500 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0014 ----------------------- | Etotal =-21660.472 grad(E)=2.466 E(BOND)=681.077 E(ANGL)=117.670 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1913.198 E(ELEC)=-27257.011 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-21661.000 grad(E)=2.460 E(BOND)=680.603 E(ANGL)=117.652 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1912.132 E(ELEC)=-27255.983 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0012 ----------------------- | Etotal =-21661.462 grad(E)=2.466 E(BOND)=679.987 E(ANGL)=117.732 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1909.949 E(ELEC)=-27253.726 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0017 ----------------------- | Etotal =-21659.036 grad(E)=2.716 E(BOND)=687.667 E(ANGL)=123.038 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1907.953 E(ELEC)=-27262.290 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-21661.685 grad(E)=2.459 E(BOND)=681.389 E(ANGL)=118.516 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1909.471 E(ELEC)=-27255.657 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21661.818 grad(E)=2.456 E(BOND)=681.414 E(ANGL)=117.910 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1909.297 E(ELEC)=-27255.034 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.832 grad(E)=2.458 E(BOND)=681.454 E(ANGL)=117.645 | | E(DIHE)=2799.200 E(IMPR)=1.645 E(VDW )=1909.217 E(ELEC)=-27254.743 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 783936 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 =-23901.192 grad(E)=2.265 E(BOND)=681.454 E(ANGL)=117.645 | | E(DIHE)=559.840 E(IMPR)=1.645 E(VDW )=1909.217 E(ELEC)=-27254.743 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=80.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23910.313 grad(E)=1.910 E(BOND)=678.033 E(ANGL)=118.448 | | E(DIHE)=560.061 E(IMPR)=1.738 E(VDW )=1907.525 E(ELEC)=-27258.909 | | E(HARM)=0.011 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=80.779 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23930.067 grad(E)=2.295 E(BOND)=676.171 E(ANGL)=127.786 | | E(DIHE)=561.232 E(IMPR)=2.358 E(VDW )=1899.955 E(ELEC)=-27278.431 | | E(HARM)=0.342 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=79.834 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23959.382 grad(E)=1.788 E(BOND)=669.362 E(ANGL)=143.635 | | E(DIHE)=561.396 E(IMPR)=4.248 E(VDW )=1890.629 E(ELEC)=-27305.243 | | E(HARM)=1.514 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=73.643 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23959.405 grad(E)=1.845 E(BOND)=669.734 E(ANGL)=144.255 | | E(DIHE)=561.403 E(IMPR)=4.317 E(VDW )=1890.382 E(ELEC)=-27306.009 | | E(HARM)=1.562 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=73.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23984.205 grad(E)=1.525 E(BOND)=667.122 E(ANGL)=150.047 | | E(DIHE)=562.315 E(IMPR)=6.832 E(VDW )=1878.810 E(ELEC)=-27323.036 | | E(HARM)=3.020 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=69.165 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23987.982 grad(E)=2.104 E(BOND)=671.361 E(ANGL)=155.920 | | E(DIHE)=562.917 E(IMPR)=8.655 E(VDW )=1872.750 E(ELEC)=-27332.741 | | E(HARM)=4.208 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=66.855 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23998.490 grad(E)=2.526 E(BOND)=678.610 E(ANGL)=165.624 | | E(DIHE)=563.785 E(IMPR)=14.815 E(VDW )=1855.683 E(ELEC)=-27353.296 | | E(HARM)=8.441 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=63.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24005.761 grad(E)=1.417 E(BOND)=668.301 E(ANGL)=160.160 | | E(DIHE)=563.420 E(IMPR)=12.202 E(VDW )=1861.869 E(ELEC)=-27345.447 | | E(HARM)=6.557 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=64.594 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24017.218 grad(E)=1.069 E(BOND)=665.334 E(ANGL)=161.346 | | E(DIHE)=563.557 E(IMPR)=13.760 E(VDW )=1858.621 E(ELEC)=-27353.134 | | E(HARM)=7.669 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=63.890 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24019.184 grad(E)=1.478 E(BOND)=666.746 E(ANGL)=163.173 | | E(DIHE)=563.654 E(IMPR)=14.802 E(VDW )=1856.732 E(ELEC)=-27357.894 | | E(HARM)=8.465 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=63.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24028.838 grad(E)=1.625 E(BOND)=668.830 E(ANGL)=166.198 | | E(DIHE)=563.978 E(IMPR)=19.010 E(VDW )=1852.350 E(ELEC)=-27374.657 | | E(HARM)=11.740 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=61.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24029.653 grad(E)=1.243 E(BOND)=666.561 E(ANGL)=164.847 | | E(DIHE)=563.897 E(IMPR)=18.027 E(VDW )=1853.216 E(ELEC)=-27371.001 | | E(HARM)=10.942 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=61.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24039.184 grad(E)=0.969 E(BOND)=665.727 E(ANGL)=168.152 | | E(DIHE)=564.195 E(IMPR)=21.221 E(VDW )=1851.004 E(ELEC)=-27385.603 | | E(HARM)=13.816 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=60.241 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24040.124 grad(E)=1.241 E(BOND)=666.994 E(ANGL)=170.342 | | E(DIHE)=564.339 E(IMPR)=22.697 E(VDW )=1850.223 E(ELEC)=-27391.874 | | E(HARM)=15.207 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=59.647 | | 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= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24048.380 grad(E)=1.379 E(BOND)=665.284 E(ANGL)=175.763 | | E(DIHE)=564.714 E(IMPR)=25.944 E(VDW )=1850.776 E(ELEC)=-27410.742 | | E(HARM)=19.169 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=58.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24048.743 grad(E)=1.130 E(BOND)=664.450 E(ANGL)=174.499 | | E(DIHE)=564.643 E(IMPR)=25.362 E(VDW )=1850.623 E(ELEC)=-27407.529 | | E(HARM)=18.434 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=59.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24056.605 grad(E)=0.942 E(BOND)=662.800 E(ANGL)=176.552 | | E(DIHE)=564.955 E(IMPR)=26.540 E(VDW )=1851.951 E(ELEC)=-27420.248 | | E(HARM)=20.781 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=58.799 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24056.697 grad(E)=1.049 E(BOND)=663.110 E(ANGL)=176.994 | | E(DIHE)=564.996 E(IMPR)=26.693 E(VDW )=1852.138 E(ELEC)=-27421.788 | | E(HARM)=21.093 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=58.776 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24063.231 grad(E)=1.084 E(BOND)=665.086 E(ANGL)=178.876 | | E(DIHE)=565.567 E(IMPR)=28.369 E(VDW )=1850.301 E(ELEC)=-27435.457 | | E(HARM)=24.313 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=58.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24063.238 grad(E)=1.049 E(BOND)=664.876 E(ANGL)=178.771 | | E(DIHE)=565.547 E(IMPR)=28.311 E(VDW )=1850.354 E(ELEC)=-27435.008 | | E(HARM)=24.199 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=58.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24069.783 grad(E)=0.964 E(BOND)=664.907 E(ANGL)=177.821 | | E(DIHE)=565.934 E(IMPR)=29.876 E(VDW )=1847.310 E(ELEC)=-27443.397 | | E(HARM)=27.769 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=58.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24069.783 grad(E)=0.962 E(BOND)=664.901 E(ANGL)=177.820 | | E(DIHE)=565.933 E(IMPR)=29.873 E(VDW )=1847.314 E(ELEC)=-27443.385 | | E(HARM)=27.764 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=58.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24076.632 grad(E)=0.845 E(BOND)=663.023 E(ANGL)=178.328 | | E(DIHE)=566.426 E(IMPR)=29.696 E(VDW )=1845.064 E(ELEC)=-27449.321 | | E(HARM)=29.897 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=58.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-24076.948 grad(E)=1.037 E(BOND)=663.418 E(ANGL)=178.827 | | E(DIHE)=566.562 E(IMPR)=29.669 E(VDW )=1844.526 E(ELEC)=-27450.891 | | E(HARM)=30.521 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=58.710 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24081.196 grad(E)=1.268 E(BOND)=663.656 E(ANGL)=180.706 | | E(DIHE)=567.052 E(IMPR)=29.188 E(VDW )=1842.631 E(ELEC)=-27459.258 | | E(HARM)=33.523 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=59.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24082.051 grad(E)=0.854 E(BOND)=662.249 E(ANGL)=179.742 | | E(DIHE)=566.904 E(IMPR)=29.304 E(VDW )=1843.117 E(ELEC)=-27456.829 | | E(HARM)=32.586 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=59.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24086.416 grad(E)=0.637 E(BOND)=661.026 E(ANGL)=179.498 | | E(DIHE)=567.292 E(IMPR)=29.643 E(VDW )=1842.557 E(ELEC)=-27461.672 | | E(HARM)=34.564 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=59.536 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24086.837 grad(E)=0.805 E(BOND)=661.298 E(ANGL)=179.727 | | E(DIHE)=567.460 E(IMPR)=29.804 E(VDW )=1842.365 E(ELEC)=-27463.706 | | E(HARM)=35.445 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=59.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24089.977 grad(E)=1.009 E(BOND)=662.369 E(ANGL)=181.780 | | E(DIHE)=568.151 E(IMPR)=30.597 E(VDW )=1842.194 E(ELEC)=-27473.417 | | E(HARM)=38.327 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=58.741 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24090.232 grad(E)=0.778 E(BOND)=661.567 E(ANGL)=181.150 | | E(DIHE)=567.998 E(IMPR)=30.417 E(VDW )=1842.209 E(ELEC)=-27471.333 | | E(HARM)=37.682 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=58.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24093.803 grad(E)=0.634 E(BOND)=661.214 E(ANGL)=183.176 | | E(DIHE)=568.314 E(IMPR)=30.974 E(VDW )=1842.247 E(ELEC)=-27479.356 | | E(HARM)=39.759 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=58.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24093.858 grad(E)=0.711 E(BOND)=661.417 E(ANGL)=183.568 | | E(DIHE)=568.360 E(IMPR)=31.057 E(VDW )=1842.264 E(ELEC)=-27480.480 | | E(HARM)=40.064 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=58.562 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24096.785 grad(E)=0.740 E(BOND)=660.962 E(ANGL)=186.391 | | E(DIHE)=568.814 E(IMPR)=31.676 E(VDW )=1842.149 E(ELEC)=-27488.035 | | E(HARM)=42.104 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=57.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24096.786 grad(E)=0.724 E(BOND)=660.927 E(ANGL)=186.315 | | E(DIHE)=568.804 E(IMPR)=31.662 E(VDW )=1842.150 E(ELEC)=-27487.867 | | E(HARM)=42.057 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=58.002 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24099.717 grad(E)=0.640 E(BOND)=660.461 E(ANGL)=188.585 | | E(DIHE)=569.199 E(IMPR)=32.536 E(VDW )=1841.134 E(ELEC)=-27494.353 | | E(HARM)=44.280 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=57.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24099.717 grad(E)=0.638 E(BOND)=660.458 E(ANGL)=188.577 | | E(DIHE)=569.198 E(IMPR)=32.534 E(VDW )=1841.137 E(ELEC)=-27494.334 | | E(HARM)=44.273 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=57.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24102.173 grad(E)=0.618 E(BOND)=660.073 E(ANGL)=188.464 | | E(DIHE)=569.466 E(IMPR)=33.188 E(VDW )=1839.955 E(ELEC)=-27497.240 | | E(HARM)=45.859 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=56.988 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24102.186 grad(E)=0.662 E(BOND)=660.156 E(ANGL)=188.490 | | E(DIHE)=569.487 E(IMPR)=33.241 E(VDW )=1839.869 E(ELEC)=-27497.465 | | E(HARM)=45.987 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=56.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24104.818 grad(E)=0.591 E(BOND)=659.711 E(ANGL)=188.396 | | E(DIHE)=569.863 E(IMPR)=33.603 E(VDW )=1838.659 E(ELEC)=-27500.128 | | E(HARM)=47.299 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=56.610 | | 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24152.117 grad(E)=0.619 E(BOND)=659.711 E(ANGL)=188.396 | | E(DIHE)=569.863 E(IMPR)=33.603 E(VDW )=1838.659 E(ELEC)=-27500.128 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=56.610 | | 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= 0.0015 ----------------------- | Etotal =-24143.719 grad(E)=2.431 E(BOND)=668.510 E(ANGL)=191.912 | | E(DIHE)=569.745 E(IMPR)=34.384 E(VDW )=1837.169 E(ELEC)=-27504.879 | | E(HARM)=0.105 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=57.203 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24153.452 grad(E)=0.499 E(BOND)=659.286 E(ANGL)=188.899 | | E(DIHE)=569.826 E(IMPR)=33.806 E(VDW )=1838.241 E(ELEC)=-27501.402 | | E(HARM)=0.008 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=56.763 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24154.750 grad(E)=0.371 E(BOND)=659.156 E(ANGL)=189.511 | | E(DIHE)=569.887 E(IMPR)=34.093 E(VDW )=1838.047 E(ELEC)=-27503.335 | | E(HARM)=0.025 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=56.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24155.166 grad(E)=0.534 E(BOND)=659.528 E(ANGL)=190.289 | | E(DIHE)=569.947 E(IMPR)=34.377 E(VDW )=1837.871 E(ELEC)=-27505.199 | | E(HARM)=0.057 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=56.713 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24157.133 grad(E)=0.541 E(BOND)=659.331 E(ANGL)=191.107 | | E(DIHE)=570.046 E(IMPR)=35.070 E(VDW )=1837.182 E(ELEC)=-27508.094 | | E(HARM)=0.175 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=56.791 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24157.179 grad(E)=0.632 E(BOND)=659.484 E(ANGL)=191.325 | | E(DIHE)=570.065 E(IMPR)=35.198 E(VDW )=1837.066 E(ELEC)=-27508.614 | | E(HARM)=0.205 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=56.807 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24159.534 grad(E)=0.535 E(BOND)=659.354 E(ANGL)=192.813 | | E(DIHE)=570.244 E(IMPR)=36.126 E(VDW )=1835.582 E(ELEC)=-27512.597 | | E(HARM)=0.475 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=57.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24159.609 grad(E)=0.633 E(BOND)=659.578 E(ANGL)=193.231 | | E(DIHE)=570.284 E(IMPR)=36.331 E(VDW )=1835.278 E(ELEC)=-27513.450 | | E(HARM)=0.551 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=57.241 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24161.998 grad(E)=0.618 E(BOND)=659.885 E(ANGL)=195.233 | | E(DIHE)=570.547 E(IMPR)=37.605 E(VDW )=1833.702 E(ELEC)=-27518.776 | | E(HARM)=1.112 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=57.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24162.000 grad(E)=0.604 E(BOND)=659.842 E(ANGL)=195.172 | | E(DIHE)=570.540 E(IMPR)=37.573 E(VDW )=1833.738 E(ELEC)=-27518.646 | | E(HARM)=1.095 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=57.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24164.237 grad(E)=0.603 E(BOND)=659.647 E(ANGL)=196.406 | | E(DIHE)=570.703 E(IMPR)=38.575 E(VDW )=1832.696 E(ELEC)=-27522.497 | | E(HARM)=1.752 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=57.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24164.241 grad(E)=0.628 E(BOND)=659.694 E(ANGL)=196.483 | | E(DIHE)=570.711 E(IMPR)=38.623 E(VDW )=1832.651 E(ELEC)=-27522.675 | | E(HARM)=1.787 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=57.289 | | 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= 0.0007 ----------------------- | Etotal =-24166.620 grad(E)=0.563 E(BOND)=659.889 E(ANGL)=199.106 | | E(DIHE)=571.094 E(IMPR)=39.808 E(VDW )=1832.011 E(ELEC)=-27529.607 | | E(HARM)=2.672 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=57.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24166.625 grad(E)=0.588 E(BOND)=659.962 E(ANGL)=199.244 | | E(DIHE)=571.112 E(IMPR)=39.863 E(VDW )=1831.985 E(ELEC)=-27529.919 | | E(HARM)=2.717 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=57.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24169.242 grad(E)=0.535 E(BOND)=659.749 E(ANGL)=200.950 | | E(DIHE)=571.409 E(IMPR)=40.857 E(VDW )=1832.292 E(ELEC)=-27536.346 | | E(HARM)=3.693 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=56.737 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24169.432 grad(E)=0.691 E(BOND)=660.105 E(ANGL)=201.713 | | E(DIHE)=571.517 E(IMPR)=41.216 E(VDW )=1832.423 E(ELEC)=-27538.616 | | E(HARM)=4.083 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=56.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24172.039 grad(E)=0.684 E(BOND)=659.987 E(ANGL)=203.338 | | E(DIHE)=572.039 E(IMPR)=42.375 E(VDW )=1833.008 E(ELEC)=-27546.469 | | E(HARM)=5.757 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=56.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24172.052 grad(E)=0.637 E(BOND)=659.874 E(ANGL)=203.192 | | E(DIHE)=572.003 E(IMPR)=42.295 E(VDW )=1832.963 E(ELEC)=-27545.940 | | E(HARM)=5.634 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=56.297 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24174.591 grad(E)=0.535 E(BOND)=660.035 E(ANGL)=204.543 | | E(DIHE)=572.531 E(IMPR)=42.910 E(VDW )=1833.434 E(ELEC)=-27552.352 | | E(HARM)=7.099 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=55.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24174.645 grad(E)=0.615 E(BOND)=660.286 E(ANGL)=204.848 | | E(DIHE)=572.620 E(IMPR)=43.017 E(VDW )=1833.523 E(ELEC)=-27553.428 | | E(HARM)=7.366 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=55.812 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24176.602 grad(E)=0.718 E(BOND)=659.861 E(ANGL)=205.876 | | E(DIHE)=573.075 E(IMPR)=43.468 E(VDW )=1833.532 E(ELEC)=-27558.805 | | E(HARM)=9.197 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=55.806 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-24176.666 grad(E)=0.607 E(BOND)=659.685 E(ANGL)=205.656 | | E(DIHE)=573.005 E(IMPR)=43.396 E(VDW )=1833.522 E(ELEC)=-27557.984 | | E(HARM)=8.900 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=55.805 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24178.891 grad(E)=0.532 E(BOND)=659.552 E(ANGL)=206.772 | | E(DIHE)=573.539 E(IMPR)=43.559 E(VDW )=1833.101 E(ELEC)=-27563.063 | | E(HARM)=10.502 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=55.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24178.917 grad(E)=0.593 E(BOND)=659.678 E(ANGL)=206.961 | | E(DIHE)=573.605 E(IMPR)=43.582 E(VDW )=1833.056 E(ELEC)=-27563.686 | | E(HARM)=10.712 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=55.900 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24180.314 grad(E)=0.680 E(BOND)=660.189 E(ANGL)=207.766 | | E(DIHE)=574.166 E(IMPR)=43.685 E(VDW )=1832.233 E(ELEC)=-27568.298 | | E(HARM)=12.536 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=55.846 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24180.501 grad(E)=0.486 E(BOND)=659.717 E(ANGL)=207.457 | | E(DIHE)=574.021 E(IMPR)=43.653 E(VDW )=1832.432 E(ELEC)=-27567.114 | | E(HARM)=12.047 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=55.857 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24181.891 grad(E)=0.373 E(BOND)=659.258 E(ANGL)=207.081 | | E(DIHE)=574.213 E(IMPR)=43.568 E(VDW )=1831.969 E(ELEC)=-27568.224 | | E(HARM)=12.923 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=55.946 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24182.041 grad(E)=0.491 E(BOND)=659.339 E(ANGL)=207.018 | | E(DIHE)=574.302 E(IMPR)=43.535 E(VDW )=1831.772 E(ELEC)=-27568.729 | | E(HARM)=13.340 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=55.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24183.020 grad(E)=0.576 E(BOND)=659.441 E(ANGL)=207.660 | | E(DIHE)=574.717 E(IMPR)=43.367 E(VDW )=1831.361 E(ELEC)=-27571.648 | | E(HARM)=14.674 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=56.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24183.167 grad(E)=0.406 E(BOND)=659.153 E(ANGL)=207.407 | | E(DIHE)=574.605 E(IMPR)=43.407 E(VDW )=1831.460 E(ELEC)=-27570.871 | | E(HARM)=14.306 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=56.046 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24184.049 grad(E)=0.350 E(BOND)=659.111 E(ANGL)=207.589 | | E(DIHE)=574.711 E(IMPR)=43.391 E(VDW )=1831.262 E(ELEC)=-27572.419 | | E(HARM)=14.928 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=56.092 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24184.072 grad(E)=0.405 E(BOND)=659.189 E(ANGL)=207.653 | | E(DIHE)=574.731 E(IMPR)=43.390 E(VDW )=1831.227 E(ELEC)=-27572.716 | | E(HARM)=15.051 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=56.102 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24184.842 grad(E)=0.455 E(BOND)=658.956 E(ANGL)=207.994 | | E(DIHE)=574.901 E(IMPR)=43.486 E(VDW )=1831.182 E(ELEC)=-27574.638 | | E(HARM)=15.753 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=56.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24184.861 grad(E)=0.392 E(BOND)=658.911 E(ANGL)=207.926 | | E(DIHE)=574.878 E(IMPR)=43.471 E(VDW )=1831.185 E(ELEC)=-27574.380 | | E(HARM)=15.655 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=56.222 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24185.617 grad(E)=0.388 E(BOND)=658.609 E(ANGL)=208.206 | | E(DIHE)=575.017 E(IMPR)=43.694 E(VDW )=1831.077 E(ELEC)=-27576.145 | | E(HARM)=16.189 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=56.391 | | 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 =-24185.619 grad(E)=0.406 E(BOND)=658.614 E(ANGL)=208.227 | | E(DIHE)=575.024 E(IMPR)=43.706 E(VDW )=1831.072 E(ELEC)=-27576.233 | | E(HARM)=16.217 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=56.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-24186.430 grad(E)=0.342 E(BOND)=658.843 E(ANGL)=208.166 | | E(DIHE)=575.139 E(IMPR)=44.056 E(VDW )=1830.705 E(ELEC)=-27577.931 | | E(HARM)=16.733 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=56.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24186.433 grad(E)=0.364 E(BOND)=658.893 E(ANGL)=208.174 | | E(DIHE)=575.147 E(IMPR)=44.082 E(VDW )=1830.679 E(ELEC)=-27578.056 | | E(HARM)=16.772 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=56.501 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24187.124 grad(E)=0.335 E(BOND)=659.491 E(ANGL)=207.838 | | E(DIHE)=575.343 E(IMPR)=44.480 E(VDW )=1830.117 E(ELEC)=-27579.405 | | E(HARM)=17.212 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=56.431 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25932 -27.80606 -4.12558 velocity [A/ps] : -0.01744 -0.00260 -0.02505 ang. mom. [amu A/ps] : -77954.59783 -54217.58316 -15836.41038 kin. ener. [Kcal/mol] : 0.32848 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25932 -27.80606 -4.12558 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22453.774 E(kin)=1750.562 temperature=100.219 | | Etotal =-24204.336 grad(E)=0.362 E(BOND)=659.491 E(ANGL)=207.838 | | E(DIHE)=575.343 E(IMPR)=44.480 E(VDW )=1830.117 E(ELEC)=-27579.405 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=56.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20402.174 E(kin)=1440.349 temperature=82.459 | | Etotal =-21842.524 grad(E)=16.372 E(BOND)=1273.501 E(ANGL)=660.911 | | E(DIHE)=598.282 E(IMPR)=72.063 E(VDW )=1829.641 E(ELEC)=-26766.146 | | E(HARM)=424.611 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=59.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21262.902 E(kin)=1410.391 temperature=80.744 | | Etotal =-22673.293 grad(E)=12.748 E(BOND)=992.756 E(ANGL)=507.137 | | E(DIHE)=584.578 E(IMPR)=57.070 E(VDW )=1893.411 E(ELEC)=-27136.779 | | E(HARM)=364.316 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=60.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=658.132 E(kin)=175.141 temperature=10.027 | | Etotal =575.810 grad(E)=2.443 E(BOND)=102.947 E(ANGL)=104.338 | | E(DIHE)=5.756 E(IMPR)=7.628 E(VDW )=46.500 E(ELEC)=301.656 | | E(HARM)=149.497 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=2.729 | | 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 783655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20720.843 E(kin)=1785.704 temperature=102.231 | | Etotal =-22506.546 grad(E)=15.020 E(BOND)=996.553 E(ANGL)=623.483 | | E(DIHE)=608.267 E(IMPR)=69.413 E(VDW )=1922.807 E(ELEC)=-27171.774 | | E(HARM)=374.862 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=63.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20484.254 E(kin)=1812.186 temperature=103.747 | | Etotal =-22296.440 grad(E)=14.513 E(BOND)=1066.901 E(ANGL)=596.610 | | E(DIHE)=605.719 E(IMPR)=72.920 E(VDW )=1851.184 E(ELEC)=-26980.231 | | E(HARM)=428.367 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=57.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.346 E(kin)=145.036 temperature=8.303 | | Etotal =213.188 grad(E)=1.766 E(BOND)=95.511 E(ANGL)=73.179 | | E(DIHE)=3.639 E(IMPR)=1.888 E(VDW )=38.780 E(ELEC)=140.922 | | E(HARM)=30.632 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20873.578 E(kin)=1611.288 temperature=92.245 | | Etotal =-22484.866 grad(E)=13.630 E(BOND)=1029.829 E(ANGL)=551.874 | | E(DIHE)=595.149 E(IMPR)=64.995 E(VDW )=1872.298 E(ELEC)=-27058.505 | | E(HARM)=396.342 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=58.973 | | 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 100 steps ----------------------- | E(kin)+E(total)=615.039 E(kin)=257.322 temperature=14.732 | | Etotal =473.294 grad(E)=2.307 E(BOND)=105.993 E(ANGL)=100.609 | | E(DIHE)=11.616 E(IMPR)=9.679 E(VDW )=47.737 E(ELEC)=248.101 | | E(HARM)=112.559 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=3.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20582.394 E(kin)=1776.966 temperature=101.730 | | Etotal =-22359.360 grad(E)=14.022 E(BOND)=1050.196 E(ANGL)=571.490 | | E(DIHE)=606.114 E(IMPR)=64.442 E(VDW )=1894.032 E(ELEC)=-27018.914 | | E(HARM)=405.534 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=60.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20642.289 E(kin)=1723.854 temperature=98.690 | | Etotal =-22366.142 grad(E)=14.182 E(BOND)=1062.725 E(ANGL)=573.779 | | E(DIHE)=608.472 E(IMPR)=64.121 E(VDW )=1923.098 E(ELEC)=-27080.365 | | E(HARM)=416.438 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=60.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.243 E(kin)=106.212 temperature=6.081 | | Etotal =113.386 grad(E)=1.367 E(BOND)=82.661 E(ANGL)=46.356 | | E(DIHE)=1.774 E(IMPR)=1.881 E(VDW )=11.227 E(ELEC)=41.924 | | E(HARM)=23.819 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20796.482 E(kin)=1648.810 temperature=94.394 | | Etotal =-22445.292 grad(E)=13.814 E(BOND)=1040.794 E(ANGL)=559.176 | | E(DIHE)=599.590 E(IMPR)=64.703 E(VDW )=1889.231 E(ELEC)=-27065.792 | | E(HARM)=403.041 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=59.570 | | 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)=515.053 E(kin)=225.209 temperature=12.893 | | Etotal =395.924 grad(E)=2.059 E(BOND)=100.039 E(ANGL)=87.012 | | E(DIHE)=11.421 E(IMPR)=7.988 E(VDW )=46.203 E(ELEC)=204.275 | | E(HARM)=93.409 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20730.072 E(kin)=1744.258 temperature=99.858 | | Etotal =-22474.330 grad(E)=13.934 E(BOND)=1026.503 E(ANGL)=552.151 | | E(DIHE)=600.154 E(IMPR)=62.730 E(VDW )=1895.745 E(ELEC)=-27075.019 | | E(HARM)=393.940 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=62.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20653.992 E(kin)=1772.213 temperature=101.458 | | Etotal =-22426.205 grad(E)=14.156 E(BOND)=1039.566 E(ANGL)=564.600 | | E(DIHE)=601.800 E(IMPR)=66.798 E(VDW )=1876.732 E(ELEC)=-27048.295 | | E(HARM)=407.775 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=60.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.977 E(kin)=69.160 temperature=3.959 | | Etotal =72.730 grad(E)=0.719 E(BOND)=67.277 E(ANGL)=25.377 | | E(DIHE)=4.344 E(IMPR)=2.567 E(VDW )=9.597 E(ELEC)=40.395 | | E(HARM)=9.759 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=3.654 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20760.859 E(kin)=1679.661 temperature=96.160 | | Etotal =-22440.520 grad(E)=13.900 E(BOND)=1040.487 E(ANGL)=560.532 | | E(DIHE)=600.142 E(IMPR)=65.227 E(VDW )=1886.107 E(ELEC)=-27061.417 | | E(HARM)=404.224 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=59.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=450.635 E(kin)=205.160 temperature=11.745 | | Etotal =344.903 grad(E)=1.825 E(BOND)=92.939 E(ANGL)=76.451 | | E(DIHE)=10.172 E(IMPR)=7.094 E(VDW )=40.661 E(ELEC)=178.218 | | E(HARM)=81.067 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=3.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25874 -27.80693 -4.12336 velocity [A/ps] : 0.01373 -0.01954 0.00074 ang. mom. [amu A/ps] : 29097.82479 104740.32784 281499.63314 kin. ener. [Kcal/mol] : 0.19985 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25874 -27.80693 -4.12336 velocity [A/ps] : -0.01684 -0.03026 -0.02798 ang. mom. [amu A/ps] : 94788.05387 8488.13621 4718.72809 kin. ener. [Kcal/mol] : 0.69403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25874 -27.80693 -4.12336 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19366.504 E(kin)=3501.767 temperature=200.474 | | Etotal =-22868.270 grad(E)=13.570 E(BOND)=1026.503 E(ANGL)=552.151 | | E(DIHE)=600.154 E(IMPR)=62.730 E(VDW )=1895.745 E(ELEC)=-27075.019 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=62.092 | | 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 783350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16771.698 E(kin)=3249.375 temperature=186.025 | | Etotal =-20021.073 grad(E)=22.601 E(BOND)=1820.403 E(ANGL)=1033.758 | | E(DIHE)=614.231 E(IMPR)=83.937 E(VDW )=1831.759 E(ELEC)=-26292.551 | | E(HARM)=810.489 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=68.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17834.122 E(kin)=3065.809 temperature=175.516 | | Etotal =-20899.931 grad(E)=19.982 E(BOND)=1492.994 E(ANGL)=894.069 | | E(DIHE)=605.631 E(IMPR)=73.457 E(VDW )=1876.412 E(ELEC)=-26604.105 | | E(HARM)=691.351 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=63.687 | | 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)=845.117 E(kin)=219.007 temperature=12.538 | | Etotal =723.798 grad(E)=1.782 E(BOND)=133.445 E(ANGL)=111.078 | | E(DIHE)=5.052 E(IMPR)=6.567 E(VDW )=73.903 E(ELEC)=345.541 | | E(HARM)=270.972 E(CDIH)=1.605 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 783021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17048.612 E(kin)=3527.181 temperature=201.929 | | Etotal =-20575.792 grad(E)=21.928 E(BOND)=1597.968 E(ANGL)=1050.229 | | E(DIHE)=619.750 E(IMPR)=79.160 E(VDW )=2006.173 E(ELEC)=-26762.036 | | E(HARM)=756.016 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=69.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16844.674 E(kin)=3548.401 temperature=203.144 | | Etotal =-20393.075 grad(E)=21.562 E(BOND)=1625.280 E(ANGL)=992.337 | | E(DIHE)=618.972 E(IMPR)=82.421 E(VDW )=1928.744 E(ELEC)=-26496.737 | | E(HARM)=784.698 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=63.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.797 E(kin)=126.856 temperature=7.262 | | Etotal =185.500 grad(E)=1.056 E(BOND)=105.137 E(ANGL)=66.591 | | E(DIHE)=1.933 E(IMPR)=1.961 E(VDW )=49.796 E(ELEC)=158.515 | | E(HARM)=25.281 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17339.398 E(kin)=3307.105 temperature=189.330 | | Etotal =-20646.503 grad(E)=20.772 E(BOND)=1559.137 E(ANGL)=943.203 | | E(DIHE)=612.302 E(IMPR)=77.939 E(VDW )=1902.578 E(ELEC)=-26550.421 | | E(HARM)=738.025 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=63.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=780.564 E(kin)=300.419 temperature=17.199 | | Etotal =585.980 grad(E)=1.664 E(BOND)=137.134 E(ANGL)=103.926 | | E(DIHE)=7.689 E(IMPR)=6.601 E(VDW )=68.230 E(ELEC)=274.125 | | E(HARM)=198.018 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16922.843 E(kin)=3412.371 temperature=195.356 | | Etotal =-20335.214 grad(E)=21.817 E(BOND)=1641.346 E(ANGL)=1060.756 | | E(DIHE)=621.089 E(IMPR)=90.167 E(VDW )=1930.134 E(ELEC)=-26524.293 | | E(HARM)=775.776 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=63.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17013.586 E(kin)=3468.922 temperature=198.594 | | Etotal =-20482.507 grad(E)=21.286 E(BOND)=1604.949 E(ANGL)=986.531 | | E(DIHE)=617.384 E(IMPR)=81.428 E(VDW )=1935.989 E(ELEC)=-26559.583 | | E(HARM)=779.247 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=64.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.970 E(kin)=96.188 temperature=5.507 | | Etotal =112.065 grad(E)=0.915 E(BOND)=86.800 E(ANGL)=54.809 | | E(DIHE)=2.702 E(IMPR)=3.117 E(VDW )=26.887 E(ELEC)=72.851 | | E(HARM)=20.126 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=2.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17230.794 E(kin)=3361.044 temperature=192.418 | | Etotal =-20591.838 grad(E)=20.943 E(BOND)=1574.408 E(ANGL)=957.645 | | E(DIHE)=613.996 E(IMPR)=79.102 E(VDW )=1913.715 E(ELEC)=-26553.475 | | E(HARM)=751.766 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=63.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=656.260 E(kin)=262.813 temperature=15.046 | | Etotal =488.956 grad(E)=1.478 E(BOND)=124.559 E(ANGL)=92.838 | | E(DIHE)=6.898 E(IMPR)=5.915 E(VDW )=59.938 E(ELEC)=227.781 | | E(HARM)=163.258 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=4.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17113.571 E(kin)=3749.381 temperature=214.650 | | Etotal =-20862.951 grad(E)=19.811 E(BOND)=1468.050 E(ANGL)=898.723 | | E(DIHE)=610.333 E(IMPR)=76.186 E(VDW )=1923.622 E(ELEC)=-26640.440 | | E(HARM)=726.023 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=63.910 | | 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)=-16970.981 E(kin)=3533.628 temperature=202.298 | | Etotal =-20504.609 grad(E)=21.298 E(BOND)=1598.900 E(ANGL)=984.594 | | E(DIHE)=614.024 E(IMPR)=83.392 E(VDW )=1951.493 E(ELEC)=-26582.562 | | E(HARM)=772.828 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=65.410 | | 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)=56.123 E(kin)=83.892 temperature=4.803 | | Etotal =116.098 grad(E)=0.729 E(BOND)=90.902 E(ANGL)=46.250 | | E(DIHE)=2.271 E(IMPR)=4.981 E(VDW )=16.123 E(ELEC)=88.576 | | E(HARM)=13.207 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17165.841 E(kin)=3404.190 temperature=194.888 | | Etotal =-20570.031 grad(E)=21.032 E(BOND)=1580.531 E(ANGL)=964.383 | | E(DIHE)=614.003 E(IMPR)=80.174 E(VDW )=1923.159 E(ELEC)=-26560.747 | | E(HARM)=757.031 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=64.269 | | 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 200 steps ----------------------- | E(kin)+E(total)=580.045 E(kin)=243.202 temperature=13.923 | | Etotal =429.074 grad(E)=1.339 E(BOND)=117.535 E(ANGL)=84.470 | | E(DIHE)=6.081 E(IMPR)=5.991 E(VDW )=55.019 E(ELEC)=202.567 | | E(HARM)=141.834 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=3.926 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25967 -27.80804 -4.12499 velocity [A/ps] : 0.00426 -0.01751 0.00367 ang. mom. [amu A/ps] : -4595.65577 -70652.61014 -93676.01775 kin. ener. [Kcal/mol] : 0.11840 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25967 -27.80804 -4.12499 velocity [A/ps] : 0.04008 -0.02090 0.01459 ang. mom. [amu A/ps] : 208036.44288 160904.71949 28784.28134 kin. ener. [Kcal/mol] : 0.78988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25967 -27.80804 -4.12499 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16331.843 E(kin)=5257.131 temperature=300.968 | | Etotal =-21588.974 grad(E)=19.347 E(BOND)=1468.050 E(ANGL)=898.723 | | E(DIHE)=610.333 E(IMPR)=76.186 E(VDW )=1923.622 E(ELEC)=-26640.440 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=63.910 | | 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 782668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12999.893 E(kin)=4978.497 temperature=285.016 | | Etotal =-17978.391 grad(E)=27.812 E(BOND)=2417.402 E(ANGL)=1478.164 | | E(DIHE)=632.290 E(IMPR)=101.304 E(VDW )=1808.899 E(ELEC)=-25701.411 | | E(HARM)=1207.373 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=68.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14376.087 E(kin)=4691.436 temperature=268.582 | | Etotal =-19067.523 grad(E)=25.358 E(BOND)=2015.765 E(ANGL)=1283.948 | | E(DIHE)=618.190 E(IMPR)=88.576 E(VDW )=1900.584 E(ELEC)=-26069.317 | | E(HARM)=1016.126 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=70.113 | | 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)=1108.954 E(kin)=281.895 temperature=16.138 | | Etotal =960.745 grad(E)=1.829 E(BOND)=168.477 E(ANGL)=152.467 | | E(DIHE)=5.389 E(IMPR)=9.864 E(VDW )=88.365 E(ELEC)=378.848 | | E(HARM)=410.639 E(CDIH)=1.838 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 | ------------------------------------------------------------------------------- NBONDS: found 782410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13305.371 E(kin)=5302.792 temperature=303.582 | | Etotal =-18608.162 grad(E)=27.512 E(BOND)=2174.006 E(ANGL)=1466.463 | | E(DIHE)=634.937 E(IMPR)=95.522 E(VDW )=1996.610 E(ELEC)=-26177.499 | | E(HARM)=1133.177 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=62.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13069.648 E(kin)=5300.386 temperature=303.444 | | Etotal =-18370.034 grad(E)=27.137 E(BOND)=2201.638 E(ANGL)=1427.726 | | E(DIHE)=633.493 E(IMPR)=100.233 E(VDW )=1911.546 E(ELEC)=-25866.263 | | E(HARM)=1140.851 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=70.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.872 E(kin)=132.720 temperature=7.598 | | Etotal =206.111 grad(E)=0.949 E(BOND)=113.658 E(ANGL)=75.221 | | E(DIHE)=3.639 E(IMPR)=3.264 E(VDW )=45.327 E(ELEC)=189.763 | | E(HARM)=11.046 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=2.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13722.868 E(kin)=4995.911 temperature=286.013 | | Etotal =-18718.778 grad(E)=26.248 E(BOND)=2108.702 E(ANGL)=1355.837 | | E(DIHE)=625.841 E(IMPR)=94.405 E(VDW )=1906.065 E(ELEC)=-25967.790 | | E(HARM)=1078.489 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=70.222 | | 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 100 steps ----------------------- | E(kin)+E(total)=1025.093 E(kin)=375.825 temperature=21.516 | | Etotal =777.418 grad(E)=1.707 E(BOND)=171.139 E(ANGL)=140.073 | | E(DIHE)=8.927 E(IMPR)=9.378 E(VDW )=70.438 E(ELEC)=316.348 | | E(HARM)=297.090 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=4.707 | | 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 782699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13205.398 E(kin)=5136.571 temperature=294.066 | | Etotal =-18341.969 grad(E)=27.253 E(BOND)=2178.300 E(ANGL)=1428.823 | | E(DIHE)=633.829 E(IMPR)=94.441 E(VDW )=1900.803 E(ELEC)=-25845.022 | | E(HARM)=1187.365 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=67.970 | | 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)=-13334.508 E(kin)=5218.032 temperature=298.730 | | Etotal =-18552.541 grad(E)=26.796 E(BOND)=2164.086 E(ANGL)=1376.279 | | E(DIHE)=636.787 E(IMPR)=88.789 E(VDW )=1942.485 E(ELEC)=-25982.920 | | E(HARM)=1144.149 E(CDIH)=9.113 E(NCS )=0.000 E(NOE )=68.692 | | 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)=60.197 E(kin)=110.981 temperature=6.354 | | Etotal =135.138 grad(E)=0.777 E(BOND)=102.448 E(ANGL)=60.135 | | E(DIHE)=3.420 E(IMPR)=3.741 E(VDW )=25.093 E(ELEC)=73.085 | | E(HARM)=33.520 E(CDIH)=3.361 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)=-13593.414 E(kin)=5069.951 temperature=290.252 | | Etotal =-18663.366 grad(E)=26.430 E(BOND)=2127.163 E(ANGL)=1362.651 | | E(DIHE)=629.490 E(IMPR)=92.533 E(VDW )=1918.205 E(ELEC)=-25972.833 | | E(HARM)=1100.375 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=69.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=857.478 E(kin)=330.504 temperature=18.921 | | Etotal =644.320 grad(E)=1.487 E(BOND)=153.967 E(ANGL)=119.910 | | E(DIHE)=9.146 E(IMPR)=8.385 E(VDW )=61.744 E(ELEC)=261.818 | | E(HARM)=245.304 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13435.416 E(kin)=5510.598 temperature=315.479 | | Etotal =-18946.015 grad(E)=25.347 E(BOND)=1961.339 E(ANGL)=1253.422 | | E(DIHE)=624.955 E(IMPR)=90.039 E(VDW )=1953.082 E(ELEC)=-25985.694 | | E(HARM)=1075.057 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=73.997 | | 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)=-13274.486 E(kin)=5287.186 temperature=302.689 | | Etotal =-18561.672 grad(E)=26.840 E(BOND)=2154.504 E(ANGL)=1401.950 | | E(DIHE)=629.801 E(IMPR)=95.774 E(VDW )=1915.458 E(ELEC)=-25990.638 | | E(HARM)=1149.852 E(CDIH)=10.133 E(NCS )=0.000 E(NOE )=71.495 | | 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)=70.339 E(kin)=86.631 temperature=4.960 | | Etotal =127.202 grad(E)=0.646 E(BOND)=110.434 E(ANGL)=51.827 | | E(DIHE)=4.279 E(IMPR)=2.296 E(VDW )=22.546 E(ELEC)=104.855 | | E(HARM)=38.482 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13513.682 E(kin)=5124.260 temperature=293.361 | | Etotal =-18637.942 grad(E)=26.533 E(BOND)=2133.998 E(ANGL)=1372.476 | | E(DIHE)=629.568 E(IMPR)=93.343 E(VDW )=1917.518 E(ELEC)=-25977.284 | | E(HARM)=1112.745 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=70.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=756.148 E(kin)=304.383 temperature=17.426 | | Etotal =563.334 grad(E)=1.339 E(BOND)=144.805 E(ANGL)=108.374 | | E(DIHE)=8.206 E(IMPR)=7.484 E(VDW )=54.660 E(ELEC)=232.851 | | E(HARM)=214.382 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=4.620 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25768 -27.80741 -4.12432 velocity [A/ps] : -0.01593 0.00800 0.00492 ang. mom. [amu A/ps] :-178869.04174 -90462.73453 59911.56913 kin. ener. [Kcal/mol] : 0.11973 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25768 -27.80741 -4.12432 velocity [A/ps] : 0.00865 -0.04061 0.01133 ang. mom. [amu A/ps] : 88963.08331 191814.52761 -17300.00291 kin. ener. [Kcal/mol] : 0.64858 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25768 -27.80741 -4.12432 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13069.636 E(kin)=6951.436 temperature=397.966 | | Etotal =-20021.072 grad(E)=24.839 E(BOND)=1961.339 E(ANGL)=1253.422 | | E(DIHE)=624.955 E(IMPR)=90.039 E(VDW )=1953.082 E(ELEC)=-25985.694 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=73.997 | | 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 782435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9267.500 E(kin)=6738.801 temperature=385.793 | | Etotal =-16006.301 grad(E)=31.609 E(BOND)=2883.168 E(ANGL)=1814.582 | | E(DIHE)=643.875 E(IMPR)=113.391 E(VDW )=1761.793 E(ELEC)=-25000.743 | | E(HARM)=1677.270 E(CDIH)=16.544 E(NCS )=0.000 E(NOE )=83.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10903.848 E(kin)=6359.533 temperature=364.080 | | Etotal =-17263.381 grad(E)=29.458 E(BOND)=2500.115 E(ANGL)=1646.970 | | E(DIHE)=632.688 E(IMPR)=98.263 E(VDW )=1972.396 E(ELEC)=-25541.177 | | E(HARM)=1337.473 E(CDIH)=13.117 E(NCS )=0.000 E(NOE )=76.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1266.955 E(kin)=290.411 temperature=16.626 | | Etotal =1127.483 grad(E)=1.620 E(BOND)=186.310 E(ANGL)=152.645 | | E(DIHE)=5.042 E(IMPR)=8.982 E(VDW )=135.142 E(ELEC)=440.483 | | E(HARM)=555.101 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9511.021 E(kin)=6988.276 temperature=400.075 | | Etotal =-16499.296 grad(E)=31.537 E(BOND)=2658.259 E(ANGL)=1884.158 | | E(DIHE)=649.054 E(IMPR)=102.012 E(VDW )=1976.815 E(ELEC)=-25331.772 | | E(HARM)=1475.984 E(CDIH)=14.497 E(NCS )=0.000 E(NOE )=71.699 | | 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)=-9317.018 E(kin)=7034.696 temperature=402.733 | | Etotal =-16351.714 grad(E)=31.287 E(BOND)=2726.724 E(ANGL)=1808.528 | | E(DIHE)=649.289 E(IMPR)=107.689 E(VDW )=1825.055 E(ELEC)=-25107.479 | | E(HARM)=1548.742 E(CDIH)=12.150 E(NCS )=0.000 E(NOE )=77.587 | | 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)=145.338 E(kin)=128.489 temperature=7.356 | | Etotal =200.957 grad(E)=0.707 E(BOND)=153.164 E(ANGL)=71.783 | | E(DIHE)=2.446 E(IMPR)=2.800 E(VDW )=83.477 E(ELEC)=184.611 | | E(HARM)=62.480 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=6.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10110.433 E(kin)=6697.115 temperature=383.406 | | Etotal =-16807.548 grad(E)=30.372 E(BOND)=2613.419 E(ANGL)=1727.749 | | E(DIHE)=640.988 E(IMPR)=102.976 E(VDW )=1898.725 E(ELEC)=-25324.328 | | E(HARM)=1443.108 E(CDIH)=12.633 E(NCS )=0.000 E(NOE )=77.180 | | 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 100 steps ----------------------- | E(kin)+E(total)=1201.107 E(kin)=405.445 temperature=23.212 | | Etotal =929.293 grad(E)=1.549 E(BOND)=204.752 E(ANGL)=144.055 | | E(DIHE)=9.198 E(IMPR)=8.153 E(VDW )=134.325 E(ELEC)=401.344 | | E(HARM)=408.875 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=5.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9469.797 E(kin)=6912.738 temperature=395.751 | | Etotal =-16382.536 grad(E)=31.268 E(BOND)=2632.264 E(ANGL)=1798.398 | | E(DIHE)=642.336 E(IMPR)=111.483 E(VDW )=1955.219 E(ELEC)=-25154.246 | | E(HARM)=1540.523 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=81.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9520.717 E(kin)=6976.823 temperature=399.419 | | Etotal =-16497.540 grad(E)=31.063 E(BOND)=2675.961 E(ANGL)=1775.840 | | E(DIHE)=641.784 E(IMPR)=99.291 E(VDW )=1943.978 E(ELEC)=-25259.032 | | E(HARM)=1533.139 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=77.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.258 E(kin)=109.193 temperature=6.251 | | Etotal =118.640 grad(E)=0.752 E(BOND)=125.631 E(ANGL)=74.524 | | E(DIHE)=4.203 E(IMPR)=4.162 E(VDW )=38.084 E(ELEC)=106.561 | | E(HARM)=45.707 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=5.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9913.861 E(kin)=6790.351 temperature=388.744 | | Etotal =-16704.212 grad(E)=30.602 E(BOND)=2634.266 E(ANGL)=1743.780 | | E(DIHE)=641.254 E(IMPR)=101.748 E(VDW )=1913.810 E(ELEC)=-25302.563 | | E(HARM)=1473.118 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=77.181 | | 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)=1019.704 E(kin)=361.871 temperature=20.717 | | Etotal =775.740 grad(E)=1.376 E(BOND)=184.605 E(ANGL)=127.278 | | E(DIHE)=7.901 E(IMPR)=7.287 E(VDW )=113.874 E(ELEC)=334.839 | | E(HARM)=337.565 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=5.626 | | 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 782536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9640.184 E(kin)=7290.931 temperature=417.402 | | Etotal =-16931.115 grad(E)=29.374 E(BOND)=2529.156 E(ANGL)=1668.090 | | E(DIHE)=639.423 E(IMPR)=109.526 E(VDW )=1951.095 E(ELEC)=-25310.028 | | E(HARM)=1389.284 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=76.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9542.332 E(kin)=7023.878 temperature=402.113 | | Etotal =-16566.210 grad(E)=30.989 E(BOND)=2682.976 E(ANGL)=1795.753 | | E(DIHE)=637.252 E(IMPR)=113.613 E(VDW )=1935.271 E(ELEC)=-25337.843 | | E(HARM)=1515.174 E(CDIH)=15.251 E(NCS )=0.000 E(NOE )=76.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.463 E(kin)=105.305 temperature=6.029 | | Etotal =120.221 grad(E)=0.788 E(BOND)=144.795 E(ANGL)=67.925 | | E(DIHE)=3.615 E(IMPR)=2.585 E(VDW )=21.117 E(ELEC)=110.554 | | E(HARM)=52.221 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=2.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9820.979 E(kin)=6848.733 temperature=392.086 | | Etotal =-16669.711 grad(E)=30.699 E(BOND)=2646.444 E(ANGL)=1756.773 | | E(DIHE)=640.253 E(IMPR)=104.714 E(VDW )=1919.175 E(ELEC)=-25311.383 | | E(HARM)=1483.632 E(CDIH)=13.709 E(NCS )=0.000 E(NOE )=76.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=897.993 E(kin)=333.483 temperature=19.092 | | Etotal =677.136 grad(E)=1.266 E(BOND)=176.764 E(ANGL)=117.515 | | E(DIHE)=7.286 E(IMPR)=8.240 E(VDW )=99.616 E(ELEC)=295.596 | | E(HARM)=294.068 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26287 -27.81063 -4.13020 velocity [A/ps] : 0.07782 -0.02115 -0.04782 ang. mom. [amu A/ps] : 10742.89767 -93260.73619 17858.89983 kin. ener. [Kcal/mol] : 3.07771 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26287 -27.81063 -4.13020 velocity [A/ps] : 0.00853 0.02167 0.01565 ang. mom. [amu A/ps] : 29551.85759 -65347.37525 210446.17069 kin. ener. [Kcal/mol] : 0.27565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26287 -27.81063 -4.13020 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9630.750 E(kin)=8689.649 temperature=497.478 | | Etotal =-18320.399 grad(E)=28.850 E(BOND)=2529.156 E(ANGL)=1668.090 | | E(DIHE)=639.423 E(IMPR)=109.526 E(VDW )=1951.095 E(ELEC)=-25310.028 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=76.885 | | 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 782038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5428.110 E(kin)=8482.668 temperature=485.628 | | Etotal =-13910.778 grad(E)=35.529 E(BOND)=3368.550 E(ANGL)=2252.665 | | E(DIHE)=655.890 E(IMPR)=130.721 E(VDW )=1707.089 E(ELEC)=-24207.059 | | E(HARM)=2092.109 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=79.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7265.357 E(kin)=8041.119 temperature=460.350 | | Etotal =-15306.476 grad(E)=33.581 E(BOND)=3021.819 E(ANGL)=2120.881 | | E(DIHE)=643.215 E(IMPR)=118.690 E(VDW )=1853.003 E(ELEC)=-24790.354 | | E(HARM)=1631.103 E(CDIH)=14.319 E(NCS )=0.000 E(NOE )=80.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1390.260 E(kin)=312.050 temperature=17.865 | | Etotal =1250.831 grad(E)=1.688 E(BOND)=201.024 E(ANGL)=167.688 | | E(DIHE)=4.780 E(IMPR)=9.625 E(VDW )=141.472 E(ELEC)=376.843 | | E(HARM)=702.973 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5713.444 E(kin)=8728.358 temperature=499.694 | | Etotal =-14441.802 grad(E)=35.759 E(BOND)=3188.040 E(ANGL)=2356.038 | | E(DIHE)=658.170 E(IMPR)=131.141 E(VDW )=1949.559 E(ELEC)=-24666.209 | | E(HARM)=1839.363 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=87.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5437.431 E(kin)=8789.013 temperature=503.166 | | Etotal =-14226.444 grad(E)=35.484 E(BOND)=3274.978 E(ANGL)=2287.913 | | E(DIHE)=656.543 E(IMPR)=122.377 E(VDW )=1799.769 E(ELEC)=-24360.638 | | E(HARM)=1901.823 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=76.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.186 E(kin)=160.762 temperature=9.204 | | Etotal =256.912 grad(E)=0.723 E(BOND)=89.784 E(ANGL)=81.660 | | E(DIHE)=1.855 E(IMPR)=3.488 E(VDW )=72.614 E(ELEC)=178.151 | | E(HARM)=88.161 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=7.028 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6351.394 E(kin)=8415.066 temperature=481.758 | | Etotal =-14766.460 grad(E)=34.532 E(BOND)=3148.399 E(ANGL)=2204.397 | | E(DIHE)=649.879 E(IMPR)=120.534 E(VDW )=1826.386 E(ELEC)=-24575.496 | | E(HARM)=1766.463 E(CDIH)=14.225 E(NCS )=0.000 E(NOE )=78.754 | | 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 100 steps ----------------------- | E(kin)+E(total)=1348.190 E(kin)=448.828 temperature=25.695 | | Etotal =1052.097 grad(E)=1.609 E(BOND)=200.644 E(ANGL)=156.105 | | E(DIHE)=7.587 E(IMPR)=7.470 E(VDW )=115.551 E(ELEC)=364.744 | | E(HARM)=518.936 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=6.881 | | 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 781289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5639.244 E(kin)=8607.618 temperature=492.782 | | Etotal =-14246.862 grad(E)=35.567 E(BOND)=3296.641 E(ANGL)=2270.454 | | E(DIHE)=659.367 E(IMPR)=117.747 E(VDW )=1908.778 E(ELEC)=-24482.164 | | E(HARM)=1870.372 E(CDIH)=15.685 E(NCS )=0.000 E(NOE )=96.258 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5702.325 E(kin)=8717.095 temperature=499.049 | | Etotal =-14419.420 grad(E)=35.143 E(BOND)=3236.371 E(ANGL)=2253.020 | | E(DIHE)=660.500 E(IMPR)=121.169 E(VDW )=1895.029 E(ELEC)=-24553.283 | | E(HARM)=1867.616 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=86.028 | | 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)=31.273 E(kin)=96.327 temperature=5.515 | | Etotal =104.523 grad(E)=0.632 E(BOND)=84.482 E(ANGL)=72.508 | | E(DIHE)=4.666 E(IMPR)=6.041 E(VDW )=26.513 E(ELEC)=70.634 | | E(HARM)=21.013 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=6.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6135.038 E(kin)=8515.742 temperature=487.522 | | Etotal =-14650.780 grad(E)=34.736 E(BOND)=3177.723 E(ANGL)=2220.605 | | E(DIHE)=653.419 E(IMPR)=120.745 E(VDW )=1849.267 E(ELEC)=-24568.091 | | E(HARM)=1800.181 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=81.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1142.668 E(kin)=397.067 temperature=22.732 | | Etotal =876.552 grad(E)=1.394 E(BOND)=175.891 E(ANGL)=136.102 | | E(DIHE)=8.408 E(IMPR)=7.032 E(VDW )=100.910 E(ELEC)=300.774 | | E(HARM)=426.556 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=7.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5834.609 E(kin)=8978.492 temperature=514.014 | | Etotal =-14813.101 grad(E)=33.829 E(BOND)=3032.385 E(ANGL)=2123.684 | | E(DIHE)=655.312 E(IMPR)=124.468 E(VDW )=1921.146 E(ELEC)=-24528.693 | | E(HARM)=1746.318 E(CDIH)=21.732 E(NCS )=0.000 E(NOE )=90.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5685.281 E(kin)=8774.339 temperature=502.326 | | Etotal =-14459.619 grad(E)=35.049 E(BOND)=3208.923 E(ANGL)=2250.917 | | E(DIHE)=652.813 E(IMPR)=123.024 E(VDW )=1895.199 E(ELEC)=-24563.270 | | E(HARM)=1872.461 E(CDIH)=16.995 E(NCS )=0.000 E(NOE )=83.318 | | 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)=55.131 E(kin)=94.697 temperature=5.421 | | Etotal =124.034 grad(E)=0.601 E(BOND)=75.971 E(ANGL)=60.805 | | E(DIHE)=4.092 E(IMPR)=3.526 E(VDW )=38.464 E(ELEC)=72.372 | | E(HARM)=50.829 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=10.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6022.598 E(kin)=8580.391 temperature=491.223 | | Etotal =-14602.990 grad(E)=34.814 E(BOND)=3185.523 E(ANGL)=2228.183 | | E(DIHE)=653.268 E(IMPR)=121.315 E(VDW )=1860.750 E(ELEC)=-24566.886 | | E(HARM)=1818.251 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=81.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1008.938 E(kin)=364.728 temperature=20.881 | | Etotal =766.130 grad(E)=1.251 E(BOND)=157.571 E(ANGL)=122.431 | | E(DIHE)=7.568 E(IMPR)=6.417 E(VDW )=91.665 E(ELEC)=262.988 | | E(HARM)=371.602 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=8.407 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.01543 -0.00942 -0.00230 ang. mom. [amu A/ps] : -7424.72657-267535.14094 75521.22763 kin. ener. [Kcal/mol] : 0.11629 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.02073 0.01376 0.00403 ang. mom. [amu A/ps] :-338282.33897-229557.06439 131374.49203 kin. ener. [Kcal/mol] : 0.22240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/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 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 781332 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)=-6510.627 E(kin)=8738.167 temperature=500.256 | | Etotal =-15248.794 grad(E)=33.305 E(BOND)=3032.385 E(ANGL)=2123.684 | | E(DIHE)=1965.936 E(IMPR)=124.468 E(VDW )=1921.146 E(ELEC)=-24528.693 | | E(HARM)=0.000 E(CDIH)=21.732 E(NCS )=0.000 E(NOE )=90.548 | | 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 780834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5298.128 E(kin)=8557.220 temperature=489.896 | | Etotal =-13855.348 grad(E)=34.810 E(BOND)=3188.985 E(ANGL)=2442.551 | | E(DIHE)=1823.955 E(IMPR)=156.804 E(VDW )=1493.859 E(ELEC)=-23069.898 | | E(HARM)=0.000 E(CDIH)=24.098 E(NCS )=0.000 E(NOE )=84.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5907.039 E(kin)=8580.462 temperature=491.227 | | Etotal =-14487.501 grad(E)=34.012 E(BOND)=3161.119 E(ANGL)=2283.203 | | E(DIHE)=1863.840 E(IMPR)=144.383 E(VDW )=1855.743 E(ELEC)=-23905.053 | | E(HARM)=0.000 E(CDIH)=19.621 E(NCS )=0.000 E(NOE )=89.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=401.660 E(kin)=79.914 temperature=4.575 | | Etotal =407.679 grad(E)=0.427 E(BOND)=83.293 E(ANGL)=97.693 | | E(DIHE)=34.031 E(IMPR)=8.683 E(VDW )=188.872 E(ELEC)=479.141 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=10.152 | | 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 775270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4381.691 E(kin)=8608.999 temperature=492.861 | | Etotal =-12990.691 grad(E)=35.660 E(BOND)=3231.082 E(ANGL)=2577.638 | | E(DIHE)=1856.913 E(IMPR)=147.970 E(VDW )=823.530 E(ELEC)=-21728.108 | | E(HARM)=0.000 E(CDIH)=16.810 E(NCS )=0.000 E(NOE )=83.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4798.932 E(kin)=8624.486 temperature=493.747 | | Etotal =-13423.419 grad(E)=34.911 E(BOND)=3229.060 E(ANGL)=2472.625 | | E(DIHE)=1829.860 E(IMPR)=160.153 E(VDW )=1089.359 E(ELEC)=-22309.647 | | E(HARM)=0.000 E(CDIH)=17.202 E(NCS )=0.000 E(NOE )=87.969 | | 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)=272.119 E(kin)=58.610 temperature=3.355 | | Etotal =266.952 grad(E)=0.422 E(BOND)=63.583 E(ANGL)=57.194 | | E(DIHE)=11.828 E(IMPR)=9.814 E(VDW )=211.334 E(ELEC)=407.291 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5352.986 E(kin)=8602.474 temperature=492.487 | | Etotal =-13955.460 grad(E)=34.462 E(BOND)=3195.089 E(ANGL)=2377.914 | | E(DIHE)=1846.850 E(IMPR)=152.268 E(VDW )=1472.551 E(ELEC)=-23107.350 | | E(HARM)=0.000 E(CDIH)=18.412 E(NCS )=0.000 E(NOE )=88.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=651.663 E(kin)=73.452 temperature=4.205 | | Etotal =633.877 grad(E)=0.618 E(BOND)=81.512 E(ANGL)=124.007 | | E(DIHE)=30.621 E(IMPR)=12.167 E(VDW )=432.439 E(ELEC)=913.270 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=8.960 | | 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 765866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4035.998 E(kin)=8653.441 temperature=495.405 | | Etotal =-12689.440 grad(E)=36.133 E(BOND)=3270.463 E(ANGL)=2668.320 | | E(DIHE)=1868.601 E(IMPR)=179.000 E(VDW )=515.010 E(ELEC)=-21291.140 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=84.470 | | 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)=-4156.285 E(kin)=8694.138 temperature=497.735 | | Etotal =-12850.423 grad(E)=35.481 E(BOND)=3288.859 E(ANGL)=2571.621 | | E(DIHE)=1874.150 E(IMPR)=174.896 E(VDW )=610.651 E(ELEC)=-21474.744 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=88.387 | | 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 50 steps ----------------------- | E(kin)+E(total)=98.332 E(kin)=73.908 temperature=4.231 | | Etotal =105.262 grad(E)=0.467 E(BOND)=51.378 E(ANGL)=51.698 | | E(DIHE)=10.598 E(IMPR)=10.271 E(VDW )=98.736 E(ELEC)=143.783 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=6.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4954.086 E(kin)=8633.029 temperature=494.236 | | Etotal =-13587.114 grad(E)=34.801 E(BOND)=3226.346 E(ANGL)=2442.483 | | E(DIHE)=1855.950 E(IMPR)=159.811 E(VDW )=1185.251 E(ELEC)=-22563.148 | | E(HARM)=0.000 E(CDIH)=17.527 E(NCS )=0.000 E(NOE )=88.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=777.545 E(kin)=85.351 temperature=4.886 | | Etotal =736.829 grad(E)=0.747 E(BOND)=85.225 E(ANGL)=139.575 | | E(DIHE)=28.778 E(IMPR)=15.736 E(VDW )=541.296 E(ELEC)=1074.823 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=8.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3910.666 E(kin)=8707.001 temperature=498.471 | | Etotal =-12617.666 grad(E)=35.807 E(BOND)=3361.120 E(ANGL)=2660.062 | | E(DIHE)=1841.734 E(IMPR)=180.004 E(VDW )=627.497 E(ELEC)=-21385.433 | | E(HARM)=0.000 E(CDIH)=13.458 E(NCS )=0.000 E(NOE )=83.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3933.193 E(kin)=8720.301 temperature=499.233 | | Etotal =-12653.494 grad(E)=35.664 E(BOND)=3312.884 E(ANGL)=2614.638 | | E(DIHE)=1853.589 E(IMPR)=174.705 E(VDW )=594.869 E(ELEC)=-21313.195 | | E(HARM)=0.000 E(CDIH)=19.740 E(NCS )=0.000 E(NOE )=89.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.947 E(kin)=84.514 temperature=4.838 | | Etotal =94.659 grad(E)=0.540 E(BOND)=61.500 E(ANGL)=56.493 | | E(DIHE)=11.652 E(IMPR)=4.058 E(VDW )=61.088 E(ELEC)=44.358 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=6.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4698.862 E(kin)=8654.847 temperature=495.485 | | Etotal =-13353.709 grad(E)=35.017 E(BOND)=3247.980 E(ANGL)=2485.522 | | E(DIHE)=1855.360 E(IMPR)=163.534 E(VDW )=1037.656 E(ELEC)=-22250.660 | | E(HARM)=0.000 E(CDIH)=18.080 E(NCS )=0.000 E(NOE )=88.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=806.014 E(kin)=93.152 temperature=5.333 | | Etotal =756.876 grad(E)=0.795 E(BOND)=88.302 E(ANGL)=144.795 | | E(DIHE)=25.615 E(IMPR)=15.213 E(VDW )=534.824 E(ELEC)=1076.973 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=7.828 | | 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 745444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3686.956 E(kin)=8812.835 temperature=504.530 | | Etotal =-12499.792 grad(E)=35.222 E(BOND)=3404.008 E(ANGL)=2567.527 | | E(DIHE)=1852.183 E(IMPR)=166.747 E(VDW )=628.058 E(ELEC)=-21228.440 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=94.731 | | 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)=-3809.442 E(kin)=8706.313 temperature=498.432 | | Etotal =-12515.754 grad(E)=35.731 E(BOND)=3328.684 E(ANGL)=2643.479 | | E(DIHE)=1845.229 E(IMPR)=179.537 E(VDW )=594.848 E(ELEC)=-21220.547 | | E(HARM)=0.000 E(CDIH)=19.873 E(NCS )=0.000 E(NOE )=93.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.693 E(kin)=77.066 temperature=4.412 | | Etotal =106.627 grad(E)=0.588 E(BOND)=61.180 E(ANGL)=61.137 | | E(DIHE)=12.029 E(IMPR)=4.913 E(VDW )=31.455 E(ELEC)=71.247 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=4.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4520.978 E(kin)=8665.140 temperature=496.075 | | Etotal =-13186.118 grad(E)=35.160 E(BOND)=3264.121 E(ANGL)=2517.113 | | E(DIHE)=1853.334 E(IMPR)=166.735 E(VDW )=949.094 E(ELEC)=-22044.637 | | E(HARM)=0.000 E(CDIH)=18.439 E(NCS )=0.000 E(NOE )=89.684 | | 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 250 steps ----------------------- | E(kin)+E(total)=804.531 E(kin)=92.485 temperature=5.295 | | Etotal =756.908 grad(E)=0.810 E(BOND)=89.602 E(ANGL)=146.670 | | E(DIHE)=23.880 E(IMPR)=15.197 E(VDW )=510.294 E(ELEC)=1048.186 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=7.528 | | 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 737265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3590.962 E(kin)=8754.418 temperature=501.186 | | Etotal =-12345.380 grad(E)=35.405 E(BOND)=3385.284 E(ANGL)=2589.819 | | E(DIHE)=1817.200 E(IMPR)=176.097 E(VDW )=639.525 E(ELEC)=-21070.280 | | E(HARM)=0.000 E(CDIH)=17.496 E(NCS )=0.000 E(NOE )=99.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3640.445 E(kin)=8720.108 temperature=499.222 | | Etotal =-12360.553 grad(E)=35.954 E(BOND)=3365.513 E(ANGL)=2640.989 | | E(DIHE)=1830.399 E(IMPR)=174.869 E(VDW )=693.980 E(ELEC)=-21178.381 | | E(HARM)=0.000 E(CDIH)=21.743 E(NCS )=0.000 E(NOE )=90.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.591 E(kin)=65.882 temperature=3.772 | | Etotal =79.189 grad(E)=0.448 E(BOND)=50.538 E(ANGL)=56.237 | | E(DIHE)=12.198 E(IMPR)=6.019 E(VDW )=39.605 E(ELEC)=54.448 | | E(HARM)=0.000 E(CDIH)=4.760 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)=-4374.223 E(kin)=8674.301 temperature=496.599 | | Etotal =-13048.524 grad(E)=35.292 E(BOND)=3281.020 E(ANGL)=2537.759 | | E(DIHE)=1849.511 E(IMPR)=168.090 E(VDW )=906.575 E(ELEC)=-21900.261 | | E(HARM)=0.000 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=89.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=804.590 E(kin)=90.945 temperature=5.207 | | Etotal =757.054 grad(E)=0.817 E(BOND)=92.433 E(ANGL)=143.476 | | E(DIHE)=23.939 E(IMPR)=14.411 E(VDW )=475.711 E(ELEC)=1010.096 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=7.358 | | 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 731562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3655.446 E(kin)=8803.172 temperature=503.977 | | Etotal =-12458.618 grad(E)=35.561 E(BOND)=3361.654 E(ANGL)=2578.295 | | E(DIHE)=1840.564 E(IMPR)=170.211 E(VDW )=522.565 E(ELEC)=-21046.742 | | E(HARM)=0.000 E(CDIH)=21.864 E(NCS )=0.000 E(NOE )=92.971 | | 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)=-3580.872 E(kin)=8745.311 temperature=500.664 | | Etotal =-12326.183 grad(E)=36.015 E(BOND)=3352.397 E(ANGL)=2647.616 | | E(DIHE)=1834.287 E(IMPR)=178.211 E(VDW )=586.214 E(ELEC)=-21040.476 | | E(HARM)=0.000 E(CDIH)=23.532 E(NCS )=0.000 E(NOE )=92.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.870 E(kin)=64.677 temperature=3.703 | | Etotal =81.422 grad(E)=0.370 E(BOND)=60.174 E(ANGL)=48.196 | | E(DIHE)=11.432 E(IMPR)=6.158 E(VDW )=33.529 E(ELEC)=45.427 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=8.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4260.887 E(kin)=8684.446 temperature=497.180 | | Etotal =-12945.332 grad(E)=35.396 E(BOND)=3291.216 E(ANGL)=2553.453 | | E(DIHE)=1847.336 E(IMPR)=169.536 E(VDW )=860.809 E(ELEC)=-21777.435 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=90.113 | | 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 350 steps ----------------------- | E(kin)+E(total)=795.121 E(kin)=91.129 temperature=5.217 | | Etotal =745.717 grad(E)=0.810 E(BOND)=92.002 E(ANGL)=139.478 | | E(DIHE)=23.200 E(IMPR)=13.999 E(VDW )=454.643 E(ELEC)=982.523 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=7.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3562.275 E(kin)=8751.029 temperature=500.992 | | Etotal =-12313.304 grad(E)=35.640 E(BOND)=3350.057 E(ANGL)=2629.220 | | E(DIHE)=1861.943 E(IMPR)=180.456 E(VDW )=618.275 E(ELEC)=-21062.118 | | E(HARM)=0.000 E(CDIH)=24.713 E(NCS )=0.000 E(NOE )=84.150 | | 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)=-3614.118 E(kin)=8719.877 temperature=499.208 | | Etotal =-12333.995 grad(E)=35.941 E(BOND)=3343.449 E(ANGL)=2628.124 | | E(DIHE)=1851.496 E(IMPR)=176.397 E(VDW )=595.948 E(ELEC)=-21033.798 | | E(HARM)=0.000 E(CDIH)=20.417 E(NCS )=0.000 E(NOE )=83.971 | | 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)=41.109 E(kin)=66.516 temperature=3.808 | | Etotal =76.552 grad(E)=0.380 E(BOND)=57.582 E(ANGL)=44.908 | | E(DIHE)=11.361 E(IMPR)=5.102 E(VDW )=56.055 E(ELEC)=52.820 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4180.041 E(kin)=8688.875 temperature=497.434 | | Etotal =-12868.915 grad(E)=35.464 E(BOND)=3297.745 E(ANGL)=2562.787 | | E(DIHE)=1847.856 E(IMPR)=170.394 E(VDW )=827.702 E(ELEC)=-21684.480 | | E(HARM)=0.000 E(CDIH)=19.736 E(NCS )=0.000 E(NOE )=89.345 | | 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 400 steps ----------------------- | E(kin)+E(total)=774.051 E(kin)=89.201 temperature=5.107 | | Etotal =726.768 grad(E)=0.790 E(BOND)=90.107 E(ANGL)=133.732 | | E(DIHE)=22.113 E(IMPR)=13.412 E(VDW )=434.658 E(ELEC)=951.585 | | E(HARM)=0.000 E(CDIH)=5.148 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 725027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3525.891 E(kin)=8765.761 temperature=501.835 | | Etotal =-12291.652 grad(E)=35.786 E(BOND)=3396.839 E(ANGL)=2580.956 | | E(DIHE)=1852.211 E(IMPR)=173.096 E(VDW )=644.513 E(ELEC)=-21052.138 | | E(HARM)=0.000 E(CDIH)=19.767 E(NCS )=0.000 E(NOE )=93.103 | | 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)=-3565.786 E(kin)=8730.880 temperature=499.838 | | Etotal =-12296.666 grad(E)=35.935 E(BOND)=3337.718 E(ANGL)=2628.418 | | E(DIHE)=1857.962 E(IMPR)=177.548 E(VDW )=613.623 E(ELEC)=-21021.964 | | E(HARM)=0.000 E(CDIH)=18.988 E(NCS )=0.000 E(NOE )=91.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.576 E(kin)=43.075 temperature=2.466 | | Etotal =46.350 grad(E)=0.252 E(BOND)=53.522 E(ANGL)=35.389 | | E(DIHE)=10.498 E(IMPR)=6.983 E(VDW )=36.294 E(ELEC)=43.562 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=9.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4111.790 E(kin)=8693.542 temperature=497.701 | | Etotal =-12805.332 grad(E)=35.516 E(BOND)=3302.187 E(ANGL)=2570.079 | | E(DIHE)=1848.979 E(IMPR)=171.189 E(VDW )=803.915 E(ELEC)=-21610.867 | | E(HARM)=0.000 E(CDIH)=19.653 E(NCS )=0.000 E(NOE )=89.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=754.896 E(kin)=86.331 temperature=4.942 | | Etotal =708.579 grad(E)=0.764 E(BOND)=87.711 E(ANGL)=128.303 | | E(DIHE)=21.377 E(IMPR)=13.052 E(VDW )=415.462 E(ELEC)=921.121 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=7.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3667.699 E(kin)=8781.265 temperature=502.723 | | Etotal =-12448.964 grad(E)=35.448 E(BOND)=3386.537 E(ANGL)=2624.614 | | E(DIHE)=1834.365 E(IMPR)=162.115 E(VDW )=636.025 E(ELEC)=-21188.675 | | E(HARM)=0.000 E(CDIH)=18.774 E(NCS )=0.000 E(NOE )=77.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3593.361 E(kin)=8751.412 temperature=501.014 | | Etotal =-12344.773 grad(E)=35.880 E(BOND)=3342.296 E(ANGL)=2614.203 | | E(DIHE)=1838.890 E(IMPR)=162.711 E(VDW )=636.424 E(ELEC)=-21050.276 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=91.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.728 E(kin)=47.663 temperature=2.729 | | Etotal =63.722 grad(E)=0.249 E(BOND)=46.353 E(ANGL)=45.015 | | E(DIHE)=6.615 E(IMPR)=7.919 E(VDW )=24.130 E(ELEC)=78.956 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=6.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4059.947 E(kin)=8699.329 temperature=498.032 | | Etotal =-12759.276 grad(E)=35.552 E(BOND)=3306.198 E(ANGL)=2574.492 | | E(DIHE)=1847.970 E(IMPR)=170.341 E(VDW )=787.166 E(ELEC)=-21554.808 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=89.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=732.987 E(kin)=85.067 temperature=4.870 | | Etotal =686.566 grad(E)=0.737 E(BOND)=85.344 E(ANGL)=123.261 | | E(DIHE)=20.611 E(IMPR)=12.887 E(VDW )=397.405 E(ELEC)=890.238 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3562.215 E(kin)=8687.571 temperature=497.359 | | Etotal =-12249.786 grad(E)=35.948 E(BOND)=3348.580 E(ANGL)=2648.289 | | E(DIHE)=1838.772 E(IMPR)=177.788 E(VDW )=697.191 E(ELEC)=-21068.087 | | E(HARM)=0.000 E(CDIH)=22.358 E(NCS )=0.000 E(NOE )=85.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3603.089 E(kin)=8719.326 temperature=499.177 | | Etotal =-12322.416 grad(E)=35.848 E(BOND)=3331.778 E(ANGL)=2618.627 | | E(DIHE)=1839.533 E(IMPR)=172.040 E(VDW )=644.927 E(ELEC)=-21040.905 | | E(HARM)=0.000 E(CDIH)=16.670 E(NCS )=0.000 E(NOE )=94.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.197 E(kin)=44.093 temperature=2.524 | | Etotal =60.652 grad(E)=0.219 E(BOND)=63.188 E(ANGL)=40.492 | | E(DIHE)=10.061 E(IMPR)=5.904 E(VDW )=24.320 E(ELEC)=53.285 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4018.415 E(kin)=8701.147 temperature=498.136 | | Etotal =-12719.562 grad(E)=35.579 E(BOND)=3308.523 E(ANGL)=2578.504 | | E(DIHE)=1847.203 E(IMPR)=170.495 E(VDW )=774.235 E(ELEC)=-21508.090 | | E(HARM)=0.000 E(CDIH)=19.368 E(NCS )=0.000 E(NOE )=90.199 | | 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 550 steps ----------------------- | E(kin)+E(total)=711.252 E(kin)=82.391 temperature=4.717 | | Etotal =666.804 grad(E)=0.711 E(BOND)=83.895 E(ANGL)=118.837 | | E(DIHE)=20.032 E(IMPR)=12.425 E(VDW )=381.181 E(ELEC)=861.720 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=7.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3548.344 E(kin)=8671.588 temperature=496.444 | | Etotal =-12219.932 grad(E)=35.901 E(BOND)=3392.166 E(ANGL)=2659.265 | | E(DIHE)=1807.418 E(IMPR)=177.317 E(VDW )=740.160 E(ELEC)=-21105.760 | | E(HARM)=0.000 E(CDIH)=21.209 E(NCS )=0.000 E(NOE )=88.293 | | 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)=-3546.146 E(kin)=8731.797 temperature=499.891 | | Etotal =-12277.942 grad(E)=35.898 E(BOND)=3337.786 E(ANGL)=2625.974 | | E(DIHE)=1820.266 E(IMPR)=182.886 E(VDW )=693.767 E(ELEC)=-21058.679 | | E(HARM)=0.000 E(CDIH)=18.111 E(NCS )=0.000 E(NOE )=101.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.879 E(kin)=48.092 temperature=2.753 | | Etotal =51.962 grad(E)=0.235 E(BOND)=51.678 E(ANGL)=34.558 | | E(DIHE)=13.592 E(IMPR)=6.598 E(VDW )=23.789 E(ELEC)=43.872 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=8.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3979.059 E(kin)=8703.701 temperature=498.282 | | Etotal =-12682.760 grad(E)=35.606 E(BOND)=3310.962 E(ANGL)=2582.460 | | E(DIHE)=1844.958 E(IMPR)=171.528 E(VDW )=767.529 E(ELEC)=-21470.639 | | E(HARM)=0.000 E(CDIH)=19.264 E(NCS )=0.000 E(NOE )=91.178 | | 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 600 steps ----------------------- | E(kin)+E(total)=693.412 E(kin)=80.543 temperature=4.611 | | Etotal =650.152 grad(E)=0.690 E(BOND)=82.097 E(ANGL)=114.965 | | E(DIHE)=20.944 E(IMPR)=12.525 E(VDW )=365.695 E(ELEC)=834.428 | | E(HARM)=0.000 E(CDIH)=5.324 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 | ------------------------------------------------------------------------------- NBONDS: found 723373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3579.696 E(kin)=8641.779 temperature=494.737 | | Etotal =-12221.475 grad(E)=36.179 E(BOND)=3390.783 E(ANGL)=2688.622 | | E(DIHE)=1809.988 E(IMPR)=185.938 E(VDW )=628.273 E(ELEC)=-21034.588 | | E(HARM)=0.000 E(CDIH)=16.947 E(NCS )=0.000 E(NOE )=92.563 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3596.444 E(kin)=8737.832 temperature=500.236 | | Etotal =-12334.276 grad(E)=35.843 E(BOND)=3319.261 E(ANGL)=2629.231 | | E(DIHE)=1810.226 E(IMPR)=179.348 E(VDW )=717.554 E(ELEC)=-21101.194 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=91.497 | | 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)=62.002 E(kin)=75.253 temperature=4.308 | | Etotal =89.555 grad(E)=0.278 E(BOND)=69.829 E(ANGL)=65.680 | | E(DIHE)=13.446 E(IMPR)=6.301 E(VDW )=52.698 E(ELEC)=47.637 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=9.122 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3949.627 E(kin)=8706.326 temperature=498.433 | | Etotal =-12655.953 grad(E)=35.624 E(BOND)=3311.600 E(ANGL)=2586.058 | | E(DIHE)=1842.287 E(IMPR)=172.129 E(VDW )=763.685 E(ELEC)=-21442.220 | | E(HARM)=0.000 E(CDIH)=19.305 E(NCS )=0.000 E(NOE )=91.203 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=674.184 E(kin)=80.662 temperature=4.618 | | Etotal =631.999 grad(E)=0.670 E(BOND)=81.249 E(ANGL)=112.639 | | E(DIHE)=22.461 E(IMPR)=12.337 E(VDW )=351.904 E(ELEC)=807.822 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=8.601 | | 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 723822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3514.910 E(kin)=8736.124 temperature=500.139 | | Etotal =-12251.034 grad(E)=35.945 E(BOND)=3306.052 E(ANGL)=2638.831 | | E(DIHE)=1835.717 E(IMPR)=174.438 E(VDW )=660.036 E(ELEC)=-20974.272 | | E(HARM)=0.000 E(CDIH)=15.612 E(NCS )=0.000 E(NOE )=92.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3548.468 E(kin)=8727.907 temperature=499.668 | | Etotal =-12276.375 grad(E)=35.857 E(BOND)=3325.159 E(ANGL)=2622.315 | | E(DIHE)=1834.534 E(IMPR)=174.061 E(VDW )=629.897 E(ELEC)=-20972.732 | | E(HARM)=0.000 E(CDIH)=17.649 E(NCS )=0.000 E(NOE )=92.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.631 E(kin)=52.578 temperature=3.010 | | Etotal =57.901 grad(E)=0.316 E(BOND)=51.651 E(ANGL)=40.916 | | E(DIHE)=12.933 E(IMPR)=3.967 E(VDW )=23.484 E(ELEC)=35.281 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=11.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3920.973 E(kin)=8707.868 temperature=498.521 | | Etotal =-12628.841 grad(E)=35.641 E(BOND)=3312.569 E(ANGL)=2588.647 | | E(DIHE)=1841.733 E(IMPR)=172.267 E(VDW )=754.129 E(ELEC)=-21408.685 | | E(HARM)=0.000 E(CDIH)=19.187 E(NCS )=0.000 E(NOE )=91.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=657.857 E(kin)=79.184 temperature=4.533 | | Etotal =617.000 grad(E)=0.654 E(BOND)=79.578 E(ANGL)=109.490 | | E(DIHE)=22.009 E(IMPR)=11.946 E(VDW )=340.907 E(ELEC)=787.828 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=8.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3595.768 E(kin)=8675.074 temperature=496.643 | | Etotal =-12270.843 grad(E)=36.329 E(BOND)=3328.319 E(ANGL)=2644.952 | | E(DIHE)=1823.320 E(IMPR)=179.071 E(VDW )=636.113 E(ELEC)=-20985.421 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=84.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3545.459 E(kin)=8743.866 temperature=500.582 | | Etotal =-12289.325 grad(E)=35.899 E(BOND)=3319.411 E(ANGL)=2626.294 | | E(DIHE)=1816.306 E(IMPR)=179.922 E(VDW )=670.664 E(ELEC)=-21004.898 | | E(HARM)=0.000 E(CDIH)=17.729 E(NCS )=0.000 E(NOE )=85.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.065 E(kin)=38.523 temperature=2.205 | | Etotal =52.469 grad(E)=0.263 E(BOND)=33.953 E(ANGL)=38.902 | | E(DIHE)=16.844 E(IMPR)=5.835 E(VDW )=18.375 E(ELEC)=36.562 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=3.998 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3895.939 E(kin)=8710.268 temperature=498.658 | | Etotal =-12606.206 grad(E)=35.658 E(BOND)=3313.025 E(ANGL)=2591.157 | | E(DIHE)=1840.038 E(IMPR)=172.778 E(VDW )=748.565 E(ELEC)=-21381.766 | | E(HARM)=0.000 E(CDIH)=19.089 E(NCS )=0.000 E(NOE )=90.908 | | 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 750 steps ----------------------- | E(kin)+E(total)=642.469 E(kin)=77.663 temperature=4.446 | | Etotal =602.217 grad(E)=0.639 E(BOND)=77.396 E(ANGL)=106.667 | | E(DIHE)=22.611 E(IMPR)=11.794 E(VDW )=330.039 E(ELEC)=767.807 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3507.893 E(kin)=8747.743 temperature=500.804 | | Etotal =-12255.636 grad(E)=36.184 E(BOND)=3300.608 E(ANGL)=2702.686 | | E(DIHE)=1826.423 E(IMPR)=185.056 E(VDW )=760.451 E(ELEC)=-21173.204 | | E(HARM)=0.000 E(CDIH)=32.517 E(NCS )=0.000 E(NOE )=109.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3506.359 E(kin)=8724.221 temperature=499.457 | | Etotal =-12230.580 grad(E)=35.892 E(BOND)=3326.662 E(ANGL)=2635.640 | | E(DIHE)=1827.574 E(IMPR)=188.975 E(VDW )=715.205 E(ELEC)=-21037.911 | | E(HARM)=0.000 E(CDIH)=19.519 E(NCS )=0.000 E(NOE )=93.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.026 E(kin)=42.668 temperature=2.443 | | Etotal =52.922 grad(E)=0.265 E(BOND)=57.935 E(ANGL)=40.800 | | E(DIHE)=7.231 E(IMPR)=6.861 E(VDW )=31.314 E(ELEC)=68.614 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=9.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3871.590 E(kin)=8711.140 temperature=498.708 | | Etotal =-12582.730 grad(E)=35.673 E(BOND)=3313.877 E(ANGL)=2593.937 | | E(DIHE)=1839.259 E(IMPR)=173.790 E(VDW )=746.480 E(ELEC)=-21360.275 | | E(HARM)=0.000 E(CDIH)=19.116 E(NCS )=0.000 E(NOE )=91.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=629.281 E(kin)=76.025 temperature=4.352 | | Etotal =590.289 grad(E)=0.625 E(BOND)=76.397 E(ANGL)=104.340 | | E(DIHE)=22.173 E(IMPR)=12.195 E(VDW )=319.757 E(ELEC)=748.268 | | E(HARM)=0.000 E(CDIH)=5.153 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 | ------------------------------------------------------------------------------- NBONDS: found 728320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3686.184 E(kin)=8689.722 temperature=497.482 | | Etotal =-12375.906 grad(E)=35.973 E(BOND)=3274.098 E(ANGL)=2606.381 | | E(DIHE)=1800.285 E(IMPR)=189.158 E(VDW )=629.667 E(ELEC)=-20989.516 | | E(HARM)=0.000 E(CDIH)=25.930 E(NCS )=0.000 E(NOE )=88.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3654.094 E(kin)=8754.925 temperature=501.215 | | Etotal =-12409.019 grad(E)=35.759 E(BOND)=3305.297 E(ANGL)=2626.893 | | E(DIHE)=1804.058 E(IMPR)=184.584 E(VDW )=677.008 E(ELEC)=-21116.463 | | E(HARM)=0.000 E(CDIH)=19.230 E(NCS )=0.000 E(NOE )=90.374 | | 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)=48.791 E(kin)=62.476 temperature=3.577 | | Etotal =61.669 grad(E)=0.363 E(BOND)=66.914 E(ANGL)=38.738 | | E(DIHE)=12.961 E(IMPR)=5.205 E(VDW )=69.451 E(ELEC)=73.772 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=8.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3858.796 E(kin)=8713.715 temperature=498.856 | | Etotal =-12572.511 grad(E)=35.678 E(BOND)=3313.372 E(ANGL)=2595.876 | | E(DIHE)=1837.188 E(IMPR)=174.425 E(VDW )=742.393 E(ELEC)=-21345.933 | | E(HARM)=0.000 E(CDIH)=19.123 E(NCS )=0.000 E(NOE )=91.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=612.747 E(kin)=75.997 temperature=4.351 | | Etotal =574.316 grad(E)=0.613 E(BOND)=75.899 E(ANGL)=101.955 | | E(DIHE)=23.264 E(IMPR)=12.166 E(VDW )=311.097 E(ELEC)=728.410 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=8.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3643.664 E(kin)=8778.947 temperature=502.590 | | Etotal =-12422.612 grad(E)=35.563 E(BOND)=3259.921 E(ANGL)=2567.744 | | E(DIHE)=1798.235 E(IMPR)=181.394 E(VDW )=766.984 E(ELEC)=-21129.376 | | E(HARM)=0.000 E(CDIH)=21.672 E(NCS )=0.000 E(NOE )=110.815 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3690.022 E(kin)=8729.219 temperature=499.743 | | Etotal =-12419.241 grad(E)=35.726 E(BOND)=3305.010 E(ANGL)=2612.706 | | E(DIHE)=1797.778 E(IMPR)=187.035 E(VDW )=694.191 E(ELEC)=-21118.687 | | E(HARM)=0.000 E(CDIH)=18.295 E(NCS )=0.000 E(NOE )=84.431 | | 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)=25.311 E(kin)=57.336 temperature=3.282 | | Etotal =65.071 grad(E)=0.406 E(BOND)=65.899 E(ANGL)=44.035 | | E(DIHE)=6.038 E(IMPR)=3.144 E(VDW )=60.155 E(ELEC)=57.573 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=8.231 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3849.420 E(kin)=8714.577 temperature=498.905 | | Etotal =-12563.996 grad(E)=35.680 E(BOND)=3312.908 E(ANGL)=2596.811 | | E(DIHE)=1834.999 E(IMPR)=175.125 E(VDW )=739.715 E(ELEC)=-21333.308 | | E(HARM)=0.000 E(CDIH)=19.077 E(NCS )=0.000 E(NOE )=90.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=596.767 E(kin)=75.166 temperature=4.303 | | Etotal =559.448 grad(E)=0.603 E(BOND)=75.402 E(ANGL)=99.699 | | E(DIHE)=24.386 E(IMPR)=12.194 E(VDW )=302.865 E(ELEC)=709.928 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=8.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3609.255 E(kin)=8768.035 temperature=501.965 | | Etotal =-12377.289 grad(E)=35.436 E(BOND)=3221.774 E(ANGL)=2626.393 | | E(DIHE)=1806.157 E(IMPR)=184.370 E(VDW )=622.422 E(ELEC)=-20949.280 | | E(HARM)=0.000 E(CDIH)=16.702 E(NCS )=0.000 E(NOE )=94.172 | | 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)=-3640.067 E(kin)=8729.848 temperature=499.779 | | Etotal =-12369.915 grad(E)=35.766 E(BOND)=3295.137 E(ANGL)=2596.562 | | E(DIHE)=1801.803 E(IMPR)=180.998 E(VDW )=677.085 E(ELEC)=-21034.542 | | E(HARM)=0.000 E(CDIH)=18.974 E(NCS )=0.000 E(NOE )=94.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.651 E(kin)=47.843 temperature=2.739 | | Etotal =63.826 grad(E)=0.213 E(BOND)=63.487 E(ANGL)=34.729 | | E(DIHE)=8.191 E(IMPR)=4.275 E(VDW )=26.797 E(ELEC)=72.080 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=9.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3838.401 E(kin)=8715.380 temperature=498.951 | | Etotal =-12553.781 grad(E)=35.685 E(BOND)=3311.973 E(ANGL)=2596.798 | | E(DIHE)=1833.252 E(IMPR)=175.434 E(VDW )=736.419 E(ELEC)=-21317.584 | | E(HARM)=0.000 E(CDIH)=19.072 E(NCS )=0.000 E(NOE )=90.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=582.822 E(kin)=74.059 temperature=4.240 | | Etotal =546.445 grad(E)=0.590 E(BOND)=74.928 E(ANGL)=97.366 | | E(DIHE)=24.937 E(IMPR)=11.981 E(VDW )=295.183 E(ELEC)=694.403 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=9.029 | | 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 734593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3578.780 E(kin)=8789.887 temperature=503.216 | | Etotal =-12368.668 grad(E)=35.789 E(BOND)=3221.728 E(ANGL)=2602.223 | | E(DIHE)=1807.337 E(IMPR)=181.296 E(VDW )=667.822 E(ELEC)=-20972.961 | | E(HARM)=0.000 E(CDIH)=32.286 E(NCS )=0.000 E(NOE )=91.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3578.767 E(kin)=8730.801 temperature=499.834 | | Etotal =-12309.569 grad(E)=35.865 E(BOND)=3309.225 E(ANGL)=2606.635 | | E(DIHE)=1810.000 E(IMPR)=181.528 E(VDW )=665.286 E(ELEC)=-21000.530 | | E(HARM)=0.000 E(CDIH)=21.839 E(NCS )=0.000 E(NOE )=96.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.207 E(kin)=49.542 temperature=2.836 | | Etotal =54.157 grad(E)=0.200 E(BOND)=57.837 E(ANGL)=47.405 | | E(DIHE)=7.353 E(IMPR)=3.485 E(VDW )=52.092 E(ELEC)=72.102 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=6.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3825.419 E(kin)=8716.152 temperature=498.995 | | Etotal =-12541.571 grad(E)=35.694 E(BOND)=3311.835 E(ANGL)=2597.290 | | E(DIHE)=1832.089 E(IMPR)=175.739 E(VDW )=732.862 E(ELEC)=-21301.731 | | E(HARM)=0.000 E(CDIH)=19.210 E(NCS )=0.000 E(NOE )=91.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=570.922 E(kin)=73.106 temperature=4.185 | | Etotal =535.398 grad(E)=0.578 E(BOND)=74.169 E(ANGL)=95.515 | | E(DIHE)=24.882 E(IMPR)=11.779 E(VDW )=288.361 E(ELEC)=680.530 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=8.991 | | 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 736673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3515.215 E(kin)=8776.538 temperature=502.452 | | Etotal =-12291.753 grad(E)=35.419 E(BOND)=3284.776 E(ANGL)=2612.338 | | E(DIHE)=1818.887 E(IMPR)=181.764 E(VDW )=700.982 E(ELEC)=-21012.424 | | E(HARM)=0.000 E(CDIH)=23.894 E(NCS )=0.000 E(NOE )=98.029 | | 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)=-3547.929 E(kin)=8724.403 temperature=499.467 | | Etotal =-12272.332 grad(E)=35.802 E(BOND)=3301.063 E(ANGL)=2607.830 | | E(DIHE)=1819.225 E(IMPR)=179.566 E(VDW )=696.944 E(ELEC)=-20993.240 | | E(HARM)=0.000 E(CDIH)=24.131 E(NCS )=0.000 E(NOE )=92.149 | | 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)=40.942 E(kin)=46.629 temperature=2.669 | | Etotal =58.191 grad(E)=0.196 E(BOND)=59.562 E(ANGL)=40.657 | | E(DIHE)=10.156 E(IMPR)=7.360 E(VDW )=22.442 E(ELEC)=43.437 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=4.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3812.206 E(kin)=8716.544 temperature=499.018 | | Etotal =-12528.750 grad(E)=35.699 E(BOND)=3311.322 E(ANGL)=2597.792 | | E(DIHE)=1831.476 E(IMPR)=175.921 E(VDW )=731.152 E(ELEC)=-21287.041 | | E(HARM)=0.000 E(CDIH)=19.444 E(NCS )=0.000 E(NOE )=91.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=560.359 E(kin)=72.087 temperature=4.127 | | Etotal =525.785 grad(E)=0.566 E(BOND)=73.575 E(ANGL)=93.661 | | E(DIHE)=24.537 E(IMPR)=11.635 E(VDW )=281.558 E(ELEC)=667.438 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=8.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3689.817 E(kin)=8655.460 temperature=495.521 | | Etotal =-12345.277 grad(E)=35.849 E(BOND)=3313.687 E(ANGL)=2618.304 | | E(DIHE)=1817.412 E(IMPR)=195.219 E(VDW )=573.821 E(ELEC)=-20967.903 | | E(HARM)=0.000 E(CDIH)=18.254 E(NCS )=0.000 E(NOE )=85.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3633.092 E(kin)=8753.804 temperature=501.151 | | Etotal =-12386.897 grad(E)=35.639 E(BOND)=3297.151 E(ANGL)=2595.540 | | E(DIHE)=1814.413 E(IMPR)=182.288 E(VDW )=626.316 E(ELEC)=-21015.342 | | E(HARM)=0.000 E(CDIH)=20.506 E(NCS )=0.000 E(NOE )=92.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.246 E(kin)=56.013 temperature=3.207 | | Etotal =81.348 grad(E)=0.281 E(BOND)=56.030 E(ANGL)=35.553 | | E(DIHE)=10.077 E(IMPR)=8.649 E(VDW )=35.326 E(ELEC)=50.764 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3804.064 E(kin)=8718.238 temperature=499.115 | | Etotal =-12522.302 grad(E)=35.696 E(BOND)=3310.678 E(ANGL)=2597.689 | | E(DIHE)=1830.701 E(IMPR)=176.211 E(VDW )=726.387 E(ELEC)=-21274.691 | | E(HARM)=0.000 E(CDIH)=19.493 E(NCS )=0.000 E(NOE )=91.231 | | 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 1100 steps ----------------------- | E(kin)+E(total)=548.973 E(kin)=71.856 temperature=4.114 | | Etotal =514.838 grad(E)=0.556 E(BOND)=72.929 E(ANGL)=91.823 | | E(DIHE)=24.330 E(IMPR)=11.592 E(VDW )=276.053 E(ELEC)=654.633 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=8.881 | | 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 738425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3451.681 E(kin)=8766.599 temperature=501.883 | | Etotal =-12218.280 grad(E)=35.777 E(BOND)=3334.551 E(ANGL)=2522.715 | | E(DIHE)=1818.264 E(IMPR)=184.643 E(VDW )=582.411 E(ELEC)=-20778.092 | | E(HARM)=0.000 E(CDIH)=35.256 E(NCS )=0.000 E(NOE )=81.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3536.806 E(kin)=8706.807 temperature=498.460 | | Etotal =-12243.613 grad(E)=35.709 E(BOND)=3289.222 E(ANGL)=2586.180 | | E(DIHE)=1822.418 E(IMPR)=193.204 E(VDW )=613.863 E(ELEC)=-20858.036 | | E(HARM)=0.000 E(CDIH)=22.977 E(NCS )=0.000 E(NOE )=86.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.755 E(kin)=47.248 temperature=2.705 | | Etotal =86.135 grad(E)=0.191 E(BOND)=59.295 E(ANGL)=34.236 | | E(DIHE)=6.108 E(IMPR)=6.068 E(VDW )=34.053 E(ELEC)=80.418 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=8.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3792.444 E(kin)=8717.741 temperature=499.086 | | Etotal =-12510.185 grad(E)=35.697 E(BOND)=3309.745 E(ANGL)=2597.189 | | E(DIHE)=1830.341 E(IMPR)=176.950 E(VDW )=721.494 E(ELEC)=-21256.576 | | E(HARM)=0.000 E(CDIH)=19.644 E(NCS )=0.000 E(NOE )=91.028 | | 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 1150 steps ----------------------- | E(kin)+E(total)=539.969 E(kin)=71.002 temperature=4.065 | | Etotal =507.037 grad(E)=0.546 E(BOND)=72.522 E(ANGL)=90.118 | | E(DIHE)=23.889 E(IMPR)=11.923 E(VDW )=271.052 E(ELEC)=646.075 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3509.604 E(kin)=8813.780 temperature=504.584 | | Etotal =-12323.383 grad(E)=35.386 E(BOND)=3268.312 E(ANGL)=2567.305 | | E(DIHE)=1790.322 E(IMPR)=193.467 E(VDW )=568.874 E(ELEC)=-20836.837 | | E(HARM)=0.000 E(CDIH)=24.623 E(NCS )=0.000 E(NOE )=100.549 | | 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)=-3481.332 E(kin)=8741.497 temperature=500.446 | | Etotal =-12222.829 grad(E)=35.766 E(BOND)=3297.566 E(ANGL)=2604.135 | | E(DIHE)=1802.693 E(IMPR)=191.795 E(VDW )=551.625 E(ELEC)=-20787.655 | | E(HARM)=0.000 E(CDIH)=22.236 E(NCS )=0.000 E(NOE )=94.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.109 E(kin)=48.168 temperature=2.758 | | Etotal =53.203 grad(E)=0.195 E(BOND)=54.281 E(ANGL)=31.435 | | E(DIHE)=11.201 E(IMPR)=4.179 E(VDW )=22.654 E(ELEC)=43.514 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3779.481 E(kin)=8718.731 temperature=499.143 | | Etotal =-12498.212 grad(E)=35.700 E(BOND)=3309.238 E(ANGL)=2597.478 | | E(DIHE)=1829.189 E(IMPR)=177.568 E(VDW )=714.416 E(ELEC)=-21237.037 | | E(HARM)=0.000 E(CDIH)=19.752 E(NCS )=0.000 E(NOE )=91.184 | | 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 1200 steps ----------------------- | E(kin)+E(total)=532.272 E(kin)=70.359 temperature=4.028 | | Etotal =499.790 grad(E)=0.536 E(BOND)=71.896 E(ANGL)=88.465 | | E(DIHE)=24.138 E(IMPR)=12.073 E(VDW )=267.547 E(ELEC)=639.437 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=8.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3594.110 E(kin)=8743.488 temperature=500.560 | | Etotal =-12337.598 grad(E)=35.511 E(BOND)=3311.025 E(ANGL)=2539.093 | | E(DIHE)=1785.947 E(IMPR)=195.857 E(VDW )=559.434 E(ELEC)=-20839.828 | | E(HARM)=0.000 E(CDIH)=9.362 E(NCS )=0.000 E(NOE )=101.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3524.722 E(kin)=8743.091 temperature=500.537 | | Etotal =-12267.812 grad(E)=35.719 E(BOND)=3288.945 E(ANGL)=2610.130 | | E(DIHE)=1795.905 E(IMPR)=195.260 E(VDW )=543.758 E(ELEC)=-20814.656 | | E(HARM)=0.000 E(CDIH)=19.736 E(NCS )=0.000 E(NOE )=93.110 | | 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)=38.724 E(kin)=54.107 temperature=3.098 | | Etotal =67.451 grad(E)=0.228 E(BOND)=52.642 E(ANGL)=34.964 | | E(DIHE)=8.137 E(IMPR)=6.229 E(VDW )=38.005 E(ELEC)=43.465 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=8.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3769.291 E(kin)=8719.705 temperature=499.199 | | Etotal =-12488.996 grad(E)=35.701 E(BOND)=3308.426 E(ANGL)=2597.984 | | E(DIHE)=1827.857 E(IMPR)=178.276 E(VDW )=707.590 E(ELEC)=-21220.142 | | E(HARM)=0.000 E(CDIH)=19.751 E(NCS )=0.000 E(NOE )=91.261 | | 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 1250 steps ----------------------- | E(kin)+E(total)=523.959 E(kin)=69.945 temperature=4.004 | | Etotal =491.954 grad(E)=0.527 E(BOND)=71.336 E(ANGL)=86.994 | | E(DIHE)=24.587 E(IMPR)=12.389 E(VDW )=264.375 E(ELEC)=632.021 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=8.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3538.483 E(kin)=8712.481 temperature=498.785 | | Etotal =-12250.964 grad(E)=35.747 E(BOND)=3263.971 E(ANGL)=2579.241 | | E(DIHE)=1791.470 E(IMPR)=192.366 E(VDW )=570.321 E(ELEC)=-20764.393 | | E(HARM)=0.000 E(CDIH)=15.915 E(NCS )=0.000 E(NOE )=100.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3521.485 E(kin)=8726.472 temperature=499.586 | | Etotal =-12247.957 grad(E)=35.708 E(BOND)=3287.163 E(ANGL)=2595.735 | | E(DIHE)=1801.167 E(IMPR)=185.069 E(VDW )=555.399 E(ELEC)=-20782.796 | | E(HARM)=0.000 E(CDIH)=19.146 E(NCS )=0.000 E(NOE )=91.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.314 E(kin)=48.053 temperature=2.751 | | Etotal =56.022 grad(E)=0.194 E(BOND)=52.974 E(ANGL)=27.630 | | E(DIHE)=6.987 E(IMPR)=7.694 E(VDW )=36.365 E(ELEC)=69.398 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=11.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3759.760 E(kin)=8719.966 temperature=499.213 | | Etotal =-12479.725 grad(E)=35.701 E(BOND)=3307.608 E(ANGL)=2597.898 | | E(DIHE)=1826.831 E(IMPR)=178.537 E(VDW )=701.737 E(ELEC)=-21203.321 | | E(HARM)=0.000 E(CDIH)=19.728 E(NCS )=0.000 E(NOE )=91.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=516.059 E(kin)=69.243 temperature=3.964 | | Etotal =484.747 grad(E)=0.518 E(BOND)=70.837 E(ANGL)=85.478 | | E(DIHE)=24.688 E(IMPR)=12.311 E(VDW )=260.986 E(ELEC)=625.577 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=8.997 | | 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 744146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3523.200 E(kin)=8692.839 temperature=497.660 | | Etotal =-12216.038 grad(E)=35.701 E(BOND)=3376.256 E(ANGL)=2587.510 | | E(DIHE)=1794.254 E(IMPR)=187.160 E(VDW )=677.135 E(ELEC)=-20928.509 | | E(HARM)=0.000 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=76.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3525.640 E(kin)=8731.536 temperature=499.876 | | Etotal =-12257.176 grad(E)=35.682 E(BOND)=3295.065 E(ANGL)=2603.282 | | E(DIHE)=1785.773 E(IMPR)=194.478 E(VDW )=611.488 E(ELEC)=-20856.967 | | E(HARM)=0.000 E(CDIH)=21.265 E(NCS )=0.000 E(NOE )=88.440 | | 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)=23.316 E(kin)=53.669 temperature=3.073 | | Etotal =54.001 grad(E)=0.204 E(BOND)=55.629 E(ANGL)=37.247 | | E(DIHE)=10.735 E(IMPR)=6.190 E(VDW )=42.201 E(ELEC)=70.041 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=8.108 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3751.089 E(kin)=8720.394 temperature=499.238 | | Etotal =-12471.483 grad(E)=35.700 E(BOND)=3307.144 E(ANGL)=2598.097 | | E(DIHE)=1825.310 E(IMPR)=179.128 E(VDW )=698.394 E(ELEC)=-21190.493 | | E(HARM)=0.000 E(CDIH)=19.785 E(NCS )=0.000 E(NOE )=91.153 | | 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 1350 steps ----------------------- | E(kin)+E(total)=508.359 E(kin)=68.764 temperature=3.937 | | Etotal =477.651 grad(E)=0.510 E(BOND)=70.372 E(ANGL)=84.192 | | E(DIHE)=25.521 E(IMPR)=12.508 E(VDW )=256.802 E(ELEC)=617.505 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=8.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3562.277 E(kin)=8699.772 temperature=498.057 | | Etotal =-12262.049 grad(E)=35.640 E(BOND)=3397.676 E(ANGL)=2608.484 | | E(DIHE)=1808.781 E(IMPR)=173.924 E(VDW )=615.272 E(ELEC)=-20972.613 | | E(HARM)=0.000 E(CDIH)=14.322 E(NCS )=0.000 E(NOE )=92.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3514.723 E(kin)=8738.224 temperature=500.259 | | Etotal =-12252.947 grad(E)=35.692 E(BOND)=3291.398 E(ANGL)=2588.621 | | E(DIHE)=1804.169 E(IMPR)=184.397 E(VDW )=633.845 E(ELEC)=-20866.485 | | E(HARM)=0.000 E(CDIH)=20.134 E(NCS )=0.000 E(NOE )=90.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.451 E(kin)=49.896 temperature=2.857 | | Etotal =56.109 grad(E)=0.167 E(BOND)=63.791 E(ANGL)=43.508 | | E(DIHE)=7.208 E(IMPR)=7.768 E(VDW )=26.866 E(ELEC)=79.514 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=9.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3742.647 E(kin)=8721.031 temperature=499.274 | | Etotal =-12463.678 grad(E)=35.700 E(BOND)=3306.581 E(ANGL)=2597.759 | | E(DIHE)=1824.555 E(IMPR)=179.316 E(VDW )=696.089 E(ELEC)=-21178.921 | | E(HARM)=0.000 E(CDIH)=19.798 E(NCS )=0.000 E(NOE )=91.146 | | 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 1400 steps ----------------------- | E(kin)+E(total)=501.157 E(kin)=68.260 temperature=3.908 | | Etotal =470.914 grad(E)=0.502 E(BOND)=70.208 E(ANGL)=83.101 | | E(DIHE)=25.403 E(IMPR)=12.408 E(VDW )=252.510 E(ELEC)=609.537 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=8.991 | | 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 745370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3492.198 E(kin)=8761.297 temperature=501.580 | | Etotal =-12253.495 grad(E)=35.603 E(BOND)=3336.308 E(ANGL)=2599.353 | | E(DIHE)=1798.150 E(IMPR)=186.141 E(VDW )=674.675 E(ELEC)=-20960.383 | | E(HARM)=0.000 E(CDIH)=16.447 E(NCS )=0.000 E(NOE )=95.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3555.846 E(kin)=8726.631 temperature=499.595 | | Etotal =-12282.477 grad(E)=35.574 E(BOND)=3286.554 E(ANGL)=2578.303 | | E(DIHE)=1799.155 E(IMPR)=187.206 E(VDW )=613.186 E(ELEC)=-20854.520 | | E(HARM)=0.000 E(CDIH)=18.935 E(NCS )=0.000 E(NOE )=88.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.992 E(kin)=45.850 temperature=2.625 | | Etotal =56.480 grad(E)=0.292 E(BOND)=68.702 E(ANGL)=39.565 | | E(DIHE)=13.388 E(IMPR)=8.070 E(VDW )=48.885 E(ELEC)=65.333 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3736.206 E(kin)=8721.224 temperature=499.285 | | Etotal =-12457.430 grad(E)=35.695 E(BOND)=3305.891 E(ANGL)=2597.088 | | E(DIHE)=1823.679 E(IMPR)=179.588 E(VDW )=693.230 E(ELEC)=-21167.735 | | E(HARM)=0.000 E(CDIH)=19.768 E(NCS )=0.000 E(NOE )=91.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=493.641 E(kin)=67.619 temperature=3.871 | | Etotal =464.022 grad(E)=0.496 E(BOND)=70.252 E(ANGL)=82.063 | | E(DIHE)=25.509 E(IMPR)=12.368 E(VDW )=248.744 E(ELEC)=601.975 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=8.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3513.665 E(kin)=8680.681 temperature=496.964 | | Etotal =-12194.346 grad(E)=36.181 E(BOND)=3375.048 E(ANGL)=2664.158 | | E(DIHE)=1816.202 E(IMPR)=195.873 E(VDW )=617.618 E(ELEC)=-20977.298 | | E(HARM)=0.000 E(CDIH)=27.962 E(NCS )=0.000 E(NOE )=86.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3518.677 E(kin)=8737.876 temperature=500.239 | | Etotal =-12256.554 grad(E)=35.596 E(BOND)=3289.076 E(ANGL)=2567.761 | | E(DIHE)=1793.134 E(IMPR)=183.167 E(VDW )=644.716 E(ELEC)=-20843.804 | | E(HARM)=0.000 E(CDIH)=25.527 E(NCS )=0.000 E(NOE )=83.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.767 E(kin)=62.320 temperature=3.568 | | Etotal =64.219 grad(E)=0.399 E(BOND)=60.966 E(ANGL)=51.008 | | E(DIHE)=7.676 E(IMPR)=6.569 E(VDW )=27.141 E(ELEC)=55.778 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=7.351 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3728.955 E(kin)=8721.779 temperature=499.317 | | Etotal =-12450.734 grad(E)=35.692 E(BOND)=3305.330 E(ANGL)=2596.110 | | E(DIHE)=1822.661 E(IMPR)=179.707 E(VDW )=691.613 E(ELEC)=-21156.937 | | E(HARM)=0.000 E(CDIH)=19.960 E(NCS )=0.000 E(NOE )=90.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=486.924 E(kin)=67.515 temperature=3.865 | | Etotal =457.795 grad(E)=0.494 E(BOND)=70.027 E(ANGL)=81.389 | | E(DIHE)=25.711 E(IMPR)=12.236 E(VDW )=244.769 E(ELEC)=594.794 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=8.936 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3478.181 E(kin)=8697.428 temperature=497.923 | | Etotal =-12175.609 grad(E)=35.782 E(BOND)=3281.533 E(ANGL)=2572.803 | | E(DIHE)=1824.541 E(IMPR)=173.035 E(VDW )=575.870 E(ELEC)=-20735.114 | | E(HARM)=0.000 E(CDIH)=31.877 E(NCS )=0.000 E(NOE )=99.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3501.724 E(kin)=8728.245 temperature=499.687 | | Etotal =-12229.969 grad(E)=35.598 E(BOND)=3267.149 E(ANGL)=2556.487 | | E(DIHE)=1811.782 E(IMPR)=179.393 E(VDW )=531.315 E(ELEC)=-20687.708 | | E(HARM)=0.000 E(CDIH)=20.611 E(NCS )=0.000 E(NOE )=91.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.091 E(kin)=42.364 temperature=2.425 | | Etotal =46.533 grad(E)=0.271 E(BOND)=61.236 E(ANGL)=41.517 | | E(DIHE)=8.829 E(IMPR)=5.157 E(VDW )=44.687 E(ELEC)=82.841 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=7.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3721.625 E(kin)=8721.988 temperature=499.329 | | Etotal =-12443.612 grad(E)=35.689 E(BOND)=3304.099 E(ANGL)=2594.832 | | E(DIHE)=1822.310 E(IMPR)=179.697 E(VDW )=686.442 E(ELEC)=-21141.801 | | E(HARM)=0.000 E(CDIH)=19.981 E(NCS )=0.000 E(NOE )=90.828 | | 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 1550 steps ----------------------- | E(kin)+E(total)=480.698 E(kin)=66.862 temperature=3.828 | | Etotal =452.114 grad(E)=0.489 E(BOND)=70.086 E(ANGL)=80.717 | | E(DIHE)=25.416 E(IMPR)=12.073 E(VDW )=242.581 E(ELEC)=591.154 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=8.885 | | 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 743970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3568.808 E(kin)=8677.728 temperature=496.795 | | Etotal =-12246.536 grad(E)=35.589 E(BOND)=3352.118 E(ANGL)=2550.166 | | E(DIHE)=1806.695 E(IMPR)=205.178 E(VDW )=581.734 E(ELEC)=-20842.554 | | E(HARM)=0.000 E(CDIH)=23.673 E(NCS )=0.000 E(NOE )=76.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3455.684 E(kin)=8744.843 temperature=500.638 | | Etotal =-12200.527 grad(E)=35.631 E(BOND)=3269.857 E(ANGL)=2555.597 | | E(DIHE)=1816.996 E(IMPR)=182.651 E(VDW )=587.376 E(ELEC)=-20720.675 | | E(HARM)=0.000 E(CDIH)=20.070 E(NCS )=0.000 E(NOE )=87.602 | | 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)=51.028 E(kin)=55.508 temperature=3.178 | | Etotal =81.991 grad(E)=0.296 E(BOND)=62.012 E(ANGL)=42.529 | | E(DIHE)=9.835 E(IMPR)=8.977 E(VDW )=33.008 E(ELEC)=75.480 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=4.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3713.314 E(kin)=8722.702 temperature=499.370 | | Etotal =-12436.016 grad(E)=35.687 E(BOND)=3303.029 E(ANGL)=2593.606 | | E(DIHE)=1822.144 E(IMPR)=179.789 E(VDW )=683.346 E(ELEC)=-21128.641 | | E(HARM)=0.000 E(CDIH)=19.984 E(NCS )=0.000 E(NOE )=90.727 | | 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 1600 steps ----------------------- | E(kin)+E(total)=475.470 E(kin)=66.655 temperature=3.816 | | Etotal =447.234 grad(E)=0.484 E(BOND)=70.102 E(ANGL)=80.092 | | E(DIHE)=25.093 E(IMPR)=11.999 E(VDW )=239.453 E(ELEC)=586.591 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=8.806 | | 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 743740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3473.514 E(kin)=8751.038 temperature=500.992 | | Etotal =-12224.553 grad(E)=35.274 E(BOND)=3199.547 E(ANGL)=2505.020 | | E(DIHE)=1809.739 E(IMPR)=186.048 E(VDW )=579.770 E(ELEC)=-20622.106 | | E(HARM)=0.000 E(CDIH)=27.153 E(NCS )=0.000 E(NOE )=90.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3532.056 E(kin)=8721.504 temperature=499.302 | | Etotal =-12253.560 grad(E)=35.534 E(BOND)=3261.157 E(ANGL)=2545.831 | | E(DIHE)=1810.509 E(IMPR)=195.880 E(VDW )=565.424 E(ELEC)=-20741.005 | | E(HARM)=0.000 E(CDIH)=21.050 E(NCS )=0.000 E(NOE )=87.594 | | 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)=32.494 E(kin)=69.979 temperature=4.006 | | Etotal =76.630 grad(E)=0.347 E(BOND)=74.487 E(ANGL)=50.427 | | E(DIHE)=11.945 E(IMPR)=5.920 E(VDW )=29.870 E(ELEC)=77.131 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=10.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3707.821 E(kin)=8722.666 temperature=499.368 | | Etotal =-12430.487 grad(E)=35.683 E(BOND)=3301.760 E(ANGL)=2592.158 | | E(DIHE)=1821.791 E(IMPR)=180.277 E(VDW )=679.773 E(ELEC)=-21116.894 | | E(HARM)=0.000 E(CDIH)=20.016 E(NCS )=0.000 E(NOE )=90.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=469.274 E(kin)=66.758 temperature=3.822 | | Etotal =441.717 grad(E)=0.481 E(BOND)=70.605 E(ANGL)=79.777 | | E(DIHE)=24.877 E(IMPR)=12.178 E(VDW )=236.719 E(ELEC)=581.599 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=8.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3489.342 E(kin)=8712.824 temperature=498.805 | | Etotal =-12202.166 grad(E)=35.533 E(BOND)=3187.331 E(ANGL)=2567.648 | | E(DIHE)=1798.250 E(IMPR)=193.949 E(VDW )=568.154 E(ELEC)=-20635.932 | | E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=104.084 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3467.194 E(kin)=8736.054 temperature=500.135 | | Etotal =-12203.248 grad(E)=35.605 E(BOND)=3269.237 E(ANGL)=2573.550 | | E(DIHE)=1803.600 E(IMPR)=189.376 E(VDW )=556.735 E(ELEC)=-20708.592 | | E(HARM)=0.000 E(CDIH)=20.659 E(NCS )=0.000 E(NOE )=92.186 | | 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)=27.188 E(kin)=43.470 temperature=2.489 | | Etotal =48.278 grad(E)=0.175 E(BOND)=66.796 E(ANGL)=49.013 | | E(DIHE)=7.372 E(IMPR)=4.017 E(VDW )=22.303 E(ELEC)=48.329 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3700.744 E(kin)=8723.059 temperature=499.391 | | Etotal =-12423.803 grad(E)=35.680 E(BOND)=3300.803 E(ANGL)=2591.611 | | E(DIHE)=1821.256 E(IMPR)=180.544 E(VDW )=676.154 E(ELEC)=-21104.885 | | E(HARM)=0.000 E(CDIH)=20.035 E(NCS )=0.000 E(NOE )=90.678 | | 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 1700 steps ----------------------- | E(kin)+E(total)=464.129 E(kin)=66.229 temperature=3.792 | | Etotal =436.941 grad(E)=0.475 E(BOND)=70.709 E(ANGL)=79.106 | | E(DIHE)=24.733 E(IMPR)=12.115 E(VDW )=234.168 E(ELEC)=577.180 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=8.810 | | 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 742898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3446.330 E(kin)=8654.690 temperature=495.476 | | Etotal =-12101.020 grad(E)=35.919 E(BOND)=3260.587 E(ANGL)=2600.608 | | E(DIHE)=1816.792 E(IMPR)=180.621 E(VDW )=522.892 E(ELEC)=-20600.621 | | E(HARM)=0.000 E(CDIH)=28.688 E(NCS )=0.000 E(NOE )=89.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3510.418 E(kin)=8728.766 temperature=499.717 | | Etotal =-12239.184 grad(E)=35.570 E(BOND)=3253.085 E(ANGL)=2552.030 | | E(DIHE)=1799.274 E(IMPR)=187.857 E(VDW )=582.636 E(ELEC)=-20731.274 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=96.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.991 E(kin)=55.148 temperature=3.157 | | Etotal =67.639 grad(E)=0.361 E(BOND)=54.988 E(ANGL)=43.350 | | E(DIHE)=14.099 E(IMPR)=5.329 E(VDW )=26.669 E(ELEC)=59.291 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3695.306 E(kin)=8723.222 temperature=499.400 | | Etotal =-12418.529 grad(E)=35.677 E(BOND)=3299.440 E(ANGL)=2590.480 | | E(DIHE)=1820.628 E(IMPR)=180.753 E(VDW )=673.482 E(ELEC)=-21094.211 | | E(HARM)=0.000 E(CDIH)=20.041 E(NCS )=0.000 E(NOE )=90.858 | | 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 1750 steps ----------------------- | E(kin)+E(total)=458.580 E(kin)=65.945 temperature=3.775 | | Etotal =431.902 grad(E)=0.472 E(BOND)=70.757 E(ANGL)=78.589 | | E(DIHE)=24.765 E(IMPR)=12.036 E(VDW )=231.368 E(ELEC)=572.357 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=8.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3423.000 E(kin)=8763.987 temperature=501.734 | | Etotal =-12186.986 grad(E)=35.931 E(BOND)=3174.549 E(ANGL)=2636.383 | | E(DIHE)=1771.276 E(IMPR)=176.571 E(VDW )=419.819 E(ELEC)=-20491.790 | | E(HARM)=0.000 E(CDIH)=25.032 E(NCS )=0.000 E(NOE )=101.173 | | 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)=-3409.926 E(kin)=8734.300 temperature=500.034 | | Etotal =-12144.226 grad(E)=35.555 E(BOND)=3256.723 E(ANGL)=2584.753 | | E(DIHE)=1791.953 E(IMPR)=181.300 E(VDW )=517.880 E(ELEC)=-20590.978 | | E(HARM)=0.000 E(CDIH)=20.496 E(NCS )=0.000 E(NOE )=93.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.779 E(kin)=54.298 temperature=3.109 | | Etotal =57.768 grad(E)=0.338 E(BOND)=63.021 E(ANGL)=48.371 | | E(DIHE)=12.805 E(IMPR)=3.068 E(VDW )=58.134 E(ELEC)=64.962 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=6.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3687.379 E(kin)=8723.530 temperature=499.418 | | Etotal =-12410.909 grad(E)=35.674 E(BOND)=3298.253 E(ANGL)=2590.321 | | E(DIHE)=1819.832 E(IMPR)=180.769 E(VDW )=669.160 E(ELEC)=-21080.232 | | E(HARM)=0.000 E(CDIH)=20.054 E(NCS )=0.000 E(NOE )=90.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=454.606 E(kin)=65.675 temperature=3.760 | | Etotal =428.349 grad(E)=0.470 E(BOND)=70.902 E(ANGL)=77.913 | | E(DIHE)=24.961 E(IMPR)=11.879 E(VDW )=229.765 E(ELEC)=570.482 | | E(HARM)=0.000 E(CDIH)=5.451 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 | ------------------------------------------------------------------------------- NBONDS: found 741581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3466.911 E(kin)=8613.125 temperature=493.097 | | Etotal =-12080.036 grad(E)=35.968 E(BOND)=3232.945 E(ANGL)=2634.027 | | E(DIHE)=1811.162 E(IMPR)=184.460 E(VDW )=568.247 E(ELEC)=-20637.362 | | E(HARM)=0.000 E(CDIH)=19.708 E(NCS )=0.000 E(NOE )=106.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3430.593 E(kin)=8736.115 temperature=500.138 | | Etotal =-12166.708 grad(E)=35.499 E(BOND)=3242.645 E(ANGL)=2568.969 | | E(DIHE)=1785.869 E(IMPR)=181.215 E(VDW )=520.326 E(ELEC)=-20577.236 | | E(HARM)=0.000 E(CDIH)=19.857 E(NCS )=0.000 E(NOE )=91.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.648 E(kin)=60.275 temperature=3.451 | | Etotal =69.037 grad(E)=0.335 E(BOND)=59.434 E(ANGL)=43.571 | | E(DIHE)=11.959 E(IMPR)=4.363 E(VDW )=53.179 E(ELEC)=80.687 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3680.439 E(kin)=8723.870 temperature=499.437 | | Etotal =-12404.309 grad(E)=35.669 E(BOND)=3296.750 E(ANGL)=2589.744 | | E(DIHE)=1818.914 E(IMPR)=180.781 E(VDW )=665.137 E(ELEC)=-21066.638 | | E(HARM)=0.000 E(CDIH)=20.048 E(NCS )=0.000 E(NOE )=90.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=450.388 E(kin)=65.567 temperature=3.754 | | Etotal =424.524 grad(E)=0.467 E(BOND)=71.190 E(ANGL)=77.264 | | E(DIHE)=25.306 E(IMPR)=11.740 E(VDW )=228.088 E(ELEC)=568.755 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=8.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3478.054 E(kin)=8777.537 temperature=502.509 | | Etotal =-12255.592 grad(E)=35.195 E(BOND)=3069.818 E(ANGL)=2639.804 | | E(DIHE)=1805.730 E(IMPR)=194.261 E(VDW )=534.900 E(ELEC)=-20626.782 | | E(HARM)=0.000 E(CDIH)=30.622 E(NCS )=0.000 E(NOE )=96.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3452.935 E(kin)=8736.510 temperature=500.161 | | Etotal =-12189.445 grad(E)=35.493 E(BOND)=3241.253 E(ANGL)=2590.473 | | E(DIHE)=1801.374 E(IMPR)=188.175 E(VDW )=581.211 E(ELEC)=-20704.694 | | E(HARM)=0.000 E(CDIH)=18.325 E(NCS )=0.000 E(NOE )=94.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.049 E(kin)=62.197 temperature=3.561 | | Etotal =66.351 grad(E)=0.405 E(BOND)=78.234 E(ANGL)=56.439 | | E(DIHE)=6.211 E(IMPR)=9.234 E(VDW )=29.118 E(ELEC)=52.743 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=7.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3674.452 E(kin)=8724.203 temperature=499.456 | | Etotal =-12398.655 grad(E)=35.664 E(BOND)=3295.290 E(ANGL)=2589.763 | | E(DIHE)=1818.452 E(IMPR)=180.975 E(VDW )=662.929 E(ELEC)=-21057.113 | | E(HARM)=0.000 E(CDIH)=20.003 E(NCS )=0.000 E(NOE )=91.046 | | 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 1900 steps ----------------------- | E(kin)+E(total)=445.927 E(kin)=65.511 temperature=3.750 | | Etotal =420.448 grad(E)=0.467 E(BOND)=71.935 E(ANGL)=76.788 | | E(DIHE)=25.149 E(IMPR)=11.740 E(VDW )=225.517 E(ELEC)=564.269 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=8.765 | | 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 741900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3412.970 E(kin)=8780.276 temperature=502.666 | | Etotal =-12193.246 grad(E)=35.387 E(BOND)=3160.499 E(ANGL)=2552.755 | | E(DIHE)=1798.177 E(IMPR)=188.730 E(VDW )=542.939 E(ELEC)=-20545.507 | | E(HARM)=0.000 E(CDIH)=17.745 E(NCS )=0.000 E(NOE )=91.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3392.796 E(kin)=8726.909 temperature=499.611 | | Etotal =-12119.705 grad(E)=35.546 E(BOND)=3238.363 E(ANGL)=2608.179 | | E(DIHE)=1798.187 E(IMPR)=190.845 E(VDW )=546.779 E(ELEC)=-20608.065 | | E(HARM)=0.000 E(CDIH)=19.293 E(NCS )=0.000 E(NOE )=86.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.670 E(kin)=70.896 temperature=4.059 | | Etotal =82.223 grad(E)=0.283 E(BOND)=69.422 E(ANGL)=48.926 | | E(DIHE)=8.054 E(IMPR)=7.497 E(VDW )=20.756 E(ELEC)=50.166 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=6.495 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3667.230 E(kin)=8724.272 temperature=499.460 | | Etotal =-12391.502 grad(E)=35.661 E(BOND)=3293.830 E(ANGL)=2590.235 | | E(DIHE)=1817.933 E(IMPR)=181.228 E(VDW )=659.950 E(ELEC)=-21045.599 | | E(HARM)=0.000 E(CDIH)=19.985 E(NCS )=0.000 E(NOE )=90.935 | | 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 1950 steps ----------------------- | E(kin)+E(total)=442.521 E(kin)=65.656 temperature=3.759 | | Etotal =417.566 grad(E)=0.463 E(BOND)=72.433 E(ANGL)=76.257 | | E(DIHE)=25.063 E(IMPR)=11.755 E(VDW )=223.387 E(ELEC)=561.550 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=8.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3400.277 E(kin)=8828.353 temperature=505.419 | | Etotal =-12228.630 grad(E)=35.120 E(BOND)=3156.149 E(ANGL)=2573.906 | | E(DIHE)=1797.932 E(IMPR)=182.142 E(VDW )=543.182 E(ELEC)=-20562.725 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=65.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3379.922 E(kin)=8732.912 temperature=499.955 | | Etotal =-12112.834 grad(E)=35.561 E(BOND)=3242.469 E(ANGL)=2558.514 | | E(DIHE)=1807.669 E(IMPR)=184.951 E(VDW )=564.992 E(ELEC)=-20581.344 | | E(HARM)=0.000 E(CDIH)=19.925 E(NCS )=0.000 E(NOE )=89.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.470 E(kin)=58.031 temperature=3.322 | | Etotal =59.845 grad(E)=0.288 E(BOND)=74.480 E(ANGL)=48.583 | | E(DIHE)=7.309 E(IMPR)=5.441 E(VDW )=32.910 E(ELEC)=52.116 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=11.385 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3660.047 E(kin)=8724.488 temperature=499.472 | | Etotal =-12384.535 grad(E)=35.659 E(BOND)=3292.546 E(ANGL)=2589.442 | | E(DIHE)=1817.676 E(IMPR)=181.321 E(VDW )=657.576 E(ELEC)=-21033.992 | | E(HARM)=0.000 E(CDIH)=19.983 E(NCS )=0.000 E(NOE )=90.911 | | 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 2000 steps ----------------------- | E(kin)+E(total)=439.270 E(kin)=65.490 temperature=3.749 | | Etotal =414.710 grad(E)=0.460 E(BOND)=72.927 E(ANGL)=75.850 | | E(DIHE)=24.827 E(IMPR)=11.653 E(VDW )=221.136 E(ELEC)=559.264 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=8.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.00736 -0.03279 0.01834 ang. mom. [amu A/ps] : 196412.62006 -6878.49075 115546.97352 kin. ener. [Kcal/mol] : 0.51323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/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 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 743348 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)=-713.977 E(kin)=8784.333 temperature=502.898 | | Etotal =-9498.310 grad(E)=44.582 E(BOND)=4552.664 E(ANGL)=2636.233 | | E(DIHE)=2996.553 E(IMPR)=254.998 E(VDW )=543.182 E(ELEC)=-20562.725 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=65.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2041.522 E(kin)=8834.433 temperature=505.767 | | Etotal =-10875.955 grad(E)=38.968 E(BOND)=3224.259 E(ANGL)=2510.140 | | E(DIHE)=2913.321 E(IMPR)=223.112 E(VDW )=544.586 E(ELEC)=-20395.316 | | E(HARM)=0.000 E(CDIH)=18.137 E(NCS )=0.000 E(NOE )=85.806 | | 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)=-1782.927 E(kin)=8886.636 temperature=508.755 | | Etotal =-10669.563 grad(E)=39.583 E(BOND)=3418.827 E(ANGL)=2520.570 | | E(DIHE)=2924.906 E(IMPR)=232.379 E(VDW )=553.763 E(ELEC)=-20440.065 | | E(HARM)=0.000 E(CDIH)=23.085 E(NCS )=0.000 E(NOE )=96.971 | | 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)=288.917 E(kin)=265.273 temperature=15.187 | | Etotal =169.191 grad(E)=0.970 E(BOND)=155.847 E(ANGL)=67.421 | | E(DIHE)=26.299 E(IMPR)=8.596 E(VDW )=24.477 E(ELEC)=67.345 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=11.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2109.669 E(kin)=8708.045 temperature=498.531 | | Etotal =-10817.714 grad(E)=39.471 E(BOND)=3282.049 E(ANGL)=2575.878 | | E(DIHE)=2883.233 E(IMPR)=223.939 E(VDW )=479.612 E(ELEC)=-20380.088 | | E(HARM)=0.000 E(CDIH)=16.417 E(NCS )=0.000 E(NOE )=101.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.279 E(kin)=8742.244 temperature=500.489 | | Etotal =-10834.523 grad(E)=39.098 E(BOND)=3347.174 E(ANGL)=2488.410 | | E(DIHE)=2894.511 E(IMPR)=224.371 E(VDW )=516.285 E(ELEC)=-20418.833 | | E(HARM)=0.000 E(CDIH)=21.090 E(NCS )=0.000 E(NOE )=92.470 | | 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)=28.659 E(kin)=88.357 temperature=5.058 | | Etotal =85.010 grad(E)=0.309 E(BOND)=78.381 E(ANGL)=42.695 | | E(DIHE)=13.185 E(IMPR)=15.483 E(VDW )=24.912 E(ELEC)=76.619 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=9.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1937.603 E(kin)=8814.440 temperature=504.622 | | Etotal =-10752.043 grad(E)=39.341 E(BOND)=3383.001 E(ANGL)=2504.490 | | E(DIHE)=2909.708 E(IMPR)=228.375 E(VDW )=535.024 E(ELEC)=-20429.449 | | E(HARM)=0.000 E(CDIH)=22.087 E(NCS )=0.000 E(NOE )=94.721 | | 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 100 steps ----------------------- | E(kin)+E(total)=257.044 E(kin)=210.477 temperature=12.050 | | Etotal =157.255 grad(E)=0.760 E(BOND)=128.450 E(ANGL)=58.675 | | E(DIHE)=25.763 E(IMPR)=13.147 E(VDW )=31.000 E(ELEC)=72.908 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=10.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2103.050 E(kin)=8738.699 temperature=500.286 | | Etotal =-10841.749 grad(E)=39.428 E(BOND)=3191.919 E(ANGL)=2612.829 | | E(DIHE)=2861.974 E(IMPR)=217.238 E(VDW )=556.648 E(ELEC)=-20403.987 | | E(HARM)=0.000 E(CDIH)=23.806 E(NCS )=0.000 E(NOE )=97.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.952 E(kin)=8734.296 temperature=500.034 | | Etotal =-10881.248 grad(E)=38.989 E(BOND)=3317.808 E(ANGL)=2511.252 | | E(DIHE)=2879.002 E(IMPR)=220.739 E(VDW )=509.973 E(ELEC)=-20441.240 | | E(HARM)=0.000 E(CDIH)=23.905 E(NCS )=0.000 E(NOE )=97.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.153 E(kin)=77.715 temperature=4.449 | | Etotal =75.364 grad(E)=0.250 E(BOND)=78.826 E(ANGL)=39.038 | | E(DIHE)=14.973 E(IMPR)=3.614 E(VDW )=35.227 E(ELEC)=43.447 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=8.242 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2007.386 E(kin)=8787.725 temperature=503.093 | | Etotal =-10795.111 grad(E)=39.223 E(BOND)=3361.270 E(ANGL)=2506.744 | | E(DIHE)=2899.473 E(IMPR)=225.830 E(VDW )=526.674 E(ELEC)=-20433.379 | | E(HARM)=0.000 E(CDIH)=22.693 E(NCS )=0.000 E(NOE )=95.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=232.306 E(kin)=181.588 temperature=10.396 | | Etotal =148.624 grad(E)=0.658 E(BOND)=118.386 E(ANGL)=53.041 | | E(DIHE)=26.958 E(IMPR)=11.513 E(VDW )=34.551 E(ELEC)=64.837 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=10.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2124.054 E(kin)=8678.412 temperature=496.835 | | Etotal =-10802.465 grad(E)=39.297 E(BOND)=3281.355 E(ANGL)=2507.855 | | E(DIHE)=2905.383 E(IMPR)=203.672 E(VDW )=604.964 E(ELEC)=-20424.234 | | E(HARM)=0.000 E(CDIH)=26.402 E(NCS )=0.000 E(NOE )=92.138 | | 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)=-2122.995 E(kin)=8736.010 temperature=500.132 | | Etotal =-10859.005 grad(E)=38.911 E(BOND)=3317.491 E(ANGL)=2476.116 | | E(DIHE)=2865.920 E(IMPR)=213.032 E(VDW )=632.607 E(ELEC)=-20486.962 | | E(HARM)=0.000 E(CDIH)=21.845 E(NCS )=0.000 E(NOE )=100.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.199 E(kin)=64.807 temperature=3.710 | | Etotal =65.564 grad(E)=0.316 E(BOND)=74.624 E(ANGL)=47.935 | | E(DIHE)=14.308 E(IMPR)=6.389 E(VDW )=30.781 E(ELEC)=59.828 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=14.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2036.288 E(kin)=8774.797 temperature=502.353 | | Etotal =-10811.085 grad(E)=39.145 E(BOND)=3350.325 E(ANGL)=2499.087 | | E(DIHE)=2891.085 E(IMPR)=222.630 E(VDW )=553.157 E(ELEC)=-20446.775 | | E(HARM)=0.000 E(CDIH)=22.481 E(NCS )=0.000 E(NOE )=96.926 | | 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 200 steps ----------------------- | E(kin)+E(total)=207.539 E(kin)=162.118 temperature=9.281 | | Etotal =135.672 grad(E)=0.607 E(BOND)=110.739 E(ANGL)=53.482 | | E(DIHE)=28.414 E(IMPR)=11.846 E(VDW )=56.889 E(ELEC)=67.720 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=11.776 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.05041 0.01542 -0.00143 ang. mom. [amu A/ps] : 100838.86615 229154.71909 -82948.79760 kin. ener. [Kcal/mol] : 0.97377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2534.687 E(kin)=8196.483 temperature=469.244 | | Etotal =-10731.169 grad(E)=38.622 E(BOND)=3209.580 E(ANGL)=2569.457 | | E(DIHE)=2905.383 E(IMPR)=285.140 E(VDW )=604.964 E(ELEC)=-20424.234 | | E(HARM)=0.000 E(CDIH)=26.402 E(NCS )=0.000 E(NOE )=92.138 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3038.315 E(kin)=8381.035 temperature=479.810 | | Etotal =-11419.349 grad(E)=36.320 E(BOND)=2838.972 E(ANGL)=2397.793 | | E(DIHE)=2850.813 E(IMPR)=256.764 E(VDW )=596.420 E(ELEC)=-20470.661 | | E(HARM)=0.000 E(CDIH)=19.221 E(NCS )=0.000 E(NOE )=91.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2934.308 E(kin)=8359.262 temperature=478.563 | | Etotal =-11293.569 grad(E)=36.470 E(BOND)=2930.390 E(ANGL)=2374.923 | | E(DIHE)=2862.327 E(IMPR)=266.130 E(VDW )=678.088 E(ELEC)=-20527.351 | | E(HARM)=0.000 E(CDIH)=21.109 E(NCS )=0.000 E(NOE )=100.814 | | 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)=132.012 E(kin)=101.999 temperature=5.839 | | Etotal =96.908 grad(E)=0.405 E(BOND)=73.359 E(ANGL)=36.013 | | E(DIHE)=14.557 E(IMPR)=9.741 E(VDW )=49.044 E(ELEC)=68.394 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=8.495 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2989.040 E(kin)=8333.945 temperature=477.114 | | Etotal =-11322.984 grad(E)=36.355 E(BOND)=2833.251 E(ANGL)=2354.197 | | E(DIHE)=2906.768 E(IMPR)=236.925 E(VDW )=643.170 E(ELEC)=-20411.716 | | E(HARM)=0.000 E(CDIH)=19.185 E(NCS )=0.000 E(NOE )=95.236 | | 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)=-3026.980 E(kin)=8290.098 temperature=474.604 | | Etotal =-11317.077 grad(E)=36.300 E(BOND)=2906.712 E(ANGL)=2359.866 | | E(DIHE)=2883.477 E(IMPR)=256.792 E(VDW )=579.724 E(ELEC)=-20421.253 | | E(HARM)=0.000 E(CDIH)=22.614 E(NCS )=0.000 E(NOE )=94.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.668 E(kin)=64.533 temperature=3.694 | | Etotal =65.902 grad(E)=0.252 E(BOND)=77.081 E(ANGL)=45.543 | | E(DIHE)=20.045 E(IMPR)=14.859 E(VDW )=22.181 E(ELEC)=56.494 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2980.644 E(kin)=8324.680 temperature=476.584 | | Etotal =-11305.323 grad(E)=36.385 E(BOND)=2918.551 E(ANGL)=2367.394 | | E(DIHE)=2872.902 E(IMPR)=261.461 E(VDW )=628.906 E(ELEC)=-20474.302 | | E(HARM)=0.000 E(CDIH)=21.862 E(NCS )=0.000 E(NOE )=97.903 | | 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 100 steps ----------------------- | E(kin)+E(total)=106.305 E(kin)=92.087 temperature=5.272 | | Etotal =83.698 grad(E)=0.348 E(BOND)=76.168 E(ANGL)=41.740 | | E(DIHE)=20.462 E(IMPR)=13.403 E(VDW )=62.189 E(ELEC)=82.151 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=8.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3039.203 E(kin)=8369.308 temperature=479.138 | | Etotal =-11408.511 grad(E)=36.058 E(BOND)=2779.086 E(ANGL)=2315.256 | | E(DIHE)=2872.594 E(IMPR)=264.514 E(VDW )=525.135 E(ELEC)=-20290.756 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=105.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3018.820 E(kin)=8303.896 temperature=475.394 | | Etotal =-11322.717 grad(E)=36.273 E(BOND)=2895.737 E(ANGL)=2356.864 | | E(DIHE)=2893.081 E(IMPR)=250.686 E(VDW )=576.074 E(ELEC)=-20416.011 | | E(HARM)=0.000 E(CDIH)=21.874 E(NCS )=0.000 E(NOE )=98.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.506 E(kin)=49.653 temperature=2.843 | | Etotal =52.986 grad(E)=0.212 E(BOND)=58.771 E(ANGL)=30.895 | | E(DIHE)=10.971 E(IMPR)=5.539 E(VDW )=40.782 E(ELEC)=57.158 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=7.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2993.369 E(kin)=8317.752 temperature=476.187 | | Etotal =-11311.121 grad(E)=36.348 E(BOND)=2910.947 E(ANGL)=2363.884 | | E(DIHE)=2879.628 E(IMPR)=257.869 E(VDW )=611.295 E(ELEC)=-20454.872 | | E(HARM)=0.000 E(CDIH)=21.866 E(NCS )=0.000 E(NOE )=98.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.766 E(kin)=81.063 temperature=4.641 | | Etotal =75.321 grad(E)=0.314 E(BOND)=71.657 E(ANGL)=38.785 | | E(DIHE)=20.242 E(IMPR)=12.481 E(VDW )=61.262 E(ELEC)=79.645 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2945.129 E(kin)=8145.507 temperature=466.326 | | Etotal =-11090.636 grad(E)=36.875 E(BOND)=2961.960 E(ANGL)=2366.681 | | E(DIHE)=2890.032 E(IMPR)=248.325 E(VDW )=540.059 E(ELEC)=-20218.478 | | E(HARM)=0.000 E(CDIH)=21.363 E(NCS )=0.000 E(NOE )=99.422 | | 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)=-3026.671 E(kin)=8281.665 temperature=474.121 | | Etotal =-11308.336 grad(E)=36.254 E(BOND)=2896.655 E(ANGL)=2359.428 | | E(DIHE)=2874.064 E(IMPR)=257.331 E(VDW )=524.297 E(ELEC)=-20341.426 | | E(HARM)=0.000 E(CDIH)=22.202 E(NCS )=0.000 E(NOE )=99.112 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.875 E(kin)=58.514 temperature=3.350 | | Etotal =72.036 grad(E)=0.256 E(BOND)=70.565 E(ANGL)=23.554 | | E(DIHE)=10.026 E(IMPR)=9.842 E(VDW )=21.393 E(ELEC)=55.079 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=10.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3001.695 E(kin)=8308.730 temperature=475.670 | | Etotal =-11310.425 grad(E)=36.324 E(BOND)=2907.374 E(ANGL)=2362.770 | | E(DIHE)=2878.237 E(IMPR)=257.735 E(VDW )=589.546 E(ELEC)=-20426.510 | | E(HARM)=0.000 E(CDIH)=21.950 E(NCS )=0.000 E(NOE )=98.474 | | 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 200 steps ----------------------- | E(kin)+E(total)=80.756 E(kin)=77.644 temperature=4.445 | | Etotal =74.523 grad(E)=0.303 E(BOND)=71.654 E(ANGL)=35.646 | | E(DIHE)=18.391 E(IMPR)=11.879 E(VDW )=65.941 E(ELEC)=89.045 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.02473 -0.03487 -0.03833 ang. mom. [amu A/ps] :-260461.87466 42188.73135 -24944.09537 kin. ener. [Kcal/mol] : 1.15424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3003.884 E(kin)=7983.114 temperature=457.029 | | Etotal =-10986.998 grad(E)=36.414 E(BOND)=2905.051 E(ANGL)=2427.897 | | E(DIHE)=2890.032 E(IMPR)=347.655 E(VDW )=540.059 E(ELEC)=-20218.478 | | E(HARM)=0.000 E(CDIH)=21.363 E(NCS )=0.000 E(NOE )=99.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3784.979 E(kin)=7827.576 temperature=448.125 | | Etotal =-11612.555 grad(E)=34.815 E(BOND)=2682.703 E(ANGL)=2248.460 | | E(DIHE)=2879.007 E(IMPR)=288.409 E(VDW )=557.415 E(ELEC)=-20388.009 | | E(HARM)=0.000 E(CDIH)=20.365 E(NCS )=0.000 E(NOE )=99.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3527.667 E(kin)=7950.762 temperature=455.177 | | Etotal =-11478.429 grad(E)=34.831 E(BOND)=2739.127 E(ANGL)=2267.840 | | E(DIHE)=2874.935 E(IMPR)=293.304 E(VDW )=546.779 E(ELEC)=-20322.594 | | E(HARM)=0.000 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=104.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.010 E(kin)=90.134 temperature=5.160 | | Etotal =169.744 grad(E)=0.490 E(BOND)=54.831 E(ANGL)=57.713 | | E(DIHE)=13.285 E(IMPR)=14.884 E(VDW )=19.616 E(ELEC)=86.670 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=7.315 | | 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 743368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3791.098 E(kin)=7893.900 temperature=451.922 | | Etotal =-11684.998 grad(E)=34.481 E(BOND)=2686.791 E(ANGL)=2185.082 | | E(DIHE)=2897.919 E(IMPR)=281.144 E(VDW )=451.413 E(ELEC)=-20320.632 | | E(HARM)=0.000 E(CDIH)=15.335 E(NCS )=0.000 E(NOE )=117.950 | | 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)=-3809.497 E(kin)=7862.204 temperature=450.107 | | Etotal =-11671.701 grad(E)=34.590 E(BOND)=2690.979 E(ANGL)=2224.426 | | E(DIHE)=2872.433 E(IMPR)=277.123 E(VDW )=489.790 E(ELEC)=-20346.844 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=101.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.024 E(kin)=41.782 temperature=2.392 | | Etotal =47.241 grad(E)=0.267 E(BOND)=42.451 E(ANGL)=33.674 | | E(DIHE)=10.931 E(IMPR)=8.579 E(VDW )=31.198 E(ELEC)=33.706 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3668.582 E(kin)=7906.483 temperature=452.642 | | Etotal =-11575.065 grad(E)=34.710 E(BOND)=2715.053 E(ANGL)=2246.133 | | E(DIHE)=2873.684 E(IMPR)=285.214 E(VDW )=518.285 E(ELEC)=-20334.719 | | E(HARM)=0.000 E(CDIH)=18.212 E(NCS )=0.000 E(NOE )=103.074 | | 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 100 steps ----------------------- | E(kin)+E(total)=206.446 E(kin)=83.040 temperature=4.754 | | Etotal =157.674 grad(E)=0.413 E(BOND)=54.625 E(ANGL)=51.996 | | E(DIHE)=12.229 E(IMPR)=14.595 E(VDW )=38.613 E(ELEC)=66.865 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=6.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3868.196 E(kin)=7893.035 temperature=451.872 | | Etotal =-11761.231 grad(E)=34.422 E(BOND)=2715.744 E(ANGL)=2195.942 | | E(DIHE)=2867.228 E(IMPR)=282.853 E(VDW )=522.081 E(ELEC)=-20456.447 | | E(HARM)=0.000 E(CDIH)=22.569 E(NCS )=0.000 E(NOE )=88.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3780.615 E(kin)=7870.116 temperature=450.560 | | Etotal =-11650.731 grad(E)=34.558 E(BOND)=2697.430 E(ANGL)=2208.571 | | E(DIHE)=2873.960 E(IMPR)=280.624 E(VDW )=526.883 E(ELEC)=-20356.506 | | E(HARM)=0.000 E(CDIH)=18.754 E(NCS )=0.000 E(NOE )=99.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.979 E(kin)=43.091 temperature=2.467 | | Etotal =59.189 grad(E)=0.145 E(BOND)=49.058 E(ANGL)=28.381 | | E(DIHE)=14.533 E(IMPR)=8.043 E(VDW )=28.213 E(ELEC)=37.647 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=7.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3705.926 E(kin)=7894.361 temperature=451.948 | | Etotal =-11600.287 grad(E)=34.659 E(BOND)=2709.178 E(ANGL)=2233.612 | | E(DIHE)=2873.776 E(IMPR)=283.684 E(VDW )=521.151 E(ELEC)=-20341.981 | | E(HARM)=0.000 E(CDIH)=18.393 E(NCS )=0.000 E(NOE )=101.901 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.604 E(kin)=74.229 temperature=4.250 | | Etotal =137.892 grad(E)=0.355 E(BOND)=53.483 E(ANGL)=48.830 | | E(DIHE)=13.043 E(IMPR)=12.971 E(VDW )=35.718 E(ELEC)=59.653 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3885.253 E(kin)=7855.944 temperature=449.749 | | Etotal =-11741.197 grad(E)=34.465 E(BOND)=2672.993 E(ANGL)=2212.473 | | E(DIHE)=2867.296 E(IMPR)=268.504 E(VDW )=583.136 E(ELEC)=-20462.267 | | E(HARM)=0.000 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=96.615 | | 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)=-3948.339 E(kin)=7861.074 temperature=450.042 | | Etotal =-11809.413 grad(E)=34.386 E(BOND)=2675.852 E(ANGL)=2185.048 | | E(DIHE)=2867.646 E(IMPR)=276.912 E(VDW )=566.154 E(ELEC)=-20491.958 | | E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=93.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.252 E(kin)=46.530 temperature=2.664 | | Etotal =54.744 grad(E)=0.227 E(BOND)=43.427 E(ANGL)=32.706 | | E(DIHE)=7.569 E(IMPR)=7.535 E(VDW )=26.845 E(ELEC)=42.456 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=10.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3766.529 E(kin)=7886.039 temperature=451.472 | | Etotal =-11652.568 grad(E)=34.591 E(BOND)=2700.847 E(ANGL)=2221.471 | | E(DIHE)=2872.243 E(IMPR)=281.991 E(VDW )=532.402 E(ELEC)=-20379.475 | | E(HARM)=0.000 E(CDIH)=18.173 E(NCS )=0.000 E(NOE )=99.780 | | 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)=187.046 E(kin)=69.867 temperature=4.000 | | Etotal =152.348 grad(E)=0.348 E(BOND)=53.151 E(ANGL)=49.979 | | E(DIHE)=12.205 E(IMPR)=12.206 E(VDW )=38.945 E(ELEC)=85.656 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=8.690 | | 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] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.07537 -0.00582 -0.01069 ang. mom. [amu A/ps] : 168121.15674 126150.85320-217243.70801 kin. ener. [Kcal/mol] : 2.04107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4102.279 E(kin)=7521.466 temperature=430.600 | | Etotal =-11623.745 grad(E)=34.135 E(BOND)=2624.459 E(ANGL)=2271.058 | | E(DIHE)=2867.296 E(IMPR)=375.906 E(VDW )=583.136 E(ELEC)=-20462.267 | | E(HARM)=0.000 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=96.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4637.639 E(kin)=7350.933 temperature=420.837 | | Etotal =-11988.571 grad(E)=33.085 E(BOND)=2579.858 E(ANGL)=2154.729 | | E(DIHE)=2866.965 E(IMPR)=278.502 E(VDW )=489.671 E(ELEC)=-20474.399 | | E(HARM)=0.000 E(CDIH)=23.216 E(NCS )=0.000 E(NOE )=92.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4530.584 E(kin)=7484.970 temperature=428.511 | | Etotal =-12015.554 grad(E)=33.073 E(BOND)=2546.567 E(ANGL)=2087.771 | | E(DIHE)=2862.000 E(IMPR)=304.018 E(VDW )=540.835 E(ELEC)=-20467.306 | | E(HARM)=0.000 E(CDIH)=16.460 E(NCS )=0.000 E(NOE )=94.100 | | 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 50 steps ----------------------- | E(kin)+E(total)=161.240 E(kin)=80.334 temperature=4.599 | | Etotal =105.045 grad(E)=0.314 E(BOND)=39.719 E(ANGL)=50.805 | | E(DIHE)=7.709 E(IMPR)=18.684 E(VDW )=29.788 E(ELEC)=35.399 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=7.765 | | 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 741245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4606.391 E(kin)=7432.359 temperature=425.499 | | Etotal =-12038.750 grad(E)=33.258 E(BOND)=2563.756 E(ANGL)=2084.298 | | E(DIHE)=2890.433 E(IMPR)=290.171 E(VDW )=541.431 E(ELEC)=-20517.375 | | E(HARM)=0.000 E(CDIH)=17.394 E(NCS )=0.000 E(NOE )=91.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4611.387 E(kin)=7422.890 temperature=424.957 | | Etotal =-12034.277 grad(E)=32.941 E(BOND)=2526.484 E(ANGL)=2086.301 | | E(DIHE)=2872.498 E(IMPR)=299.109 E(VDW )=488.406 E(ELEC)=-20425.060 | | E(HARM)=0.000 E(CDIH)=15.642 E(NCS )=0.000 E(NOE )=102.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.049 E(kin)=39.219 temperature=2.245 | | Etotal =42.938 grad(E)=0.249 E(BOND)=44.303 E(ANGL)=37.875 | | E(DIHE)=10.473 E(IMPR)=8.719 E(VDW )=34.432 E(ELEC)=40.281 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=13.881 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4570.985 E(kin)=7453.930 temperature=426.734 | | Etotal =-12024.915 grad(E)=33.007 E(BOND)=2536.526 E(ANGL)=2087.036 | | E(DIHE)=2867.249 E(IMPR)=301.563 E(VDW )=514.621 E(ELEC)=-20446.183 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=98.222 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.873 E(kin)=70.422 temperature=4.032 | | Etotal =80.788 grad(E)=0.291 E(BOND)=43.255 E(ANGL)=44.815 | | E(DIHE)=10.588 E(IMPR)=14.785 E(VDW )=41.517 E(ELEC)=43.405 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=11.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4820.982 E(kin)=7388.874 temperature=423.009 | | Etotal =-12209.856 grad(E)=32.851 E(BOND)=2553.683 E(ANGL)=2057.203 | | E(DIHE)=2844.326 E(IMPR)=302.365 E(VDW )=536.764 E(ELEC)=-20626.619 | | E(HARM)=0.000 E(CDIH)=25.900 E(NCS )=0.000 E(NOE )=96.522 | | 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)=-4735.417 E(kin)=7448.114 temperature=426.401 | | Etotal =-12183.532 grad(E)=32.814 E(BOND)=2525.376 E(ANGL)=2059.652 | | E(DIHE)=2870.014 E(IMPR)=296.842 E(VDW )=558.399 E(ELEC)=-20608.981 | | E(HARM)=0.000 E(CDIH)=17.592 E(NCS )=0.000 E(NOE )=97.575 | | 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)=55.030 E(kin)=36.667 temperature=2.099 | | Etotal =56.888 grad(E)=0.213 E(BOND)=32.685 E(ANGL)=35.852 | | E(DIHE)=10.042 E(IMPR)=8.217 E(VDW )=26.733 E(ELEC)=36.643 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=5.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4625.796 E(kin)=7451.991 temperature=426.623 | | Etotal =-12077.787 grad(E)=32.943 E(BOND)=2532.809 E(ANGL)=2077.908 | | E(DIHE)=2868.171 E(IMPR)=299.989 E(VDW )=529.213 E(ELEC)=-20500.449 | | E(HARM)=0.000 E(CDIH)=16.565 E(NCS )=0.000 E(NOE )=98.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.076 E(kin)=61.334 temperature=3.511 | | Etotal =104.980 grad(E)=0.283 E(BOND)=40.387 E(ANGL)=43.978 | | E(DIHE)=10.491 E(IMPR)=13.160 E(VDW )=42.582 E(ELEC)=87.139 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=10.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4855.673 E(kin)=7382.628 temperature=422.652 | | Etotal =-12238.302 grad(E)=32.774 E(BOND)=2590.417 E(ANGL)=2024.548 | | E(DIHE)=2873.791 E(IMPR)=291.641 E(VDW )=619.311 E(ELEC)=-20740.852 | | E(HARM)=0.000 E(CDIH)=15.601 E(NCS )=0.000 E(NOE )=87.240 | | 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)=-4847.195 E(kin)=7426.805 temperature=425.181 | | Etotal =-12274.000 grad(E)=32.703 E(BOND)=2510.602 E(ANGL)=2032.361 | | E(DIHE)=2863.127 E(IMPR)=302.122 E(VDW )=538.534 E(ELEC)=-20633.692 | | E(HARM)=0.000 E(CDIH)=14.324 E(NCS )=0.000 E(NOE )=98.622 | | 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)=14.066 E(kin)=32.911 temperature=1.884 | | Etotal =33.508 grad(E)=0.193 E(BOND)=34.181 E(ANGL)=27.982 | | E(DIHE)=7.962 E(IMPR)=7.971 E(VDW )=32.310 E(ELEC)=51.120 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=5.511 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4681.146 E(kin)=7445.695 temperature=426.262 | | Etotal =-12126.840 grad(E)=32.883 E(BOND)=2527.257 E(ANGL)=2066.521 | | E(DIHE)=2866.910 E(IMPR)=300.523 E(VDW )=531.544 E(ELEC)=-20533.759 | | E(HARM)=0.000 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=98.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.088 E(kin)=56.667 temperature=3.244 | | Etotal =125.558 grad(E)=0.283 E(BOND)=40.098 E(ANGL)=45.114 | | E(DIHE)=10.157 E(IMPR)=12.109 E(VDW )=40.462 E(ELEC)=98.372 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=9.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.02004 0.04940 0.05842 ang. mom. [amu A/ps] : -95005.44497 167959.29388 214271.98704 kin. ener. [Kcal/mol] : 2.18998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5083.382 E(kin)=7029.364 temperature=402.427 | | Etotal =-12112.746 grad(E)=32.510 E(BOND)=2542.932 E(ANGL)=2080.932 | | E(DIHE)=2873.791 E(IMPR)=408.298 E(VDW )=619.311 E(ELEC)=-20740.852 | | E(HARM)=0.000 E(CDIH)=15.601 E(NCS )=0.000 E(NOE )=87.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5574.180 E(kin)=6993.759 temperature=400.389 | | Etotal =-12567.939 grad(E)=31.956 E(BOND)=2415.423 E(ANGL)=1929.273 | | E(DIHE)=2846.142 E(IMPR)=310.071 E(VDW )=570.150 E(ELEC)=-20749.681 | | E(HARM)=0.000 E(CDIH)=22.779 E(NCS )=0.000 E(NOE )=87.905 | | 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)=-5433.214 E(kin)=7046.924 temperature=403.433 | | Etotal =-12480.138 grad(E)=31.703 E(BOND)=2404.804 E(ANGL)=1949.687 | | E(DIHE)=2863.319 E(IMPR)=326.838 E(VDW )=578.549 E(ELEC)=-20719.489 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=100.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.383 E(kin)=62.985 temperature=3.606 | | Etotal =120.752 grad(E)=0.359 E(BOND)=48.049 E(ANGL)=62.227 | | E(DIHE)=6.157 E(IMPR)=23.013 E(VDW )=32.454 E(ELEC)=51.405 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=8.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5595.506 E(kin)=7021.563 temperature=401.981 | | Etotal =-12617.069 grad(E)=31.320 E(BOND)=2314.462 E(ANGL)=1959.762 | | E(DIHE)=2843.142 E(IMPR)=297.603 E(VDW )=562.553 E(ELEC)=-20705.417 | | E(HARM)=0.000 E(CDIH)=13.931 E(NCS )=0.000 E(NOE )=96.895 | | 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)=-5657.720 E(kin)=6988.205 temperature=400.071 | | Etotal =-12645.925 grad(E)=31.487 E(BOND)=2373.170 E(ANGL)=1909.212 | | E(DIHE)=2864.057 E(IMPR)=304.601 E(VDW )=520.021 E(ELEC)=-20732.952 | | E(HARM)=0.000 E(CDIH)=17.591 E(NCS )=0.000 E(NOE )=98.376 | | 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)=33.011 E(kin)=49.052 temperature=2.808 | | Etotal =54.259 grad(E)=0.241 E(BOND)=56.177 E(ANGL)=26.888 | | E(DIHE)=10.612 E(IMPR)=12.465 E(VDW )=26.871 E(ELEC)=39.171 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=8.127 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5545.467 E(kin)=7017.564 temperature=401.752 | | Etotal =-12563.032 grad(E)=31.595 E(BOND)=2388.987 E(ANGL)=1929.449 | | E(DIHE)=2863.688 E(IMPR)=315.719 E(VDW )=549.285 E(ELEC)=-20726.220 | | E(HARM)=0.000 E(CDIH)=16.792 E(NCS )=0.000 E(NOE )=99.267 | | 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)=157.340 E(kin)=63.628 temperature=3.643 | | Etotal =125.035 grad(E)=0.325 E(BOND)=54.612 E(ANGL)=52.030 | | E(DIHE)=8.683 E(IMPR)=21.590 E(VDW )=41.762 E(ELEC)=46.192 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=8.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5692.213 E(kin)=7012.709 temperature=401.474 | | Etotal =-12704.922 grad(E)=31.498 E(BOND)=2370.310 E(ANGL)=1912.508 | | E(DIHE)=2852.167 E(IMPR)=305.455 E(VDW )=666.061 E(ELEC)=-20926.865 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=105.961 | | 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)=-5663.038 E(kin)=6999.786 temperature=400.734 | | Etotal =-12662.824 grad(E)=31.497 E(BOND)=2385.420 E(ANGL)=1896.612 | | E(DIHE)=2844.499 E(IMPR)=307.997 E(VDW )=659.236 E(ELEC)=-20866.861 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=97.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.658 E(kin)=40.568 temperature=2.322 | | Etotal =53.305 grad(E)=0.136 E(BOND)=47.602 E(ANGL)=27.128 | | E(DIHE)=8.133 E(IMPR)=9.788 E(VDW )=39.615 E(ELEC)=77.337 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=6.344 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5584.657 E(kin)=7011.638 temperature=401.413 | | Etotal =-12596.296 grad(E)=31.562 E(BOND)=2387.798 E(ANGL)=1918.504 | | E(DIHE)=2857.292 E(IMPR)=313.145 E(VDW )=585.935 E(ELEC)=-20773.101 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=98.663 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.269 E(kin)=57.601 temperature=3.298 | | Etotal =116.545 grad(E)=0.280 E(BOND)=52.407 E(ANGL)=47.851 | | E(DIHE)=12.415 E(IMPR)=18.866 E(VDW )=66.124 E(ELEC)=88.384 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=7.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5748.905 E(kin)=6989.250 temperature=400.131 | | Etotal =-12738.155 grad(E)=31.374 E(BOND)=2297.594 E(ANGL)=1977.722 | | E(DIHE)=2859.218 E(IMPR)=337.971 E(VDW )=527.599 E(ELEC)=-20841.197 | | E(HARM)=0.000 E(CDIH)=11.244 E(NCS )=0.000 E(NOE )=91.695 | | 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)=-5720.758 E(kin)=6993.029 temperature=400.347 | | Etotal =-12713.787 grad(E)=31.428 E(BOND)=2371.434 E(ANGL)=1917.643 | | E(DIHE)=2852.999 E(IMPR)=311.478 E(VDW )=637.567 E(ELEC)=-20915.407 | | E(HARM)=0.000 E(CDIH)=15.638 E(NCS )=0.000 E(NOE )=94.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.136 E(kin)=36.595 temperature=2.095 | | Etotal =37.931 grad(E)=0.158 E(BOND)=45.596 E(ANGL)=34.335 | | E(DIHE)=10.408 E(IMPR)=11.584 E(VDW )=46.103 E(ELEC)=30.609 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=6.100 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5618.682 E(kin)=7006.986 temperature=401.146 | | Etotal =-12625.668 grad(E)=31.529 E(BOND)=2383.707 E(ANGL)=1918.288 | | E(DIHE)=2856.219 E(IMPR)=312.728 E(VDW )=598.843 E(ELEC)=-20808.677 | | E(HARM)=0.000 E(CDIH)=15.511 E(NCS )=0.000 E(NOE )=97.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.846 E(kin)=53.741 temperature=3.077 | | Etotal =114.608 grad(E)=0.262 E(BOND)=51.282 E(ANGL)=44.857 | | E(DIHE)=12.089 E(IMPR)=17.350 E(VDW )=65.654 E(ELEC)=99.449 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=7.531 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.02727 -0.01970 0.03768 ang. mom. [amu A/ps] :-144906.71938 -20068.95041-116329.66937 kin. ener. [Kcal/mol] : 0.89331 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5967.444 E(kin)=6620.879 temperature=379.042 | | Etotal =-12588.323 grad(E)=31.227 E(BOND)=2256.160 E(ANGL)=2033.799 | | E(DIHE)=2859.218 E(IMPR)=473.160 E(VDW )=527.599 E(ELEC)=-20841.197 | | E(HARM)=0.000 E(CDIH)=11.244 E(NCS )=0.000 E(NOE )=91.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6448.421 E(kin)=6520.974 temperature=373.322 | | Etotal =-12969.396 grad(E)=30.714 E(BOND)=2243.091 E(ANGL)=1830.991 | | E(DIHE)=2873.313 E(IMPR)=312.409 E(VDW )=608.468 E(ELEC)=-20936.490 | | E(HARM)=0.000 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=87.684 | | 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)=-6331.385 E(kin)=6607.249 temperature=378.262 | | Etotal =-12938.633 grad(E)=30.698 E(BOND)=2260.360 E(ANGL)=1844.914 | | E(DIHE)=2853.247 E(IMPR)=344.503 E(VDW )=540.608 E(ELEC)=-20887.028 | | E(HARM)=0.000 E(CDIH)=12.310 E(NCS )=0.000 E(NOE )=92.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.616 E(kin)=64.194 temperature=3.675 | | Etotal =102.698 grad(E)=0.229 E(BOND)=54.305 E(ANGL)=55.095 | | E(DIHE)=10.416 E(IMPR)=33.644 E(VDW )=27.709 E(ELEC)=55.106 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=7.057 | | 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 743442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6520.839 E(kin)=6622.772 temperature=379.150 | | Etotal =-13143.611 grad(E)=30.299 E(BOND)=2143.488 E(ANGL)=1775.713 | | E(DIHE)=2851.142 E(IMPR)=324.206 E(VDW )=623.828 E(ELEC)=-20973.700 | | E(HARM)=0.000 E(CDIH)=14.910 E(NCS )=0.000 E(NOE )=96.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6514.237 E(kin)=6560.703 temperature=375.597 | | Etotal =-13074.939 grad(E)=30.480 E(BOND)=2247.539 E(ANGL)=1804.077 | | E(DIHE)=2861.500 E(IMPR)=313.681 E(VDW )=627.337 E(ELEC)=-21033.030 | | E(HARM)=0.000 E(CDIH)=13.177 E(NCS )=0.000 E(NOE )=90.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.939 E(kin)=40.752 temperature=2.333 | | Etotal =40.194 grad(E)=0.151 E(BOND)=53.614 E(ANGL)=31.155 | | E(DIHE)=7.227 E(IMPR)=14.655 E(VDW )=21.018 E(ELEC)=48.312 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=8.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6422.811 E(kin)=6583.976 temperature=376.929 | | Etotal =-13006.786 grad(E)=30.589 E(BOND)=2253.949 E(ANGL)=1824.495 | | E(DIHE)=2857.373 E(IMPR)=329.092 E(VDW )=583.973 E(ELEC)=-20960.029 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=91.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.786 E(kin)=58.587 temperature=3.354 | | Etotal =103.567 grad(E)=0.222 E(BOND)=54.340 E(ANGL)=49.193 | | E(DIHE)=9.869 E(IMPR)=30.180 E(VDW )=49.852 E(ELEC)=89.524 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=7.662 | | 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 745531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6709.342 E(kin)=6534.167 temperature=374.078 | | Etotal =-13243.509 grad(E)=30.551 E(BOND)=2167.269 E(ANGL)=1820.052 | | E(DIHE)=2837.254 E(IMPR)=293.107 E(VDW )=611.943 E(ELEC)=-21094.159 | | E(HARM)=0.000 E(CDIH)=16.193 E(NCS )=0.000 E(NOE )=104.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6596.145 E(kin)=6572.525 temperature=376.274 | | Etotal =-13168.670 grad(E)=30.427 E(BOND)=2241.315 E(ANGL)=1798.384 | | E(DIHE)=2844.251 E(IMPR)=311.797 E(VDW )=605.859 E(ELEC)=-21075.093 | | E(HARM)=0.000 E(CDIH)=12.089 E(NCS )=0.000 E(NOE )=92.729 | | 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)=53.062 E(kin)=42.731 temperature=2.446 | | Etotal =73.226 grad(E)=0.265 E(BOND)=53.094 E(ANGL)=30.739 | | E(DIHE)=6.087 E(IMPR)=11.616 E(VDW )=20.777 E(ELEC)=50.412 | | E(HARM)=0.000 E(CDIH)=3.497 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6480.589 E(kin)=6580.159 temperature=376.711 | | Etotal =-13060.748 grad(E)=30.535 E(BOND)=2249.738 E(ANGL)=1815.792 | | E(DIHE)=2852.999 E(IMPR)=323.327 E(VDW )=591.268 E(ELEC)=-20998.384 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=91.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.322 E(kin)=54.093 temperature=3.097 | | Etotal =121.498 grad(E)=0.249 E(BOND)=54.256 E(ANGL)=45.605 | | E(DIHE)=10.749 E(IMPR)=26.808 E(VDW )=43.671 E(ELEC)=95.563 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=8.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6774.972 E(kin)=6601.823 temperature=377.951 | | Etotal =-13376.795 grad(E)=30.493 E(BOND)=2175.737 E(ANGL)=1808.785 | | E(DIHE)=2837.124 E(IMPR)=312.819 E(VDW )=834.475 E(ELEC)=-21468.829 | | E(HARM)=0.000 E(CDIH)=22.343 E(NCS )=0.000 E(NOE )=100.752 | | 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)=-6734.488 E(kin)=6560.939 temperature=375.610 | | Etotal =-13295.427 grad(E)=30.246 E(BOND)=2232.191 E(ANGL)=1774.295 | | E(DIHE)=2846.431 E(IMPR)=323.348 E(VDW )=692.201 E(ELEC)=-21274.083 | | E(HARM)=0.000 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=95.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.029 E(kin)=43.308 temperature=2.479 | | Etotal =51.126 grad(E)=0.284 E(BOND)=56.953 E(ANGL)=29.989 | | E(DIHE)=5.340 E(IMPR)=12.803 E(VDW )=52.673 E(ELEC)=88.420 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=10.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6544.064 E(kin)=6575.354 temperature=376.436 | | Etotal =-13119.418 grad(E)=30.463 E(BOND)=2245.351 E(ANGL)=1805.417 | | E(DIHE)=2851.357 E(IMPR)=323.332 E(VDW )=616.501 E(ELEC)=-21067.309 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=92.869 | | 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)=166.858 E(kin)=52.275 temperature=2.993 | | Etotal =148.497 grad(E)=0.287 E(BOND)=55.465 E(ANGL)=45.908 | | E(DIHE)=10.093 E(IMPR)=24.083 E(VDW )=63.515 E(ELEC)=151.841 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=8.817 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.01605 0.01573 0.02151 ang. mom. [amu A/ps] : 404176.83861 193599.51870-179066.26205 kin. ener. [Kcal/mol] : 0.33890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7006.134 E(kin)=6233.587 temperature=356.870 | | Etotal =-13239.721 grad(E)=30.433 E(BOND)=2139.873 E(ANGL)=1856.595 | | E(DIHE)=2837.124 E(IMPR)=437.947 E(VDW )=834.475 E(ELEC)=-21468.829 | | E(HARM)=0.000 E(CDIH)=22.343 E(NCS )=0.000 E(NOE )=100.752 | | 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 750420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7590.696 E(kin)=6121.105 temperature=350.430 | | Etotal =-13711.801 grad(E)=29.292 E(BOND)=2119.197 E(ANGL)=1683.084 | | E(DIHE)=2858.777 E(IMPR)=307.020 E(VDW )=771.300 E(ELEC)=-21564.472 | | E(HARM)=0.000 E(CDIH)=19.857 E(NCS )=0.000 E(NOE )=93.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7384.579 E(kin)=6182.164 temperature=353.926 | | Etotal =-13566.742 grad(E)=29.657 E(BOND)=2165.771 E(ANGL)=1711.623 | | E(DIHE)=2850.471 E(IMPR)=337.747 E(VDW )=762.148 E(ELEC)=-21501.046 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=90.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.006 E(kin)=49.873 temperature=2.855 | | Etotal =144.044 grad(E)=0.338 E(BOND)=45.207 E(ANGL)=38.444 | | E(DIHE)=7.296 E(IMPR)=35.457 E(VDW )=56.931 E(ELEC)=49.663 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=6.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7702.184 E(kin)=6105.788 temperature=349.553 | | Etotal =-13807.973 grad(E)=29.340 E(BOND)=2097.656 E(ANGL)=1664.407 | | E(DIHE)=2828.304 E(IMPR)=297.659 E(VDW )=741.831 E(ELEC)=-21542.983 | | E(HARM)=0.000 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=93.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7653.604 E(kin)=6127.167 temperature=350.777 | | Etotal =-13780.771 grad(E)=29.372 E(BOND)=2139.850 E(ANGL)=1672.174 | | E(DIHE)=2838.538 E(IMPR)=307.036 E(VDW )=698.303 E(ELEC)=-21548.264 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=97.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.525 E(kin)=36.647 temperature=2.098 | | Etotal =49.862 grad(E)=0.162 E(BOND)=44.428 E(ANGL)=33.817 | | E(DIHE)=8.870 E(IMPR)=15.114 E(VDW )=32.044 E(ELEC)=41.294 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7519.092 E(kin)=6154.665 temperature=352.351 | | Etotal =-13673.757 grad(E)=29.514 E(BOND)=2152.810 E(ANGL)=1691.899 | | E(DIHE)=2844.504 E(IMPR)=322.392 E(VDW )=730.226 E(ELEC)=-21524.655 | | E(HARM)=0.000 E(CDIH)=15.042 E(NCS )=0.000 E(NOE )=94.025 | | 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)=184.537 E(kin)=51.685 temperature=2.959 | | Etotal =151.887 grad(E)=0.301 E(BOND)=46.655 E(ANGL)=41.229 | | E(DIHE)=10.077 E(IMPR)=31.283 E(VDW )=56.152 E(ELEC)=51.412 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=7.023 | | 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 750971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7716.500 E(kin)=6146.245 temperature=351.869 | | Etotal =-13862.745 grad(E)=29.276 E(BOND)=2110.152 E(ANGL)=1680.153 | | E(DIHE)=2848.483 E(IMPR)=291.463 E(VDW )=745.899 E(ELEC)=-21639.103 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=91.291 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7701.005 E(kin)=6116.422 temperature=350.162 | | Etotal =-13817.427 grad(E)=29.291 E(BOND)=2129.547 E(ANGL)=1663.118 | | E(DIHE)=2843.614 E(IMPR)=298.990 E(VDW )=781.924 E(ELEC)=-21638.050 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=91.983 | | 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)=15.632 E(kin)=33.946 temperature=1.943 | | Etotal =35.680 grad(E)=0.159 E(BOND)=43.155 E(ANGL)=24.868 | | E(DIHE)=9.072 E(IMPR)=9.615 E(VDW )=32.163 E(ELEC)=57.459 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=6.323 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7579.729 E(kin)=6141.918 temperature=351.622 | | Etotal =-13721.647 grad(E)=29.440 E(BOND)=2145.056 E(ANGL)=1682.305 | | E(DIHE)=2844.208 E(IMPR)=314.591 E(VDW )=747.458 E(ELEC)=-21562.453 | | E(HARM)=0.000 E(CDIH)=13.844 E(NCS )=0.000 E(NOE )=93.344 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.603 E(kin)=49.900 temperature=2.857 | | Etotal =142.797 grad(E)=0.283 E(BOND)=46.821 E(ANGL)=39.031 | | E(DIHE)=9.763 E(IMPR)=28.371 E(VDW )=55.143 E(ELEC)=75.631 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=6.866 | | 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 751636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7676.889 E(kin)=6146.678 temperature=351.894 | | Etotal =-13823.567 grad(E)=29.241 E(BOND)=2073.327 E(ANGL)=1667.010 | | E(DIHE)=2850.536 E(IMPR)=319.731 E(VDW )=792.507 E(ELEC)=-21640.850 | | E(HARM)=0.000 E(CDIH)=19.581 E(NCS )=0.000 E(NOE )=94.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7740.782 E(kin)=6108.735 temperature=349.722 | | Etotal =-13849.517 grad(E)=29.194 E(BOND)=2120.735 E(ANGL)=1671.082 | | E(DIHE)=2842.075 E(IMPR)=305.531 E(VDW )=759.660 E(ELEC)=-21657.205 | | E(HARM)=0.000 E(CDIH)=13.809 E(NCS )=0.000 E(NOE )=94.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.875 E(kin)=34.450 temperature=1.972 | | Etotal =54.444 grad(E)=0.139 E(BOND)=34.202 E(ANGL)=26.021 | | E(DIHE)=6.604 E(IMPR)=12.662 E(VDW )=24.139 E(ELEC)=38.789 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=4.379 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7619.993 E(kin)=6133.622 temperature=351.147 | | Etotal =-13753.614 grad(E)=29.378 E(BOND)=2138.976 E(ANGL)=1679.500 | | E(DIHE)=2843.675 E(IMPR)=312.326 E(VDW )=750.509 E(ELEC)=-21586.141 | | E(HARM)=0.000 E(CDIH)=13.835 E(NCS )=0.000 E(NOE )=93.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.987 E(kin)=48.690 temperature=2.787 | | Etotal =138.203 grad(E)=0.276 E(BOND)=45.249 E(ANGL)=36.544 | | E(DIHE)=9.124 E(IMPR)=25.674 E(VDW )=49.539 E(ELEC)=79.684 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.02898 -0.03952 0.00969 ang. mom. [amu A/ps] :-253511.93066 -31359.33502 -16126.00729 kin. ener. [Kcal/mol] : 0.87384 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7970.934 E(kin)=5711.115 temperature=326.958 | | Etotal =-13682.049 grad(E)=29.284 E(BOND)=2038.820 E(ANGL)=1715.143 | | E(DIHE)=2850.536 E(IMPR)=447.623 E(VDW )=792.507 E(ELEC)=-21640.850 | | E(HARM)=0.000 E(CDIH)=19.581 E(NCS )=0.000 E(NOE )=94.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8616.963 E(kin)=5745.318 temperature=328.916 | | Etotal =-14362.281 grad(E)=28.043 E(BOND)=2021.625 E(ANGL)=1516.415 | | E(DIHE)=2859.493 E(IMPR)=278.472 E(VDW )=719.493 E(ELEC)=-21858.769 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=95.502 | | 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)=-8345.216 E(kin)=5756.803 temperature=329.574 | | Etotal =-14102.019 grad(E)=28.427 E(BOND)=2040.463 E(ANGL)=1619.293 | | E(DIHE)=2857.073 E(IMPR)=302.761 E(VDW )=723.038 E(ELEC)=-21752.725 | | E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=97.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.358 E(kin)=53.150 temperature=3.043 | | Etotal =144.669 grad(E)=0.250 E(BOND)=35.446 E(ANGL)=37.165 | | E(DIHE)=4.824 E(IMPR)=30.379 E(VDW )=23.800 E(ELEC)=75.306 | | E(HARM)=0.000 E(CDIH)=3.764 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 753696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8660.428 E(kin)=5745.587 temperature=328.932 | | Etotal =-14406.014 grad(E)=28.043 E(BOND)=1969.354 E(ANGL)=1543.039 | | E(DIHE)=2859.823 E(IMPR)=300.733 E(VDW )=808.608 E(ELEC)=-21985.323 | | E(HARM)=0.000 E(CDIH)=11.818 E(NCS )=0.000 E(NOE )=85.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8661.534 E(kin)=5681.338 temperature=325.254 | | Etotal =-14342.872 grad(E)=28.106 E(BOND)=2014.516 E(ANGL)=1545.613 | | E(DIHE)=2859.431 E(IMPR)=301.950 E(VDW )=740.480 E(ELEC)=-21905.292 | | E(HARM)=0.000 E(CDIH)=10.616 E(NCS )=0.000 E(NOE )=89.815 | | 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)=14.816 E(kin)=33.591 temperature=1.923 | | Etotal =33.016 grad(E)=0.189 E(BOND)=25.448 E(ANGL)=24.384 | | E(DIHE)=7.997 E(IMPR)=13.304 E(VDW )=39.011 E(ELEC)=43.764 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=5.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8503.375 E(kin)=5719.071 temperature=327.414 | | Etotal =-14222.446 grad(E)=28.267 E(BOND)=2027.489 E(ANGL)=1582.453 | | E(DIHE)=2858.252 E(IMPR)=302.356 E(VDW )=731.759 E(ELEC)=-21829.009 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=93.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.130 E(kin)=58.313 temperature=3.338 | | Etotal =159.725 grad(E)=0.273 E(BOND)=33.471 E(ANGL)=48.426 | | E(DIHE)=6.708 E(IMPR)=23.455 E(VDW )=33.470 E(ELEC)=98.042 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8765.828 E(kin)=5683.574 temperature=325.382 | | Etotal =-14449.402 grad(E)=27.981 E(BOND)=1990.169 E(ANGL)=1544.444 | | E(DIHE)=2873.236 E(IMPR)=273.579 E(VDW )=878.239 E(ELEC)=-22101.098 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=82.780 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8735.947 E(kin)=5689.020 temperature=325.693 | | Etotal =-14424.966 grad(E)=28.034 E(BOND)=2007.874 E(ANGL)=1540.119 | | E(DIHE)=2869.704 E(IMPR)=283.705 E(VDW )=788.791 E(ELEC)=-22017.609 | | E(HARM)=0.000 E(CDIH)=11.402 E(NCS )=0.000 E(NOE )=91.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.529 E(kin)=37.561 temperature=2.150 | | Etotal =37.349 grad(E)=0.211 E(BOND)=27.725 E(ANGL)=30.203 | | E(DIHE)=6.948 E(IMPR)=12.341 E(VDW )=51.059 E(ELEC)=39.185 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8580.899 E(kin)=5709.054 temperature=326.840 | | Etotal =-14289.953 grad(E)=28.189 E(BOND)=2020.951 E(ANGL)=1568.342 | | E(DIHE)=2862.069 E(IMPR)=296.139 E(VDW )=750.770 E(ELEC)=-21891.876 | | E(HARM)=0.000 E(CDIH)=10.890 E(NCS )=0.000 E(NOE )=92.763 | | 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 150 steps ----------------------- | E(kin)+E(total)=194.632 E(kin)=54.202 temperature=3.103 | | Etotal =163.056 grad(E)=0.277 E(BOND)=32.994 E(ANGL)=47.600 | | E(DIHE)=8.674 E(IMPR)=22.244 E(VDW )=48.359 E(ELEC)=121.756 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=6.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8751.517 E(kin)=5663.302 temperature=324.221 | | Etotal =-14414.819 grad(E)=28.108 E(BOND)=2037.304 E(ANGL)=1588.371 | | E(DIHE)=2844.619 E(IMPR)=278.156 E(VDW )=832.297 E(ELEC)=-22111.572 | | E(HARM)=0.000 E(CDIH)=15.528 E(NCS )=0.000 E(NOE )=100.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8780.797 E(kin)=5674.890 temperature=324.884 | | Etotal =-14455.687 grad(E)=28.015 E(BOND)=2008.122 E(ANGL)=1539.295 | | E(DIHE)=2858.591 E(IMPR)=295.114 E(VDW )=825.194 E(ELEC)=-22086.295 | | E(HARM)=0.000 E(CDIH)=11.149 E(NCS )=0.000 E(NOE )=93.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.276 E(kin)=27.066 temperature=1.550 | | Etotal =34.174 grad(E)=0.118 E(BOND)=22.491 E(ANGL)=27.804 | | E(DIHE)=9.826 E(IMPR)=10.657 E(VDW )=32.595 E(ELEC)=28.354 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=6.634 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8630.873 E(kin)=5700.513 temperature=326.351 | | Etotal =-14331.386 grad(E)=28.146 E(BOND)=2017.744 E(ANGL)=1561.080 | | E(DIHE)=2861.200 E(IMPR)=295.883 E(VDW )=769.376 E(ELEC)=-21940.480 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=92.858 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.810 E(kin)=51.043 temperature=2.922 | | Etotal =159.319 grad(E)=0.258 E(BOND)=31.206 E(ANGL)=45.285 | | E(DIHE)=9.101 E(IMPR)=19.993 E(VDW )=55.300 E(ELEC)=135.671 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=6.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.00291 -0.01680 0.01867 ang. mom. [amu A/ps] : -6760.90127 49710.18420 351565.40049 kin. ener. [Kcal/mol] : 0.22379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9073.725 E(kin)=5218.017 temperature=298.729 | | Etotal =-14291.742 grad(E)=28.206 E(BOND)=2005.949 E(ANGL)=1633.734 | | E(DIHE)=2844.619 E(IMPR)=387.225 E(VDW )=832.297 E(ELEC)=-22111.572 | | E(HARM)=0.000 E(CDIH)=15.528 E(NCS )=0.000 E(NOE )=100.478 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9544.302 E(kin)=5207.125 temperature=298.105 | | Etotal =-14751.428 grad(E)=27.205 E(BOND)=1922.153 E(ANGL)=1477.981 | | E(DIHE)=2865.236 E(IMPR)=270.165 E(VDW )=796.618 E(ELEC)=-22176.433 | | E(HARM)=0.000 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=83.819 | | 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)=-9365.230 E(kin)=5296.649 temperature=303.230 | | Etotal =-14661.879 grad(E)=27.398 E(BOND)=1955.641 E(ANGL)=1471.891 | | E(DIHE)=2859.819 E(IMPR)=290.921 E(VDW )=773.899 E(ELEC)=-22118.001 | | E(HARM)=0.000 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=91.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.340 E(kin)=47.731 temperature=2.733 | | Etotal =140.286 grad(E)=0.316 E(BOND)=26.322 E(ANGL)=39.802 | | E(DIHE)=4.918 E(IMPR)=23.667 E(VDW )=40.737 E(ELEC)=40.007 | | E(HARM)=0.000 E(CDIH)=3.586 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 760464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9653.782 E(kin)=5264.265 temperature=301.376 | | Etotal =-14918.047 grad(E)=26.961 E(BOND)=1904.199 E(ANGL)=1433.640 | | E(DIHE)=2854.326 E(IMPR)=259.337 E(VDW )=791.779 E(ELEC)=-22271.091 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=99.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9590.620 E(kin)=5255.122 temperature=300.853 | | Etotal =-14845.742 grad(E)=27.114 E(BOND)=1937.578 E(ANGL)=1444.723 | | E(DIHE)=2863.786 E(IMPR)=275.641 E(VDW )=833.556 E(ELEC)=-22305.690 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=93.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.653 E(kin)=29.294 temperature=1.677 | | Etotal =56.552 grad(E)=0.155 E(BOND)=24.289 E(ANGL)=30.881 | | E(DIHE)=8.619 E(IMPR)=10.347 E(VDW )=29.783 E(ELEC)=70.957 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=4.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9477.925 E(kin)=5275.885 temperature=302.042 | | Etotal =-14753.811 grad(E)=27.256 E(BOND)=1946.609 E(ANGL)=1458.307 | | E(DIHE)=2861.802 E(IMPR)=283.281 E(VDW )=803.727 E(ELEC)=-22211.845 | | E(HARM)=0.000 E(CDIH)=11.606 E(NCS )=0.000 E(NOE )=92.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.029 E(kin)=44.714 temperature=2.560 | | Etotal =141.034 grad(E)=0.286 E(BOND)=26.888 E(ANGL)=38.124 | | E(DIHE)=7.292 E(IMPR)=19.798 E(VDW )=46.509 E(ELEC)=110.111 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=5.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9735.521 E(kin)=5268.344 temperature=301.610 | | Etotal =-15003.865 grad(E)=26.631 E(BOND)=1891.766 E(ANGL)=1426.541 | | E(DIHE)=2877.685 E(IMPR)=286.528 E(VDW )=872.784 E(ELEC)=-22467.883 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=98.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9697.257 E(kin)=5249.878 temperature=300.553 | | Etotal =-14947.135 grad(E)=26.980 E(BOND)=1920.957 E(ANGL)=1435.251 | | E(DIHE)=2856.614 E(IMPR)=276.791 E(VDW )=816.547 E(ELEC)=-22364.552 | | E(HARM)=0.000 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=99.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.216 E(kin)=33.958 temperature=1.944 | | Etotal =38.934 grad(E)=0.186 E(BOND)=20.680 E(ANGL)=29.266 | | E(DIHE)=8.192 E(IMPR)=14.674 E(VDW )=39.280 E(ELEC)=73.251 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=8.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9551.036 E(kin)=5267.216 temperature=301.545 | | Etotal =-14818.252 grad(E)=27.164 E(BOND)=1938.058 E(ANGL)=1450.622 | | E(DIHE)=2860.073 E(IMPR)=281.118 E(VDW )=808.001 E(ELEC)=-22262.748 | | E(HARM)=0.000 E(CDIH)=11.496 E(NCS )=0.000 E(NOE )=95.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.129 E(kin)=43.215 temperature=2.474 | | Etotal =148.564 grad(E)=0.288 E(BOND)=27.763 E(ANGL)=37.049 | | E(DIHE)=7.988 E(IMPR)=18.505 E(VDW )=44.641 E(ELEC)=122.693 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=7.365 | | 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 765023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9808.579 E(kin)=5296.819 temperature=303.240 | | Etotal =-15105.398 grad(E)=26.814 E(BOND)=1934.297 E(ANGL)=1391.507 | | E(DIHE)=2840.279 E(IMPR)=265.640 E(VDW )=1006.218 E(ELEC)=-22640.064 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=88.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9776.778 E(kin)=5250.921 temperature=300.612 | | Etotal =-15027.699 grad(E)=26.858 E(BOND)=1918.914 E(ANGL)=1442.965 | | E(DIHE)=2848.662 E(IMPR)=276.253 E(VDW )=930.474 E(ELEC)=-22548.968 | | E(HARM)=0.000 E(CDIH)=10.005 E(NCS )=0.000 E(NOE )=93.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.149 E(kin)=35.145 temperature=2.012 | | Etotal =46.167 grad(E)=0.195 E(BOND)=17.938 E(ANGL)=22.359 | | E(DIHE)=12.190 E(IMPR)=11.207 E(VDW )=77.188 E(ELEC)=93.622 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9607.471 E(kin)=5263.143 temperature=301.312 | | Etotal =-14870.614 grad(E)=27.088 E(BOND)=1933.272 E(ANGL)=1448.708 | | E(DIHE)=2857.220 E(IMPR)=279.901 E(VDW )=838.619 E(ELEC)=-22334.303 | | E(HARM)=0.000 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=94.845 | | 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)=176.871 E(kin)=41.943 temperature=2.401 | | Etotal =159.096 grad(E)=0.299 E(BOND)=26.967 E(ANGL)=34.138 | | E(DIHE)=10.460 E(IMPR)=17.108 E(VDW )=76.136 E(ELEC)=169.829 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=7.030 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00035 -0.01904 0.02250 ang. mom. [amu A/ps] : -94341.43700 45954.85315 -57283.17271 kin. ener. [Kcal/mol] : 0.30424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10269.293 E(kin)=4735.365 temperature=271.097 | | Etotal =-15004.658 grad(E)=27.023 E(BOND)=1905.490 E(ANGL)=1435.665 | | E(DIHE)=2840.279 E(IMPR)=351.029 E(VDW )=1006.218 E(ELEC)=-22640.064 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=88.265 | | 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 766856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10631.656 E(kin)=4817.512 temperature=275.800 | | Etotal =-15449.167 grad(E)=26.201 E(BOND)=1856.703 E(ANGL)=1314.835 | | E(DIHE)=2862.312 E(IMPR)=261.781 E(VDW )=953.286 E(ELEC)=-22810.664 | | E(HARM)=0.000 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=100.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10525.930 E(kin)=4848.900 temperature=277.597 | | Etotal =-15374.829 grad(E)=26.269 E(BOND)=1846.695 E(ANGL)=1337.434 | | E(DIHE)=2847.892 E(IMPR)=270.784 E(VDW )=978.160 E(ELEC)=-22756.236 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=90.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.762 E(kin)=45.829 temperature=2.624 | | Etotal =103.989 grad(E)=0.239 E(BOND)=28.451 E(ANGL)=32.383 | | E(DIHE)=7.887 E(IMPR)=17.432 E(VDW )=19.763 E(ELEC)=46.694 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=3.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10711.651 E(kin)=4770.865 temperature=273.130 | | Etotal =-15482.516 grad(E)=26.283 E(BOND)=1873.507 E(ANGL)=1324.144 | | E(DIHE)=2859.354 E(IMPR)=266.660 E(VDW )=935.182 E(ELEC)=-22844.529 | | E(HARM)=0.000 E(CDIH)=14.938 E(NCS )=0.000 E(NOE )=88.227 | | 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)=-10673.376 E(kin)=4812.938 temperature=275.538 | | Etotal =-15486.314 grad(E)=26.051 E(BOND)=1833.160 E(ANGL)=1297.480 | | E(DIHE)=2852.098 E(IMPR)=266.759 E(VDW )=968.193 E(ELEC)=-22815.939 | | E(HARM)=0.000 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=101.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.543 E(kin)=25.766 temperature=1.475 | | Etotal =35.362 grad(E)=0.134 E(BOND)=28.989 E(ANGL)=28.258 | | E(DIHE)=7.846 E(IMPR)=8.135 E(VDW )=20.578 E(ELEC)=18.335 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=5.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10599.653 E(kin)=4830.919 temperature=276.568 | | Etotal =-15430.572 grad(E)=26.160 E(BOND)=1839.927 E(ANGL)=1317.457 | | E(DIHE)=2849.995 E(IMPR)=268.772 E(VDW )=973.176 E(ELEC)=-22786.087 | | E(HARM)=0.000 E(CDIH)=10.361 E(NCS )=0.000 E(NOE )=95.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.304 E(kin)=41.296 temperature=2.364 | | Etotal =95.600 grad(E)=0.222 E(BOND)=29.508 E(ANGL)=36.368 | | E(DIHE)=8.143 E(IMPR)=13.751 E(VDW )=20.781 E(ELEC)=46.361 | | E(HARM)=0.000 E(CDIH)=2.675 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 767787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10795.567 E(kin)=4877.570 temperature=279.238 | | Etotal =-15673.137 grad(E)=25.459 E(BOND)=1802.539 E(ANGL)=1244.640 | | E(DIHE)=2872.002 E(IMPR)=235.836 E(VDW )=987.096 E(ELEC)=-22916.091 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=90.619 | | 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)=-10777.390 E(kin)=4815.000 temperature=275.656 | | Etotal =-15592.389 grad(E)=25.891 E(BOND)=1812.994 E(ANGL)=1294.998 | | E(DIHE)=2860.034 E(IMPR)=265.804 E(VDW )=952.658 E(ELEC)=-22881.333 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=89.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.770 E(kin)=36.806 temperature=2.107 | | Etotal =45.019 grad(E)=0.286 E(BOND)=24.797 E(ANGL)=21.676 | | E(DIHE)=7.089 E(IMPR)=11.711 E(VDW )=24.204 E(ELEC)=35.449 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=6.029 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10658.898 E(kin)=4825.612 temperature=276.264 | | Etotal =-15484.511 grad(E)=26.070 E(BOND)=1830.950 E(ANGL)=1309.971 | | E(DIHE)=2853.341 E(IMPR)=267.782 E(VDW )=966.337 E(ELEC)=-22817.836 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=93.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.137 E(kin)=40.556 temperature=2.322 | | Etotal =112.193 grad(E)=0.276 E(BOND)=30.768 E(ANGL)=33.919 | | E(DIHE)=9.129 E(IMPR)=13.180 E(VDW )=24.015 E(ELEC)=62.191 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=7.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10896.006 E(kin)=4778.214 temperature=273.550 | | Etotal =-15674.220 grad(E)=25.435 E(BOND)=1794.806 E(ANGL)=1254.900 | | E(DIHE)=2851.599 E(IMPR)=268.998 E(VDW )=990.529 E(ELEC)=-22953.954 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=104.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10863.208 E(kin)=4813.576 temperature=275.575 | | Etotal =-15676.784 grad(E)=25.766 E(BOND)=1794.625 E(ANGL)=1273.041 | | E(DIHE)=2856.792 E(IMPR)=260.873 E(VDW )=974.499 E(ELEC)=-22944.504 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=95.926 | | 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)=33.288 E(kin)=26.154 temperature=1.497 | | Etotal =36.659 grad(E)=0.235 E(BOND)=18.437 E(ANGL)=16.747 | | E(DIHE)=6.656 E(IMPR)=10.871 E(VDW )=22.386 E(ELEC)=42.246 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=3.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10709.976 E(kin)=4822.603 temperature=276.092 | | Etotal =-15532.579 grad(E)=25.994 E(BOND)=1821.868 E(ANGL)=1300.738 | | E(DIHE)=2854.204 E(IMPR)=266.055 E(VDW )=968.377 E(ELEC)=-22849.503 | | E(HARM)=0.000 E(CDIH)=11.426 E(NCS )=0.000 E(NOE )=94.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.241 E(kin)=37.839 temperature=2.166 | | Etotal =129.260 grad(E)=0.297 E(BOND)=32.286 E(ANGL)=34.477 | | E(DIHE)=8.707 E(IMPR)=12.992 E(VDW )=23.881 E(ELEC)=79.721 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=6.780 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.02468 0.02832 -0.01288 ang. mom. [amu A/ps] : 132039.29662 53441.69471 76806.65867 kin. ener. [Kcal/mol] : 0.55228 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11100.544 E(kin)=4471.491 temperature=255.990 | | Etotal =-15572.034 grad(E)=25.825 E(BOND)=1768.304 E(ANGL)=1295.905 | | E(DIHE)=2851.599 E(IMPR)=356.681 E(VDW )=990.529 E(ELEC)=-22953.954 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=104.765 | | 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 768337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11680.945 E(kin)=4386.053 temperature=251.099 | | Etotal =-16066.999 grad(E)=24.587 E(BOND)=1729.809 E(ANGL)=1180.335 | | E(DIHE)=2881.315 E(IMPR)=256.305 E(VDW )=1034.519 E(ELEC)=-23254.160 | | E(HARM)=0.000 E(CDIH)=14.131 E(NCS )=0.000 E(NOE )=90.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11479.265 E(kin)=4435.677 temperature=253.940 | | Etotal =-15914.942 grad(E)=25.067 E(BOND)=1740.353 E(ANGL)=1207.736 | | E(DIHE)=2866.010 E(IMPR)=260.911 E(VDW )=979.305 E(ELEC)=-23074.340 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=92.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.458 E(kin)=43.563 temperature=2.494 | | Etotal =131.329 grad(E)=0.310 E(BOND)=32.176 E(ANGL)=33.475 | | E(DIHE)=6.034 E(IMPR)=19.734 E(VDW )=26.604 E(ELEC)=71.118 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=3.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11814.918 E(kin)=4381.606 temperature=250.845 | | Etotal =-16196.524 grad(E)=24.497 E(BOND)=1747.848 E(ANGL)=1205.286 | | E(DIHE)=2845.789 E(IMPR)=246.896 E(VDW )=1078.573 E(ELEC)=-23410.166 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=81.980 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11738.728 E(kin)=4383.197 temperature=250.936 | | Etotal =-16121.925 grad(E)=24.717 E(BOND)=1717.847 E(ANGL)=1185.832 | | E(DIHE)=2865.006 E(IMPR)=254.602 E(VDW )=1069.569 E(ELEC)=-23318.770 | | E(HARM)=0.000 E(CDIH)=11.808 E(NCS )=0.000 E(NOE )=92.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.576 E(kin)=23.175 temperature=1.327 | | Etotal =44.690 grad(E)=0.127 E(BOND)=25.225 E(ANGL)=15.660 | | E(DIHE)=9.286 E(IMPR)=10.738 E(VDW )=29.471 E(ELEC)=42.662 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.208 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11608.997 E(kin)=4409.437 temperature=252.438 | | Etotal =-16018.433 grad(E)=24.892 E(BOND)=1729.100 E(ANGL)=1196.784 | | E(DIHE)=2865.508 E(IMPR)=257.756 E(VDW )=1024.437 E(ELEC)=-23196.555 | | E(HARM)=0.000 E(CDIH)=12.013 E(NCS )=0.000 E(NOE )=92.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.539 E(kin)=43.657 temperature=2.499 | | Etotal =142.593 grad(E)=0.295 E(BOND)=31.023 E(ANGL)=28.334 | | E(DIHE)=7.847 E(IMPR)=16.196 E(VDW )=53.151 E(ELEC)=135.556 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=4.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11935.733 E(kin)=4384.675 temperature=251.020 | | Etotal =-16320.409 grad(E)=24.210 E(BOND)=1715.066 E(ANGL)=1177.245 | | E(DIHE)=2841.088 E(IMPR)=218.124 E(VDW )=1012.542 E(ELEC)=-23396.034 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=103.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11847.747 E(kin)=4381.617 temperature=250.845 | | Etotal =-16229.363 grad(E)=24.566 E(BOND)=1715.911 E(ANGL)=1164.218 | | E(DIHE)=2846.976 E(IMPR)=254.668 E(VDW )=1058.960 E(ELEC)=-23376.713 | | E(HARM)=0.000 E(CDIH)=9.675 E(NCS )=0.000 E(NOE )=96.942 | | 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)=35.632 E(kin)=20.445 temperature=1.170 | | Etotal =48.274 grad(E)=0.119 E(BOND)=20.431 E(ANGL)=17.863 | | E(DIHE)=6.403 E(IMPR)=12.143 E(VDW )=17.256 E(ELEC)=35.916 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=9.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11688.580 E(kin)=4400.163 temperature=251.907 | | Etotal =-16088.743 grad(E)=24.784 E(BOND)=1724.704 E(ANGL)=1185.928 | | E(DIHE)=2859.331 E(IMPR)=256.727 E(VDW )=1035.945 E(ELEC)=-23256.608 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=93.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.672 E(kin)=39.774 temperature=2.277 | | Etotal =155.624 grad(E)=0.294 E(BOND)=28.626 E(ANGL)=29.619 | | E(DIHE)=11.447 E(IMPR)=15.038 E(VDW )=47.408 E(ELEC)=141.042 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=7.000 | | 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 769542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11966.301 E(kin)=4372.764 temperature=250.338 | | Etotal =-16339.065 grad(E)=24.430 E(BOND)=1716.016 E(ANGL)=1143.542 | | E(DIHE)=2853.329 E(IMPR)=245.123 E(VDW )=1033.713 E(ELEC)=-23432.625 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=95.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11926.101 E(kin)=4371.125 temperature=250.245 | | Etotal =-16297.226 grad(E)=24.436 E(BOND)=1701.376 E(ANGL)=1169.457 | | E(DIHE)=2850.245 E(IMPR)=247.966 E(VDW )=1056.169 E(ELEC)=-23427.882 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=93.297 | | 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)=16.138 E(kin)=21.638 temperature=1.239 | | Etotal =29.120 grad(E)=0.110 E(BOND)=27.406 E(ANGL)=19.244 | | E(DIHE)=7.109 E(IMPR)=10.009 E(VDW )=32.022 E(ELEC)=48.711 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=6.030 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11747.960 E(kin)=4392.904 temperature=251.491 | | Etotal =-16140.864 grad(E)=24.697 E(BOND)=1718.872 E(ANGL)=1181.810 | | E(DIHE)=2857.059 E(IMPR)=254.536 E(VDW )=1041.001 E(ELEC)=-23299.426 | | E(HARM)=0.000 E(CDIH)=11.462 E(NCS )=0.000 E(NOE )=93.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.318 E(kin)=38.231 temperature=2.189 | | Etotal =162.868 grad(E)=0.301 E(BOND)=30.073 E(ANGL)=28.309 | | E(DIHE)=11.242 E(IMPR)=14.458 E(VDW )=44.929 E(ELEC)=144.959 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=6.778 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.03068 -0.00755 -0.02190 ang. mom. [amu A/ps] : 3509.12159 7119.35831 91707.39919 kin. ener. [Kcal/mol] : 0.51738 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12420.705 E(kin)=3825.834 temperature=219.027 | | Etotal =-16246.539 grad(E)=24.956 E(BOND)=1690.752 E(ANGL)=1181.824 | | E(DIHE)=2853.329 E(IMPR)=324.630 E(VDW )=1033.713 E(ELEC)=-23432.625 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=95.200 | | 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 770881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12814.515 E(kin)=3944.573 temperature=225.825 | | Etotal =-16759.088 grad(E)=23.897 E(BOND)=1638.065 E(ANGL)=1113.859 | | E(DIHE)=2844.887 E(IMPR)=233.402 E(VDW )=1084.157 E(ELEC)=-23786.982 | | E(HARM)=0.000 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=103.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12620.130 E(kin)=3980.348 temperature=227.873 | | Etotal =-16600.478 grad(E)=24.089 E(BOND)=1629.639 E(ANGL)=1109.971 | | E(DIHE)=2847.184 E(IMPR)=242.611 E(VDW )=1061.561 E(ELEC)=-23601.839 | | E(HARM)=0.000 E(CDIH)=11.854 E(NCS )=0.000 E(NOE )=98.542 | | 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)=133.472 E(kin)=41.236 temperature=2.361 | | Etotal =134.084 grad(E)=0.329 E(BOND)=35.050 E(ANGL)=31.226 | | E(DIHE)=5.933 E(IMPR)=15.615 E(VDW )=28.914 E(ELEC)=120.957 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12789.121 E(kin)=3860.787 temperature=221.028 | | Etotal =-16649.909 grad(E)=23.954 E(BOND)=1674.310 E(ANGL)=1144.338 | | E(DIHE)=2850.915 E(IMPR)=233.033 E(VDW )=1202.311 E(ELEC)=-23857.490 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=95.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12831.649 E(kin)=3924.991 temperature=224.704 | | Etotal =-16756.640 grad(E)=23.715 E(BOND)=1616.873 E(ANGL)=1091.557 | | E(DIHE)=2848.454 E(IMPR)=235.298 E(VDW )=1109.196 E(ELEC)=-23765.234 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=98.733 | | 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)=18.294 E(kin)=31.062 temperature=1.778 | | Etotal =37.972 grad(E)=0.124 E(BOND)=34.185 E(ANGL)=23.988 | | E(DIHE)=6.595 E(IMPR)=8.216 E(VDW )=40.094 E(ELEC)=36.537 | | E(HARM)=0.000 E(CDIH)=1.584 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 100 steps ----------------------------- | E(kin)+E(total)=-12725.890 E(kin)=3952.669 temperature=226.288 | | Etotal =-16678.559 grad(E)=23.902 E(BOND)=1623.256 E(ANGL)=1100.764 | | E(DIHE)=2847.819 E(IMPR)=238.955 E(VDW )=1085.378 E(ELEC)=-23683.537 | | E(HARM)=0.000 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=98.637 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.337 E(kin)=45.812 temperature=2.623 | | Etotal =125.725 grad(E)=0.311 E(BOND)=35.204 E(ANGL)=29.326 | | E(DIHE)=6.305 E(IMPR)=13.001 E(VDW )=42.297 E(ELEC)=121.067 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=4.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12879.236 E(kin)=3946.419 temperature=225.930 | | Etotal =-16825.654 grad(E)=23.548 E(BOND)=1604.740 E(ANGL)=1102.225 | | E(DIHE)=2858.209 E(IMPR)=250.384 E(VDW )=1184.661 E(ELEC)=-23929.215 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=94.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12840.977 E(kin)=3942.655 temperature=225.715 | | Etotal =-16783.632 grad(E)=23.730 E(BOND)=1617.447 E(ANGL)=1113.701 | | E(DIHE)=2853.308 E(IMPR)=234.386 E(VDW )=1162.347 E(ELEC)=-23867.568 | | E(HARM)=0.000 E(CDIH)=10.102 E(NCS )=0.000 E(NOE )=92.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.529 E(kin)=30.707 temperature=1.758 | | Etotal =49.872 grad(E)=0.199 E(BOND)=30.338 E(ANGL)=16.139 | | E(DIHE)=4.352 E(IMPR)=9.058 E(VDW )=29.336 E(ELEC)=25.925 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12764.252 E(kin)=3949.331 temperature=226.097 | | Etotal =-16713.583 grad(E)=23.845 E(BOND)=1621.320 E(ANGL)=1105.076 | | E(DIHE)=2849.649 E(IMPR)=237.432 E(VDW )=1111.035 E(ELEC)=-23744.880 | | E(HARM)=0.000 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=96.640 | | 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)=130.923 E(kin)=41.662 temperature=2.385 | | Etotal =117.560 grad(E)=0.290 E(BOND)=33.771 E(ANGL)=26.408 | | E(DIHE)=6.286 E(IMPR)=12.028 E(VDW )=52.878 E(ELEC)=132.369 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12959.476 E(kin)=3938.080 temperature=225.453 | | Etotal =-16897.556 grad(E)=23.896 E(BOND)=1647.469 E(ANGL)=1063.235 | | E(DIHE)=2850.033 E(IMPR)=230.965 E(VDW )=1161.704 E(ELEC)=-23962.500 | | E(HARM)=0.000 E(CDIH)=16.052 E(NCS )=0.000 E(NOE )=95.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12946.695 E(kin)=3941.119 temperature=225.627 | | Etotal =-16887.815 grad(E)=23.589 E(BOND)=1613.475 E(ANGL)=1084.417 | | E(DIHE)=2852.382 E(IMPR)=229.147 E(VDW )=1190.182 E(ELEC)=-23963.877 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=92.485 | | 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)=31.121 E(kin)=25.071 temperature=1.435 | | Etotal =30.924 grad(E)=0.195 E(BOND)=23.217 E(ANGL)=17.526 | | E(DIHE)=6.942 E(IMPR)=8.929 E(VDW )=16.213 E(ELEC)=24.682 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=3.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12809.863 E(kin)=3947.278 temperature=225.980 | | Etotal =-16757.141 grad(E)=23.781 E(BOND)=1619.359 E(ANGL)=1099.911 | | E(DIHE)=2850.332 E(IMPR)=235.361 E(VDW )=1130.821 E(ELEC)=-23799.630 | | E(HARM)=0.000 E(CDIH)=11.104 E(NCS )=0.000 E(NOE )=95.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.064 E(kin)=38.361 temperature=2.196 | | Etotal =127.657 grad(E)=0.291 E(BOND)=31.649 E(ANGL)=26.074 | | E(DIHE)=6.564 E(IMPR)=11.887 E(VDW )=57.769 E(ELEC)=149.285 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=5.430 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.01027 0.01260 0.03244 ang. mom. [amu A/ps] : -99835.75489 -92075.36328 -14127.66915 kin. ener. [Kcal/mol] : 0.46109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13393.880 E(kin)=3474.167 temperature=198.894 | | Etotal =-16868.047 grad(E)=24.034 E(BOND)=1623.700 E(ANGL)=1098.248 | | E(DIHE)=2850.033 E(IMPR)=249.230 E(VDW )=1161.704 E(ELEC)=-23962.500 | | E(HARM)=0.000 E(CDIH)=16.052 E(NCS )=0.000 E(NOE )=95.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13837.501 E(kin)=3515.918 temperature=201.284 | | Etotal =-17353.420 grad(E)=22.627 E(BOND)=1515.471 E(ANGL)=993.098 | | E(DIHE)=2852.166 E(IMPR)=232.105 E(VDW )=1150.502 E(ELEC)=-24201.606 | | E(HARM)=0.000 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=96.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13659.336 E(kin)=3547.483 temperature=203.092 | | Etotal =-17206.819 grad(E)=22.970 E(BOND)=1548.015 E(ANGL)=1030.877 | | E(DIHE)=2845.230 E(IMPR)=224.531 E(VDW )=1142.213 E(ELEC)=-24099.784 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=91.752 | | 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)=150.962 E(kin)=35.156 temperature=2.013 | | Etotal =136.301 grad(E)=0.280 E(BOND)=30.708 E(ANGL)=29.606 | | E(DIHE)=4.609 E(IMPR)=8.456 E(VDW )=11.251 E(ELEC)=88.138 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=3.358 | | 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 776470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13951.674 E(kin)=3544.631 temperature=202.928 | | Etotal =-17496.305 grad(E)=22.170 E(BOND)=1508.751 E(ANGL)=992.651 | | E(DIHE)=2846.198 E(IMPR)=202.598 E(VDW )=1285.784 E(ELEC)=-24439.515 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=97.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13880.623 E(kin)=3507.920 temperature=200.827 | | Etotal =-17388.542 grad(E)=22.616 E(BOND)=1521.581 E(ANGL)=999.968 | | E(DIHE)=2846.646 E(IMPR)=219.013 E(VDW )=1232.681 E(ELEC)=-24312.555 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=94.545 | | 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)=28.101 E(kin)=20.299 temperature=1.162 | | Etotal =40.587 grad(E)=0.186 E(BOND)=23.714 E(ANGL)=12.901 | | E(DIHE)=3.487 E(IMPR)=7.874 E(VDW )=50.140 E(ELEC)=81.830 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=3.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13769.979 E(kin)=3527.701 temperature=201.959 | | Etotal =-17297.681 grad(E)=22.793 E(BOND)=1534.798 E(ANGL)=1015.422 | | E(DIHE)=2845.938 E(IMPR)=221.772 E(VDW )=1187.447 E(ELEC)=-24206.169 | | E(HARM)=0.000 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=93.149 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.021 E(kin)=34.861 temperature=1.996 | | Etotal =135.530 grad(E)=0.297 E(BOND)=30.452 E(ANGL)=27.574 | | E(DIHE)=4.147 E(IMPR)=8.623 E(VDW )=58.021 E(ELEC)=136.199 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=3.800 | | 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 778177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14022.250 E(kin)=3500.090 temperature=200.378 | | Etotal =-17522.340 grad(E)=22.556 E(BOND)=1549.615 E(ANGL)=975.347 | | E(DIHE)=2839.555 E(IMPR)=219.871 E(VDW )=1330.050 E(ELEC)=-24538.786 | | E(HARM)=0.000 E(CDIH)=10.467 E(NCS )=0.000 E(NOE )=91.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13996.651 E(kin)=3501.811 temperature=200.477 | | Etotal =-17498.461 grad(E)=22.444 E(BOND)=1512.751 E(ANGL)=982.651 | | E(DIHE)=2841.581 E(IMPR)=210.722 E(VDW )=1285.405 E(ELEC)=-24436.974 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=94.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.947 E(kin)=20.937 temperature=1.199 | | Etotal =25.538 grad(E)=0.183 E(BOND)=25.263 E(ANGL)=12.218 | | E(DIHE)=5.036 E(IMPR)=9.196 E(VDW )=20.265 E(ELEC)=33.160 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13845.537 E(kin)=3519.071 temperature=201.465 | | Etotal =-17364.607 grad(E)=22.677 E(BOND)=1527.449 E(ANGL)=1004.498 | | E(DIHE)=2844.486 E(IMPR)=218.089 E(VDW )=1220.100 E(ELEC)=-24283.104 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=93.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.007 E(kin)=33.246 temperature=1.903 | | Etotal =146.361 grad(E)=0.311 E(BOND)=30.643 E(ANGL)=28.201 | | E(DIHE)=4.913 E(IMPR)=10.242 E(VDW )=67.183 E(ELEC)=156.752 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=4.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13991.345 E(kin)=3478.953 temperature=199.168 | | Etotal =-17470.298 grad(E)=22.416 E(BOND)=1536.494 E(ANGL)=987.942 | | E(DIHE)=2832.298 E(IMPR)=231.263 E(VDW )=1283.872 E(ELEC)=-24435.656 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=87.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14017.172 E(kin)=3489.000 temperature=199.743 | | Etotal =-17506.172 grad(E)=22.397 E(BOND)=1510.168 E(ANGL)=972.825 | | E(DIHE)=2834.914 E(IMPR)=213.820 E(VDW )=1315.295 E(ELEC)=-24451.694 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=90.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.616 E(kin)=20.598 temperature=1.179 | | Etotal =26.138 grad(E)=0.158 E(BOND)=25.102 E(ANGL)=10.939 | | E(DIHE)=3.632 E(IMPR)=8.801 E(VDW )=23.765 E(ELEC)=37.446 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13888.445 E(kin)=3511.553 temperature=201.035 | | Etotal =-17399.999 grad(E)=22.607 E(BOND)=1523.129 E(ANGL)=996.580 | | E(DIHE)=2842.093 E(IMPR)=217.021 E(VDW )=1243.898 E(ELEC)=-24325.252 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=93.009 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.005 E(kin)=33.235 temperature=1.903 | | Etotal =141.402 grad(E)=0.306 E(BOND)=30.294 E(ANGL)=28.539 | | E(DIHE)=6.211 E(IMPR)=10.072 E(VDW )=72.288 E(ELEC)=155.268 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=4.843 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.01535 0.02572 -0.01487 ang. mom. [amu A/ps] : -1887.89552 4887.19564 21718.02491 kin. ener. [Kcal/mol] : 0.39148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14400.379 E(kin)=3047.907 temperature=174.491 | | Etotal =-17448.286 grad(E)=22.498 E(BOND)=1515.015 E(ANGL)=1020.331 | | E(DIHE)=2832.298 E(IMPR)=242.365 E(VDW )=1283.872 E(ELEC)=-24435.656 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=87.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14885.876 E(kin)=3083.599 temperature=176.534 | | Etotal =-17969.475 grad(E)=21.280 E(BOND)=1435.189 E(ANGL)=898.698 | | E(DIHE)=2850.340 E(IMPR)=198.049 E(VDW )=1308.500 E(ELEC)=-24767.047 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=100.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14707.278 E(kin)=3116.709 temperature=178.430 | | Etotal =-17823.987 grad(E)=21.429 E(BOND)=1434.390 E(ANGL)=914.328 | | E(DIHE)=2839.831 E(IMPR)=203.069 E(VDW )=1281.025 E(ELEC)=-24597.447 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=92.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.926 E(kin)=36.487 temperature=2.089 | | Etotal =129.791 grad(E)=0.313 E(BOND)=26.780 E(ANGL)=24.006 | | E(DIHE)=3.340 E(IMPR)=11.478 E(VDW )=16.242 E(ELEC)=104.467 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15025.060 E(kin)=3055.146 temperature=174.905 | | Etotal =-18080.205 grad(E)=20.896 E(BOND)=1418.340 E(ANGL)=890.449 | | E(DIHE)=2839.616 E(IMPR)=200.304 E(VDW )=1319.576 E(ELEC)=-24844.851 | | E(HARM)=0.000 E(CDIH)=9.645 E(NCS )=0.000 E(NOE )=86.717 | | 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)=-14971.706 E(kin)=3072.852 temperature=175.919 | | Etotal =-18044.559 grad(E)=21.004 E(BOND)=1405.851 E(ANGL)=892.273 | | E(DIHE)=2844.403 E(IMPR)=196.360 E(VDW )=1320.427 E(ELEC)=-24804.254 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=91.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.641 E(kin)=21.816 temperature=1.249 | | Etotal =35.085 grad(E)=0.166 E(BOND)=23.354 E(ANGL)=15.849 | | E(DIHE)=5.425 E(IMPR)=7.520 E(VDW )=9.419 E(ELEC)=37.745 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=8.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14839.492 E(kin)=3094.781 temperature=177.175 | | Etotal =-17934.273 grad(E)=21.217 E(BOND)=1420.120 E(ANGL)=903.300 | | E(DIHE)=2842.117 E(IMPR)=199.715 E(VDW )=1300.726 E(ELEC)=-24700.851 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=92.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.096 E(kin)=37.208 temperature=2.130 | | Etotal =145.607 grad(E)=0.329 E(BOND)=28.895 E(ANGL)=23.138 | | E(DIHE)=5.052 E(IMPR)=10.266 E(VDW )=23.757 E(ELEC)=129.851 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15004.762 E(kin)=3082.544 temperature=176.474 | | Etotal =-18087.307 grad(E)=20.677 E(BOND)=1377.929 E(ANGL)=892.926 | | E(DIHE)=2839.402 E(IMPR)=199.041 E(VDW )=1373.167 E(ELEC)=-24870.854 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=94.207 | | 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)=-15025.471 E(kin)=3054.159 temperature=174.849 | | Etotal =-18079.629 grad(E)=20.964 E(BOND)=1402.937 E(ANGL)=884.297 | | E(DIHE)=2838.188 E(IMPR)=195.977 E(VDW )=1360.622 E(ELEC)=-24860.617 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=90.440 | | 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)=8.796 E(kin)=17.484 temperature=1.001 | | Etotal =20.685 grad(E)=0.196 E(BOND)=24.098 E(ANGL)=17.885 | | E(DIHE)=4.446 E(IMPR)=5.498 E(VDW )=12.671 E(ELEC)=21.758 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14901.485 E(kin)=3081.240 temperature=176.399 | | Etotal =-17982.725 grad(E)=21.132 E(BOND)=1414.392 E(ANGL)=896.966 | | E(DIHE)=2840.807 E(IMPR)=198.469 E(VDW )=1320.691 E(ELEC)=-24754.106 | | E(HARM)=0.000 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=91.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.394 E(kin)=37.304 temperature=2.136 | | Etotal =137.739 grad(E)=0.315 E(BOND)=28.562 E(ANGL)=23.319 | | E(DIHE)=5.199 E(IMPR)=9.135 E(VDW )=35.028 E(ELEC)=130.656 | | E(HARM)=0.000 E(CDIH)=1.674 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 785937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15015.309 E(kin)=3069.672 temperature=175.737 | | Etotal =-18084.981 grad(E)=20.980 E(BOND)=1392.164 E(ANGL)=888.449 | | E(DIHE)=2828.898 E(IMPR)=204.327 E(VDW )=1383.192 E(ELEC)=-24892.383 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=98.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15016.350 E(kin)=3058.230 temperature=175.082 | | Etotal =-18074.580 grad(E)=21.003 E(BOND)=1407.932 E(ANGL)=888.566 | | E(DIHE)=2833.714 E(IMPR)=195.351 E(VDW )=1371.364 E(ELEC)=-24872.233 | | E(HARM)=0.000 E(CDIH)=9.576 E(NCS )=0.000 E(NOE )=91.149 | | 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)=12.371 E(kin)=20.462 temperature=1.171 | | Etotal =22.744 grad(E)=0.188 E(BOND)=21.414 E(ANGL)=12.159 | | E(DIHE)=2.967 E(IMPR)=5.570 E(VDW )=8.878 E(ELEC)=21.573 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=3.650 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14930.201 E(kin)=3075.487 temperature=176.070 | | Etotal =-18005.689 grad(E)=21.100 E(BOND)=1412.777 E(ANGL)=894.866 | | E(DIHE)=2839.034 E(IMPR)=197.690 E(VDW )=1333.360 E(ELEC)=-24783.638 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=91.430 | | 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 200 steps ----------------------- | E(kin)+E(total)=152.569 E(kin)=35.322 temperature=2.022 | | Etotal =126.255 grad(E)=0.294 E(BOND)=27.098 E(ANGL)=21.401 | | E(DIHE)=5.649 E(IMPR)=8.495 E(VDW )=37.701 E(ELEC)=124.643 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=5.084 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.01999 0.03231 -0.01657 ang. mom. [amu A/ps] : 15714.04407 176637.96832 122992.86540 kin. ener. [Kcal/mol] : 0.60157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15364.101 E(kin)=2691.024 temperature=154.060 | | Etotal =-18055.126 grad(E)=21.137 E(BOND)=1382.108 E(ANGL)=918.521 | | E(DIHE)=2828.898 E(IMPR)=214.167 E(VDW )=1383.192 E(ELEC)=-24892.383 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=98.170 | | 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 787583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15922.506 E(kin)=2666.688 temperature=152.667 | | Etotal =-18589.194 grad(E)=19.266 E(BOND)=1307.836 E(ANGL)=778.377 | | E(DIHE)=2833.829 E(IMPR)=185.410 E(VDW )=1390.968 E(ELEC)=-25184.721 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=92.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15719.293 E(kin)=2687.173 temperature=153.839 | | Etotal =-18406.467 grad(E)=19.969 E(BOND)=1336.354 E(ANGL)=820.803 | | E(DIHE)=2832.354 E(IMPR)=185.333 E(VDW )=1341.948 E(ELEC)=-25026.178 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=92.891 | | 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)=163.964 E(kin)=39.230 temperature=2.246 | | Etotal =134.697 grad(E)=0.421 E(BOND)=22.006 E(ANGL)=22.189 | | E(DIHE)=1.794 E(IMPR)=9.175 E(VDW )=28.416 E(ELEC)=107.452 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15968.663 E(kin)=2645.611 temperature=151.460 | | Etotal =-18614.275 grad(E)=19.337 E(BOND)=1298.953 E(ANGL)=780.941 | | E(DIHE)=2838.893 E(IMPR)=168.703 E(VDW )=1415.516 E(ELEC)=-25221.232 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=95.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15957.175 E(kin)=2625.378 temperature=150.302 | | Etotal =-18582.554 grad(E)=19.498 E(BOND)=1309.759 E(ANGL)=791.001 | | E(DIHE)=2837.674 E(IMPR)=178.422 E(VDW )=1408.576 E(ELEC)=-25208.141 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=91.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.253 E(kin)=14.204 temperature=0.813 | | Etotal =17.404 grad(E)=0.148 E(BOND)=14.994 E(ANGL)=13.733 | | E(DIHE)=4.223 E(IMPR)=6.274 E(VDW )=17.672 E(ELEC)=23.402 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=4.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15838.234 E(kin)=2656.276 temperature=152.070 | | Etotal =-18494.510 grad(E)=19.734 E(BOND)=1323.056 E(ANGL)=805.902 | | E(DIHE)=2835.014 E(IMPR)=181.878 E(VDW )=1375.262 E(ELEC)=-25117.160 | | E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=92.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.405 E(kin)=42.720 temperature=2.446 | | Etotal =130.287 grad(E)=0.393 E(BOND)=23.051 E(ANGL)=23.717 | | E(DIHE)=4.196 E(IMPR)=8.585 E(VDW )=40.862 E(ELEC)=119.685 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=4.437 | | 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 789395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16000.171 E(kin)=2624.189 temperature=150.233 | | Etotal =-18624.360 grad(E)=19.353 E(BOND)=1324.998 E(ANGL)=789.661 | | E(DIHE)=2839.479 E(IMPR)=171.010 E(VDW )=1391.620 E(ELEC)=-25237.395 | | E(HARM)=0.000 E(CDIH)=8.548 E(NCS )=0.000 E(NOE )=87.717 | | 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)=-15985.640 E(kin)=2623.730 temperature=150.207 | | Etotal =-18609.370 grad(E)=19.425 E(BOND)=1306.601 E(ANGL)=789.448 | | E(DIHE)=2841.743 E(IMPR)=174.174 E(VDW )=1419.121 E(ELEC)=-25241.428 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=92.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.927 E(kin)=14.668 temperature=0.840 | | Etotal =17.245 grad(E)=0.154 E(BOND)=20.009 E(ANGL)=12.630 | | E(DIHE)=2.464 E(IMPR)=5.992 E(VDW )=24.948 E(ELEC)=22.965 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15887.370 E(kin)=2645.427 temperature=151.449 | | Etotal =-18532.797 grad(E)=19.631 E(BOND)=1317.571 E(ANGL)=800.417 | | E(DIHE)=2837.257 E(IMPR)=179.310 E(VDW )=1389.881 E(ELEC)=-25158.582 | | E(HARM)=0.000 E(CDIH)=9.274 E(NCS )=0.000 E(NOE )=92.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.715 E(kin)=39.036 temperature=2.235 | | Etotal =119.781 grad(E)=0.364 E(BOND)=23.407 E(ANGL)=22.098 | | E(DIHE)=4.881 E(IMPR)=8.619 E(VDW )=41.810 E(ELEC)=114.705 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=4.568 | | 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 790679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16022.424 E(kin)=2613.193 temperature=149.604 | | Etotal =-18635.617 grad(E)=19.413 E(BOND)=1310.951 E(ANGL)=767.186 | | E(DIHE)=2833.374 E(IMPR)=177.761 E(VDW )=1396.862 E(ELEC)=-25216.819 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=85.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16011.037 E(kin)=2622.696 temperature=150.148 | | Etotal =-18633.733 grad(E)=19.422 E(BOND)=1314.932 E(ANGL)=788.263 | | E(DIHE)=2834.781 E(IMPR)=171.814 E(VDW )=1399.907 E(ELEC)=-25243.157 | | E(HARM)=0.000 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=90.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.374 E(kin)=11.340 temperature=0.649 | | Etotal =12.696 grad(E)=0.104 E(BOND)=21.335 E(ANGL)=14.754 | | E(DIHE)=4.096 E(IMPR)=5.000 E(VDW )=19.161 E(ELEC)=32.947 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15918.287 E(kin)=2639.744 temperature=151.124 | | Etotal =-18558.031 grad(E)=19.579 E(BOND)=1316.911 E(ANGL)=797.379 | | E(DIHE)=2836.638 E(IMPR)=177.436 E(VDW )=1392.388 E(ELEC)=-25179.726 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=91.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.732 E(kin)=35.663 temperature=2.042 | | Etotal =112.744 grad(E)=0.332 E(BOND)=22.935 E(ANGL)=21.175 | | E(DIHE)=4.818 E(IMPR)=8.515 E(VDW )=37.705 E(ELEC)=107.147 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.01820 0.02581 0.01066 ang. mom. [amu A/ps] : 90221.23479 87482.92246 13265.33445 kin. ener. [Kcal/mol] : 0.38902 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16432.527 E(kin)=2170.685 temperature=124.271 | | Etotal =-18603.211 grad(E)=19.591 E(BOND)=1310.951 E(ANGL)=793.694 | | E(DIHE)=2833.374 E(IMPR)=183.659 E(VDW )=1396.862 E(ELEC)=-25216.819 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=85.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16881.320 E(kin)=2213.097 temperature=126.699 | | Etotal =-19094.417 grad(E)=18.010 E(BOND)=1204.082 E(ANGL)=706.040 | | E(DIHE)=2828.295 E(IMPR)=159.827 E(VDW )=1417.067 E(ELEC)=-25509.209 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=92.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16722.306 E(kin)=2238.591 temperature=128.158 | | Etotal =-18960.897 grad(E)=18.392 E(BOND)=1225.585 E(ANGL)=725.612 | | E(DIHE)=2836.295 E(IMPR)=160.980 E(VDW )=1369.120 E(ELEC)=-25376.102 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=88.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.782 E(kin)=37.649 temperature=2.155 | | Etotal =116.547 grad(E)=0.327 E(BOND)=20.690 E(ANGL)=19.926 | | E(DIHE)=3.490 E(IMPR)=9.735 E(VDW )=34.366 E(ELEC)=96.309 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=3.784 | | 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 792158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16959.890 E(kin)=2201.028 temperature=126.008 | | Etotal =-19160.919 grad(E)=17.731 E(BOND)=1196.323 E(ANGL)=675.923 | | E(DIHE)=2830.145 E(IMPR)=154.704 E(VDW )=1445.086 E(ELEC)=-25563.167 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=92.358 | | 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)=-16942.056 E(kin)=2192.575 temperature=125.524 | | Etotal =-19134.631 grad(E)=17.947 E(BOND)=1204.515 E(ANGL)=700.317 | | E(DIHE)=2830.992 E(IMPR)=158.745 E(VDW )=1449.911 E(ELEC)=-25579.503 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=91.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.283 E(kin)=16.261 temperature=0.931 | | Etotal =19.298 grad(E)=0.169 E(BOND)=10.557 E(ANGL)=13.700 | | E(DIHE)=2.917 E(IMPR)=5.581 E(VDW )=15.818 E(ELEC)=33.489 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=2.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16832.181 E(kin)=2215.583 temperature=126.841 | | Etotal =-19047.764 grad(E)=18.170 E(BOND)=1215.050 E(ANGL)=712.964 | | E(DIHE)=2833.644 E(IMPR)=159.863 E(VDW )=1409.516 E(ELEC)=-25477.803 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=90.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.572 E(kin)=37.018 temperature=2.119 | | Etotal =120.514 grad(E)=0.342 E(BOND)=19.513 E(ANGL)=21.268 | | E(DIHE)=4.168 E(IMPR)=8.013 E(VDW )=48.450 E(ELEC)=124.665 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=3.648 | | 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 792845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16976.611 E(kin)=2188.280 temperature=125.278 | | Etotal =-19164.891 grad(E)=17.802 E(BOND)=1184.049 E(ANGL)=672.670 | | E(DIHE)=2846.835 E(IMPR)=170.477 E(VDW )=1478.495 E(ELEC)=-25616.712 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=90.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16968.899 E(kin)=2185.405 temperature=125.113 | | Etotal =-19154.304 grad(E)=17.871 E(BOND)=1201.120 E(ANGL)=693.117 | | E(DIHE)=2838.571 E(IMPR)=159.892 E(VDW )=1435.205 E(ELEC)=-25580.461 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=89.289 | | 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)=8.502 E(kin)=13.339 temperature=0.764 | | Etotal =15.176 grad(E)=0.143 E(BOND)=15.238 E(ANGL)=13.200 | | E(DIHE)=4.592 E(IMPR)=5.092 E(VDW )=19.295 E(ELEC)=25.373 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=4.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16877.753 E(kin)=2205.524 temperature=126.265 | | Etotal =-19083.277 grad(E)=18.070 E(BOND)=1210.407 E(ANGL)=706.348 | | E(DIHE)=2835.286 E(IMPR)=159.872 E(VDW )=1418.079 E(ELEC)=-25512.022 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=89.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.175 E(kin)=34.281 temperature=1.963 | | Etotal =110.822 grad(E)=0.324 E(BOND)=19.348 E(ANGL)=21.146 | | E(DIHE)=4.900 E(IMPR)=7.173 E(VDW )=42.845 E(ELEC)=113.655 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=4.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16949.770 E(kin)=2164.657 temperature=123.925 | | Etotal =-19114.428 grad(E)=17.995 E(BOND)=1203.557 E(ANGL)=725.973 | | E(DIHE)=2829.585 E(IMPR)=155.856 E(VDW )=1468.672 E(ELEC)=-25606.241 | | E(HARM)=0.000 E(CDIH)=14.675 E(NCS )=0.000 E(NOE )=93.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16964.079 E(kin)=2179.589 temperature=124.780 | | Etotal =-19143.669 grad(E)=17.871 E(BOND)=1205.102 E(ANGL)=701.550 | | E(DIHE)=2837.330 E(IMPR)=159.121 E(VDW )=1472.926 E(ELEC)=-25616.324 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=87.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.860 E(kin)=13.444 temperature=0.770 | | Etotal =14.059 grad(E)=0.106 E(BOND)=14.105 E(ANGL)=13.451 | | E(DIHE)=4.399 E(IMPR)=5.174 E(VDW )=7.417 E(ELEC)=13.896 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=4.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16899.335 E(kin)=2199.040 temperature=125.894 | | Etotal =-19098.375 grad(E)=18.020 E(BOND)=1209.081 E(ANGL)=705.149 | | E(DIHE)=2835.797 E(IMPR)=159.685 E(VDW )=1431.791 E(ELEC)=-25538.098 | | E(HARM)=0.000 E(CDIH)=8.765 E(NCS )=0.000 E(NOE )=89.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.400 E(kin)=32.446 temperature=1.857 | | Etotal =99.722 grad(E)=0.298 E(BOND)=18.324 E(ANGL)=19.619 | | E(DIHE)=4.861 E(IMPR)=6.737 E(VDW )=44.210 E(ELEC)=108.518 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=4.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00953 0.02903 -0.00314 ang. mom. [amu A/ps] : 68030.22553 35767.48196 147561.49035 kin. ener. [Kcal/mol] : 0.33037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17350.396 E(kin)=1741.452 temperature=99.697 | | Etotal =-19091.848 grad(E)=18.120 E(BOND)=1203.557 E(ANGL)=748.553 | | E(DIHE)=2829.585 E(IMPR)=155.856 E(VDW )=1468.672 E(ELEC)=-25606.241 | | E(HARM)=0.000 E(CDIH)=14.675 E(NCS )=0.000 E(NOE )=93.495 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17846.353 E(kin)=1762.545 temperature=100.905 | | Etotal =-19608.898 grad(E)=16.286 E(BOND)=1083.046 E(ANGL)=622.924 | | E(DIHE)=2839.083 E(IMPR)=133.783 E(VDW )=1475.574 E(ELEC)=-25862.894 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=93.035 | | 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)=-17654.012 E(kin)=1807.161 temperature=103.459 | | Etotal =-19461.173 grad(E)=16.673 E(BOND)=1120.097 E(ANGL)=633.255 | | E(DIHE)=2831.482 E(IMPR)=141.682 E(VDW )=1435.786 E(ELEC)=-25721.901 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=89.120 | | 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)=157.208 E(kin)=31.608 temperature=1.810 | | Etotal =135.106 grad(E)=0.378 E(BOND)=19.539 E(ANGL)=30.646 | | E(DIHE)=2.861 E(IMPR)=4.107 E(VDW )=19.401 E(ELEC)=100.238 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=4.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17918.156 E(kin)=1757.457 temperature=100.613 | | Etotal =-19675.613 grad(E)=16.066 E(BOND)=1082.757 E(ANGL)=617.091 | | E(DIHE)=2825.337 E(IMPR)=125.140 E(VDW )=1590.198 E(ELEC)=-26015.497 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=92.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17896.529 E(kin)=1755.311 temperature=100.491 | | Etotal =-19651.841 grad(E)=16.151 E(BOND)=1102.520 E(ANGL)=606.108 | | E(DIHE)=2836.817 E(IMPR)=132.257 E(VDW )=1547.782 E(ELEC)=-25971.443 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=87.042 | | 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)=17.525 E(kin)=14.670 temperature=0.840 | | Etotal =16.679 grad(E)=0.144 E(BOND)=13.946 E(ANGL)=12.030 | | E(DIHE)=5.982 E(IMPR)=5.230 E(VDW )=38.830 E(ELEC)=44.661 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=3.810 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17775.271 E(kin)=1781.236 temperature=101.975 | | Etotal =-19556.507 grad(E)=16.412 E(BOND)=1111.309 E(ANGL)=619.682 | | E(DIHE)=2834.149 E(IMPR)=136.970 E(VDW )=1491.784 E(ELEC)=-25846.672 | | E(HARM)=0.000 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=88.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.968 E(kin)=35.766 temperature=2.048 | | Etotal =135.479 grad(E)=0.387 E(BOND)=19.115 E(ANGL)=26.948 | | E(DIHE)=5.395 E(IMPR)=6.657 E(VDW )=63.859 E(ELEC)=146.932 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=4.215 | | 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 797375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17935.255 E(kin)=1737.083 temperature=99.447 | | Etotal =-19672.338 grad(E)=16.147 E(BOND)=1084.460 E(ANGL)=609.377 | | E(DIHE)=2831.996 E(IMPR)=128.742 E(VDW )=1519.570 E(ELEC)=-25941.470 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=89.100 | | 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)=-17932.567 E(kin)=1748.352 temperature=100.092 | | Etotal =-19680.919 grad(E)=16.089 E(BOND)=1094.855 E(ANGL)=603.771 | | E(DIHE)=2827.506 E(IMPR)=130.632 E(VDW )=1556.266 E(ELEC)=-25989.491 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=88.391 | | 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)=4.930 E(kin)=12.094 temperature=0.692 | | Etotal =11.399 grad(E)=0.121 E(BOND)=11.381 E(ANGL)=9.549 | | E(DIHE)=3.109 E(IMPR)=4.851 E(VDW )=23.774 E(ELEC)=29.488 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17827.703 E(kin)=1770.275 temperature=101.347 | | Etotal =-19597.977 grad(E)=16.304 E(BOND)=1105.824 E(ANGL)=614.378 | | E(DIHE)=2831.935 E(IMPR)=134.857 E(VDW )=1513.278 E(ELEC)=-25894.278 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=88.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.783 E(kin)=33.792 temperature=1.935 | | Etotal =125.377 grad(E)=0.358 E(BOND)=18.626 E(ANGL)=23.891 | | E(DIHE)=5.695 E(IMPR)=6.805 E(VDW )=61.895 E(ELEC)=138.619 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=3.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17929.650 E(kin)=1747.813 temperature=100.061 | | Etotal =-19677.463 grad(E)=16.210 E(BOND)=1083.237 E(ANGL)=616.395 | | E(DIHE)=2822.930 E(IMPR)=129.139 E(VDW )=1526.392 E(ELEC)=-25947.865 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=84.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17922.149 E(kin)=1746.533 temperature=99.988 | | Etotal =-19668.682 grad(E)=16.125 E(BOND)=1091.167 E(ANGL)=601.974 | | E(DIHE)=2829.673 E(IMPR)=132.585 E(VDW )=1513.709 E(ELEC)=-25931.235 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=85.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.313 E(kin)=11.243 temperature=0.644 | | Etotal =12.959 grad(E)=0.153 E(BOND)=10.807 E(ANGL)=8.151 | | E(DIHE)=2.878 E(IMPR)=3.906 E(VDW )=12.603 E(ELEC)=13.930 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=2.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17851.314 E(kin)=1764.339 temperature=101.008 | | Etotal =-19615.654 grad(E)=16.259 E(BOND)=1102.160 E(ANGL)=611.277 | | E(DIHE)=2831.369 E(IMPR)=134.289 E(VDW )=1513.386 E(ELEC)=-25903.517 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=87.634 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.366 E(kin)=31.523 temperature=1.805 | | Etotal =112.999 grad(E)=0.328 E(BOND)=18.157 E(ANGL)=21.761 | | E(DIHE)=5.230 E(IMPR)=6.286 E(VDW )=53.972 E(ELEC)=121.310 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=3.717 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.01601 -0.01846 0.00793 ang. mom. [amu A/ps] : 29916.56967 13221.75129 -125.93271 kin. ener. [Kcal/mol] : 0.23112 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18359.059 E(kin)=1318.404 temperature=75.478 | | Etotal =-19677.463 grad(E)=16.210 E(BOND)=1083.237 E(ANGL)=616.395 | | E(DIHE)=2822.930 E(IMPR)=129.139 E(VDW )=1526.392 E(ELEC)=-25947.865 | | E(HARM)=0.000 E(CDIH)=7.802 E(NCS )=0.000 E(NOE )=84.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18819.933 E(kin)=1333.000 temperature=76.314 | | Etotal =-20152.933 grad(E)=14.136 E(BOND)=981.972 E(ANGL)=507.888 | | E(DIHE)=2821.244 E(IMPR)=112.875 E(VDW )=1625.303 E(ELEC)=-26295.080 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=85.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18654.693 E(kin)=1366.121 temperature=78.210 | | Etotal =-20020.813 grad(E)=14.482 E(BOND)=1010.930 E(ANGL)=531.028 | | E(DIHE)=2819.434 E(IMPR)=115.948 E(VDW )=1568.221 E(ELEC)=-26158.831 | | E(HARM)=0.000 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=84.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.952 E(kin)=33.988 temperature=1.946 | | Etotal =114.759 grad(E)=0.456 E(BOND)=18.664 E(ANGL)=18.660 | | E(DIHE)=2.645 E(IMPR)=6.662 E(VDW )=32.609 E(ELEC)=113.252 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=2.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18882.043 E(kin)=1323.790 temperature=75.786 | | Etotal =-20205.832 grad(E)=13.627 E(BOND)=979.647 E(ANGL)=484.426 | | E(DIHE)=2820.926 E(IMPR)=104.592 E(VDW )=1666.800 E(ELEC)=-26359.897 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=90.938 | | 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)=-18870.325 E(kin)=1316.819 temperature=75.387 | | Etotal =-20187.144 grad(E)=13.934 E(BOND)=994.143 E(ANGL)=501.739 | | E(DIHE)=2820.272 E(IMPR)=108.518 E(VDW )=1657.020 E(ELEC)=-26362.211 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=86.465 | | 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)=14.984 E(kin)=15.796 temperature=0.904 | | Etotal =14.915 grad(E)=0.238 E(BOND)=13.644 E(ANGL)=11.863 | | E(DIHE)=1.336 E(IMPR)=3.213 E(VDW )=17.709 E(ELEC)=27.436 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18762.509 E(kin)=1341.470 temperature=76.798 | | Etotal =-20103.979 grad(E)=14.208 E(BOND)=1002.537 E(ANGL)=516.384 | | E(DIHE)=2819.853 E(IMPR)=112.233 E(VDW )=1612.620 E(ELEC)=-26260.521 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=85.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.730 E(kin)=36.194 temperature=2.072 | | Etotal =116.673 grad(E)=0.455 E(BOND)=18.377 E(ANGL)=21.423 | | E(DIHE)=2.137 E(IMPR)=6.415 E(VDW )=51.573 E(ELEC)=130.883 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=3.428 | | 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 802453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18885.698 E(kin)=1316.267 temperature=75.356 | | Etotal =-20201.964 grad(E)=13.938 E(BOND)=984.130 E(ANGL)=504.454 | | E(DIHE)=2813.825 E(IMPR)=110.222 E(VDW )=1623.334 E(ELEC)=-26331.495 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=86.938 | | 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)=-18890.740 E(kin)=1310.851 temperature=75.046 | | Etotal =-20201.591 grad(E)=13.893 E(BOND)=993.982 E(ANGL)=502.286 | | E(DIHE)=2817.562 E(IMPR)=109.515 E(VDW )=1649.999 E(ELEC)=-26364.034 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=83.079 | | 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)=5.086 E(kin)=10.348 temperature=0.592 | | Etotal =10.367 grad(E)=0.124 E(BOND)=14.022 E(ANGL)=9.232 | | E(DIHE)=5.856 E(IMPR)=3.379 E(VDW )=23.084 E(ELEC)=29.939 | | E(HARM)=0.000 E(CDIH)=1.041 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18805.252 E(kin)=1331.264 temperature=76.214 | | Etotal =-20136.516 grad(E)=14.103 E(BOND)=999.685 E(ANGL)=511.684 | | E(DIHE)=2819.089 E(IMPR)=111.327 E(VDW )=1625.080 E(ELEC)=-26295.025 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=84.770 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.223 E(kin)=33.427 temperature=1.914 | | Etotal =105.963 grad(E)=0.407 E(BOND)=17.519 E(ANGL)=19.456 | | E(DIHE)=3.955 E(IMPR)=5.734 E(VDW )=47.553 E(ELEC)=118.744 | | E(HARM)=0.000 E(CDIH)=1.120 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 803280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18866.691 E(kin)=1307.989 temperature=74.882 | | Etotal =-20174.680 grad(E)=13.940 E(BOND)=1006.036 E(ANGL)=526.064 | | E(DIHE)=2816.159 E(IMPR)=110.530 E(VDW )=1640.209 E(ELEC)=-26369.394 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=88.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18880.423 E(kin)=1307.453 temperature=74.851 | | Etotal =-20187.876 grad(E)=13.918 E(BOND)=993.599 E(ANGL)=504.287 | | E(DIHE)=2813.840 E(IMPR)=112.295 E(VDW )=1627.773 E(ELEC)=-26332.083 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=85.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.672 E(kin)=6.706 temperature=0.384 | | Etotal =9.967 grad(E)=0.072 E(BOND)=13.274 E(ANGL)=10.854 | | E(DIHE)=2.688 E(IMPR)=4.039 E(VDW )=10.789 E(ELEC)=21.100 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=1.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18824.045 E(kin)=1325.311 temperature=75.873 | | Etotal =-20149.356 grad(E)=14.057 E(BOND)=998.164 E(ANGL)=509.835 | | E(DIHE)=2817.777 E(IMPR)=111.569 E(VDW )=1625.753 E(ELEC)=-26304.290 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=84.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.758 E(kin)=30.912 temperature=1.770 | | Etotal =94.555 grad(E)=0.363 E(BOND)=16.769 E(ANGL)=17.989 | | E(DIHE)=4.325 E(IMPR)=5.377 E(VDW )=41.550 E(ELEC)=104.613 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=3.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : -0.01077 0.01601 0.00003 ang. mom. [amu A/ps] : -22773.42785 61139.51968 46998.96928 kin. ener. [Kcal/mol] : 0.13032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19291.790 E(kin)=882.889 temperature=50.545 | | Etotal =-20174.680 grad(E)=13.940 E(BOND)=1006.036 E(ANGL)=526.064 | | E(DIHE)=2816.159 E(IMPR)=110.530 E(VDW )=1640.209 E(ELEC)=-26369.394 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=88.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19775.844 E(kin)=880.628 temperature=50.415 | | Etotal =-20656.472 grad(E)=11.547 E(BOND)=894.993 E(ANGL)=420.612 | | E(DIHE)=2812.339 E(IMPR)=91.550 E(VDW )=1672.096 E(ELEC)=-26642.324 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=87.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19604.211 E(kin)=932.046 temperature=53.359 | | Etotal =-20536.258 grad(E)=11.895 E(BOND)=910.430 E(ANGL)=425.433 | | E(DIHE)=2815.002 E(IMPR)=94.791 E(VDW )=1648.399 E(ELEC)=-26519.368 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=82.727 | | 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)=145.493 E(kin)=34.607 temperature=1.981 | | Etotal =116.695 grad(E)=0.543 E(BOND)=18.848 E(ANGL)=22.652 | | E(DIHE)=1.827 E(IMPR)=3.729 E(VDW )=15.567 E(ELEC)=87.173 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=3.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19833.925 E(kin)=878.843 temperature=50.313 | | Etotal =-20712.769 grad(E)=11.034 E(BOND)=883.343 E(ANGL)=396.065 | | E(DIHE)=2816.459 E(IMPR)=89.279 E(VDW )=1712.733 E(ELEC)=-26700.574 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=82.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19814.858 E(kin)=880.019 temperature=50.381 | | Etotal =-20694.877 grad(E)=11.243 E(BOND)=886.874 E(ANGL)=403.653 | | E(DIHE)=2813.977 E(IMPR)=90.223 E(VDW )=1699.226 E(ELEC)=-26676.628 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=82.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.891 E(kin)=9.893 temperature=0.566 | | Etotal =14.046 grad(E)=0.198 E(BOND)=11.167 E(ANGL)=9.565 | | E(DIHE)=2.075 E(IMPR)=2.020 E(VDW )=11.934 E(ELEC)=23.227 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=2.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19709.535 E(kin)=906.033 temperature=51.870 | | Etotal =-20615.567 grad(E)=11.569 E(BOND)=898.652 E(ANGL)=414.543 | | E(DIHE)=2814.489 E(IMPR)=92.507 E(VDW )=1673.813 E(ELEC)=-26597.998 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=82.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.608 E(kin)=36.393 temperature=2.083 | | Etotal =114.881 grad(E)=0.523 E(BOND)=19.460 E(ANGL)=20.516 | | E(DIHE)=2.021 E(IMPR)=3.769 E(VDW )=28.952 E(ELEC)=101.252 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19837.736 E(kin)=881.881 temperature=50.487 | | Etotal =-20719.617 grad(E)=11.067 E(BOND)=876.211 E(ANGL)=386.476 | | E(DIHE)=2813.673 E(IMPR)=86.087 E(VDW )=1779.183 E(ELEC)=-26754.117 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=86.196 | | 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)=-19840.186 E(kin)=873.930 temperature=50.032 | | Etotal =-20714.117 grad(E)=11.180 E(BOND)=889.695 E(ANGL)=400.208 | | E(DIHE)=2813.313 E(IMPR)=89.113 E(VDW )=1763.492 E(ELEC)=-26760.579 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=84.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.630 E(kin)=6.297 temperature=0.360 | | Etotal =6.760 grad(E)=0.112 E(BOND)=8.279 E(ANGL)=9.737 | | E(DIHE)=1.568 E(IMPR)=3.351 E(VDW )=24.804 E(ELEC)=23.924 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=1.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19753.085 E(kin)=895.332 temperature=51.257 | | Etotal =-20648.417 grad(E)=11.439 E(BOND)=895.666 E(ANGL)=409.765 | | E(DIHE)=2814.097 E(IMPR)=91.376 E(VDW )=1703.706 E(ELEC)=-26652.192 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=83.072 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.363 E(kin)=33.544 temperature=1.920 | | Etotal =104.746 grad(E)=0.469 E(BOND)=17.121 E(ANGL)=18.917 | | E(DIHE)=1.962 E(IMPR)=3.972 E(VDW )=50.508 E(ELEC)=113.575 | | E(HARM)=0.000 E(CDIH)=1.173 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 | ------------------------------------------------------------------------------- NBONDS: found 805192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19797.089 E(kin)=853.796 temperature=48.879 | | Etotal =-20650.885 grad(E)=11.593 E(BOND)=892.676 E(ANGL)=425.515 | | E(DIHE)=2805.284 E(IMPR)=96.603 E(VDW )=1731.565 E(ELEC)=-26695.538 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=85.909 | | 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)=-19820.142 E(kin)=868.029 temperature=49.694 | | Etotal =-20688.171 grad(E)=11.252 E(BOND)=888.986 E(ANGL)=408.635 | | E(DIHE)=2811.932 E(IMPR)=89.298 E(VDW )=1751.912 E(ELEC)=-26730.019 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=84.651 | | 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)=14.235 E(kin)=7.467 temperature=0.427 | | Etotal =16.917 grad(E)=0.138 E(BOND)=7.909 E(ANGL)=7.706 | | E(DIHE)=2.876 E(IMPR)=2.684 E(VDW )=17.896 E(ELEC)=32.726 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=1.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19769.849 E(kin)=888.506 temperature=50.867 | | Etotal =-20658.356 grad(E)=11.392 E(BOND)=893.996 E(ANGL)=409.482 | | E(DIHE)=2813.556 E(IMPR)=90.856 E(VDW )=1715.757 E(ELEC)=-26671.649 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=83.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.979 E(kin)=31.585 temperature=1.808 | | Etotal =92.719 grad(E)=0.420 E(BOND)=15.616 E(ANGL)=16.837 | | E(DIHE)=2.415 E(IMPR)=3.800 E(VDW )=49.286 E(ELEC)=105.252 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.01188 0.00653 0.01516 ang. mom. [amu A/ps] : 6973.29704 -1977.90241 46347.88276 kin. ener. [Kcal/mol] : 0.14489 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20209.607 E(kin)=441.278 temperature=25.263 | | Etotal =-20650.885 grad(E)=11.593 E(BOND)=892.676 E(ANGL)=425.515 | | E(DIHE)=2805.284 E(IMPR)=96.603 E(VDW )=1731.565 E(ELEC)=-26695.538 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=85.909 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20707.171 E(kin)=451.290 temperature=25.836 | | Etotal =-21158.461 grad(E)=8.014 E(BOND)=782.002 E(ANGL)=311.218 | | E(DIHE)=2806.887 E(IMPR)=65.597 E(VDW )=1772.397 E(ELEC)=-26987.602 | | E(HARM)=0.000 E(CDIH)=7.227 E(NCS )=0.000 E(NOE )=83.813 | | 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)=-20528.622 E(kin)=497.174 temperature=28.463 | | Etotal =-21025.796 grad(E)=8.689 E(BOND)=798.009 E(ANGL)=332.824 | | E(DIHE)=2808.622 E(IMPR)=72.441 E(VDW )=1721.803 E(ELEC)=-26849.383 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=83.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.878 E(kin)=34.812 temperature=1.993 | | Etotal =121.465 grad(E)=0.753 E(BOND)=19.329 E(ANGL)=22.474 | | E(DIHE)=1.878 E(IMPR)=5.668 E(VDW )=22.751 E(ELEC)=92.159 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.337 | | 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 805748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20763.114 E(kin)=445.475 temperature=25.503 | | Etotal =-21208.589 grad(E)=7.537 E(BOND)=787.298 E(ANGL)=301.904 | | E(DIHE)=2810.637 E(IMPR)=66.170 E(VDW )=1821.139 E(ELEC)=-27081.467 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=79.848 | | 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)=-20742.004 E(kin)=443.141 temperature=25.370 | | Etotal =-21185.145 grad(E)=7.805 E(BOND)=781.333 E(ANGL)=305.141 | | E(DIHE)=2806.700 E(IMPR)=67.091 E(VDW )=1819.312 E(ELEC)=-27052.587 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=82.346 | | 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)=15.613 E(kin)=9.108 temperature=0.521 | | Etotal =15.904 grad(E)=0.241 E(BOND)=7.490 E(ANGL)=5.597 | | E(DIHE)=2.372 E(IMPR)=2.392 E(VDW )=18.531 E(ELEC)=31.264 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=2.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20635.313 E(kin)=470.158 temperature=26.916 | | Etotal =-21105.471 grad(E)=8.247 E(BOND)=789.671 E(ANGL)=318.983 | | E(DIHE)=2807.661 E(IMPR)=69.766 E(VDW )=1770.558 E(ELEC)=-26950.985 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=83.091 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.786 E(kin)=37.112 temperature=2.125 | | Etotal =117.692 grad(E)=0.712 E(BOND)=16.864 E(ANGL)=21.443 | | E(DIHE)=2.345 E(IMPR)=5.107 E(VDW )=52.986 E(ELEC)=122.712 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=2.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20764.446 E(kin)=438.027 temperature=25.077 | | Etotal =-21202.473 grad(E)=7.651 E(BOND)=782.731 E(ANGL)=307.529 | | E(DIHE)=2812.027 E(IMPR)=65.978 E(VDW )=1815.612 E(ELEC)=-27073.575 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=80.893 | | 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)=-20766.495 E(kin)=436.803 temperature=25.007 | | Etotal =-21203.297 grad(E)=7.702 E(BOND)=778.032 E(ANGL)=304.311 | | E(DIHE)=2810.780 E(IMPR)=67.493 E(VDW )=1819.770 E(ELEC)=-27071.230 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=82.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.189 E(kin)=5.641 temperature=0.323 | | Etotal =5.390 grad(E)=0.119 E(BOND)=6.533 E(ANGL)=4.159 | | E(DIHE)=1.871 E(IMPR)=2.434 E(VDW )=6.042 E(ELEC)=5.294 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=2.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20679.040 E(kin)=459.039 temperature=26.280 | | Etotal =-21138.080 grad(E)=8.065 E(BOND)=785.791 E(ANGL)=314.092 | | E(DIHE)=2808.701 E(IMPR)=69.008 E(VDW )=1786.962 E(ELEC)=-26991.067 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=82.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.776 E(kin)=34.294 temperature=1.963 | | Etotal =106.633 grad(E)=0.640 E(BOND)=15.294 E(ANGL)=18.977 | | E(DIHE)=2.645 E(IMPR)=4.529 E(VDW )=49.214 E(ELEC)=115.158 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=2.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20735.106 E(kin)=427.098 temperature=24.451 | | Etotal =-21162.205 grad(E)=8.021 E(BOND)=781.144 E(ANGL)=318.557 | | E(DIHE)=2810.574 E(IMPR)=67.030 E(VDW )=1788.635 E(ELEC)=-27016.694 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=82.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20753.095 E(kin)=432.994 temperature=24.789 | | Etotal =-21186.089 grad(E)=7.769 E(BOND)=777.180 E(ANGL)=308.953 | | E(DIHE)=2811.267 E(IMPR)=67.590 E(VDW )=1796.393 E(ELEC)=-27033.391 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=80.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.168 E(kin)=3.896 temperature=0.223 | | Etotal =10.276 grad(E)=0.084 E(BOND)=5.816 E(ANGL)=3.593 | | E(DIHE)=1.639 E(IMPR)=1.730 E(VDW )=7.097 E(ELEC)=15.619 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=1.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20697.554 E(kin)=452.528 temperature=25.907 | | Etotal =-21150.082 grad(E)=7.991 E(BOND)=783.638 E(ANGL)=312.807 | | E(DIHE)=2809.342 E(IMPR)=68.654 E(VDW )=1789.320 E(ELEC)=-27001.648 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=82.136 | | 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)=123.619 E(kin)=31.828 temperature=1.822 | | Etotal =94.797 grad(E)=0.570 E(BOND)=14.064 E(ANGL)=16.681 | | E(DIHE)=2.674 E(IMPR)=4.063 E(VDW )=42.963 E(ELEC)=101.700 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=2.317 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25936 -27.80923 -4.12819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21162.205 grad(E)=8.021 E(BOND)=781.144 E(ANGL)=318.557 | | E(DIHE)=2810.574 E(IMPR)=67.030 E(VDW )=1788.635 E(ELEC)=-27016.694 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=82.581 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21170.103 grad(E)=7.776 E(BOND)=777.476 E(ANGL)=315.233 | | E(DIHE)=2810.549 E(IMPR)=66.348 E(VDW )=1788.516 E(ELEC)=-27016.765 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=82.581 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21230.121 grad(E)=5.756 E(BOND)=748.677 E(ANGL)=290.334 | | E(DIHE)=2810.359 E(IMPR)=61.900 E(VDW )=1787.526 E(ELEC)=-27017.406 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=82.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.080 grad(E)=4.831 E(BOND)=709.787 E(ANGL)=267.608 | | E(DIHE)=2810.153 E(IMPR)=64.106 E(VDW )=1785.665 E(ELEC)=-27019.032 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=82.630 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21303.015 grad(E)=8.324 E(BOND)=688.342 E(ANGL)=261.828 | | E(DIHE)=2809.824 E(IMPR)=85.590 E(VDW )=1782.608 E(ELEC)=-27019.661 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=82.521 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21319.599 grad(E)=4.134 E(BOND)=694.929 E(ANGL)=263.385 | | E(DIHE)=2809.949 E(IMPR)=59.116 E(VDW )=1783.889 E(ELEC)=-27019.384 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=82.562 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21348.813 grad(E)=2.528 E(BOND)=682.084 E(ANGL)=255.408 | | E(DIHE)=2809.463 E(IMPR)=54.232 E(VDW )=1781.573 E(ELEC)=-27019.836 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=82.444 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21358.824 grad(E)=2.881 E(BOND)=678.229 E(ANGL)=251.277 | | E(DIHE)=2809.041 E(IMPR)=55.435 E(VDW )=1779.416 E(ELEC)=-27020.299 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=82.350 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21367.170 grad(E)=4.399 E(BOND)=675.264 E(ANGL)=247.120 | | E(DIHE)=2808.725 E(IMPR)=60.537 E(VDW )=1776.244 E(ELEC)=-27022.877 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=82.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21371.018 grad(E)=2.620 E(BOND)=675.454 E(ANGL)=247.996 | | E(DIHE)=2808.820 E(IMPR)=53.415 E(VDW )=1777.347 E(ELEC)=-27021.947 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=82.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21384.459 grad(E)=2.075 E(BOND)=672.125 E(ANGL)=244.401 | | E(DIHE)=2808.996 E(IMPR)=51.811 E(VDW )=1775.147 E(ELEC)=-27024.717 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=82.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21386.133 grad(E)=2.823 E(BOND)=671.659 E(ANGL)=243.348 | | E(DIHE)=2809.106 E(IMPR)=54.001 E(VDW )=1774.108 E(ELEC)=-27026.098 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=82.157 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.172 grad(E)=2.066 E(BOND)=670.752 E(ANGL)=239.247 | | E(DIHE)=2809.183 E(IMPR)=50.562 E(VDW )=1770.682 E(ELEC)=-27032.209 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=82.019 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21404.873 grad(E)=2.470 E(BOND)=671.490 E(ANGL)=238.899 | | E(DIHE)=2809.221 E(IMPR)=51.655 E(VDW )=1769.939 E(ELEC)=-27033.667 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=81.995 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21416.203 grad(E)=3.054 E(BOND)=672.288 E(ANGL)=234.873 | | E(DIHE)=2808.887 E(IMPR)=55.366 E(VDW )=1766.689 E(ELEC)=-27041.732 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=81.846 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21416.727 grad(E)=2.488 E(BOND)=671.628 E(ANGL)=235.249 | | E(DIHE)=2808.936 E(IMPR)=53.149 E(VDW )=1767.209 E(ELEC)=-27040.336 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=81.867 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21431.877 grad(E)=1.896 E(BOND)=673.086 E(ANGL)=231.907 | | E(DIHE)=2808.727 E(IMPR)=51.074 E(VDW )=1764.512 E(ELEC)=-27048.482 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=81.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21433.140 grad(E)=2.443 E(BOND)=675.013 E(ANGL)=231.438 | | E(DIHE)=2808.667 E(IMPR)=52.450 E(VDW )=1763.612 E(ELEC)=-27051.593 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=81.731 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21450.538 grad(E)=2.551 E(BOND)=675.328 E(ANGL)=229.449 | | E(DIHE)=2808.729 E(IMPR)=53.070 E(VDW )=1760.244 E(ELEC)=-27064.369 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=81.666 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21450.708 grad(E)=2.817 E(BOND)=675.840 E(ANGL)=229.617 | | E(DIHE)=2808.744 E(IMPR)=53.909 E(VDW )=1759.943 E(ELEC)=-27065.758 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=81.663 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21454.223 grad(E)=4.805 E(BOND)=679.901 E(ANGL)=231.085 | | E(DIHE)=2808.625 E(IMPR)=61.961 E(VDW )=1757.372 E(ELEC)=-27079.907 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=81.554 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21460.464 grad(E)=2.360 E(BOND)=676.773 E(ANGL)=229.737 | | E(DIHE)=2808.660 E(IMPR)=52.837 E(VDW )=1758.329 E(ELEC)=-27073.635 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=81.591 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21470.383 grad(E)=1.433 E(BOND)=676.130 E(ANGL)=228.455 | | E(DIHE)=2808.499 E(IMPR)=51.127 E(VDW )=1757.368 E(ELEC)=-27078.592 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=81.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21472.892 grad(E)=1.748 E(BOND)=677.482 E(ANGL)=228.358 | | E(DIHE)=2808.385 E(IMPR)=52.212 E(VDW )=1756.777 E(ELEC)=-27082.619 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=81.361 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21480.416 grad(E)=1.585 E(BOND)=676.918 E(ANGL)=227.224 | | E(DIHE)=2808.377 E(IMPR)=50.951 E(VDW )=1756.177 E(ELEC)=-27086.384 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=81.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21480.496 grad(E)=1.756 E(BOND)=677.053 E(ANGL)=227.218 | | E(DIHE)=2808.379 E(IMPR)=51.239 E(VDW )=1756.127 E(ELEC)=-27086.815 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=81.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21486.314 grad(E)=2.634 E(BOND)=675.689 E(ANGL)=226.014 | | E(DIHE)=2808.178 E(IMPR)=53.052 E(VDW )=1755.631 E(ELEC)=-27090.946 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=80.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21486.654 grad(E)=2.107 E(BOND)=675.704 E(ANGL)=226.087 | | E(DIHE)=2808.212 E(IMPR)=51.707 E(VDW )=1755.694 E(ELEC)=-27090.162 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=80.997 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21495.181 grad(E)=1.344 E(BOND)=674.070 E(ANGL)=225.505 | | E(DIHE)=2808.066 E(IMPR)=49.767 E(VDW )=1755.333 E(ELEC)=-27093.826 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=80.827 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21496.661 grad(E)=1.740 E(BOND)=674.044 E(ANGL)=225.926 | | E(DIHE)=2807.996 E(IMPR)=50.415 E(VDW )=1755.252 E(ELEC)=-27096.107 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=80.730 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21505.486 grad(E)=1.248 E(BOND)=672.003 E(ANGL)=225.580 | | E(DIHE)=2807.858 E(IMPR)=49.587 E(VDW )=1755.110 E(ELEC)=-27101.039 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=80.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21506.313 grad(E)=1.611 E(BOND)=672.237 E(ANGL)=226.010 | | E(DIHE)=2807.815 E(IMPR)=50.255 E(VDW )=1755.162 E(ELEC)=-27103.075 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=80.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21503.991 grad(E)=4.199 E(BOND)=672.977 E(ANGL)=226.350 | | E(DIHE)=2807.384 E(IMPR)=57.735 E(VDW )=1755.343 E(ELEC)=-27108.539 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=79.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21509.939 grad(E)=1.605 E(BOND)=671.853 E(ANGL)=225.791 | | E(DIHE)=2807.614 E(IMPR)=50.074 E(VDW )=1755.169 E(ELEC)=-27105.476 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=80.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.850 grad(E)=1.064 E(BOND)=671.314 E(ANGL)=225.231 | | E(DIHE)=2807.384 E(IMPR)=49.143 E(VDW )=1755.161 E(ELEC)=-27107.924 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=79.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21515.595 grad(E)=1.399 E(BOND)=671.555 E(ANGL)=225.314 | | E(DIHE)=2807.267 E(IMPR)=49.621 E(VDW )=1755.210 E(ELEC)=-27109.314 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=79.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21521.874 grad(E)=1.075 E(BOND)=670.834 E(ANGL)=224.373 | | E(DIHE)=2807.248 E(IMPR)=48.972 E(VDW )=1755.457 E(ELEC)=-27113.487 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=79.806 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21523.590 grad(E)=1.599 E(BOND)=671.424 E(ANGL)=224.371 | | E(DIHE)=2807.264 E(IMPR)=49.858 E(VDW )=1755.819 E(ELEC)=-27117.069 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=79.757 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21526.263 grad(E)=2.919 E(BOND)=673.943 E(ANGL)=224.953 | | E(DIHE)=2807.345 E(IMPR)=53.863 E(VDW )=1756.748 E(ELEC)=-27127.937 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=79.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21528.389 grad(E)=1.633 E(BOND)=672.401 E(ANGL)=224.359 | | E(DIHE)=2807.295 E(IMPR)=50.095 E(VDW )=1756.292 E(ELEC)=-27123.606 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=79.745 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21533.428 grad(E)=1.487 E(BOND)=673.831 E(ANGL)=224.487 | | E(DIHE)=2807.369 E(IMPR)=49.834 E(VDW )=1757.006 E(ELEC)=-27130.697 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=79.743 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21533.441 grad(E)=1.563 E(BOND)=673.964 E(ANGL)=224.531 | | E(DIHE)=2807.374 E(IMPR)=49.965 E(VDW )=1757.050 E(ELEC)=-27131.067 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=79.743 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21537.897 grad(E)=1.589 E(BOND)=675.189 E(ANGL)=224.161 | | E(DIHE)=2807.366 E(IMPR)=49.799 E(VDW )=1758.129 E(ELEC)=-27137.209 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=79.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21537.903 grad(E)=1.531 E(BOND)=675.113 E(ANGL)=224.153 | | E(DIHE)=2807.365 E(IMPR)=49.700 E(VDW )=1758.086 E(ELEC)=-27136.991 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=79.749 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21542.300 grad(E)=1.354 E(BOND)=675.845 E(ANGL)=223.243 | | E(DIHE)=2807.240 E(IMPR)=49.598 E(VDW )=1759.256 E(ELEC)=-27142.154 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=79.799 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21542.303 grad(E)=1.390 E(BOND)=675.891 E(ANGL)=223.234 | | E(DIHE)=2807.238 E(IMPR)=49.662 E(VDW )=1759.291 E(ELEC)=-27142.293 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=79.800 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21546.512 grad(E)=1.102 E(BOND)=676.481 E(ANGL)=222.458 | | E(DIHE)=2807.144 E(IMPR)=49.136 E(VDW )=1760.280 E(ELEC)=-27146.806 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=79.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21546.624 grad(E)=1.286 E(BOND)=676.770 E(ANGL)=222.422 | | E(DIHE)=2807.133 E(IMPR)=49.407 E(VDW )=1760.491 E(ELEC)=-27147.669 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=79.926 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21549.457 grad(E)=1.664 E(BOND)=677.394 E(ANGL)=222.213 | | E(DIHE)=2807.114 E(IMPR)=50.052 E(VDW )=1761.677 E(ELEC)=-27152.924 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=80.084 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21549.622 grad(E)=1.326 E(BOND)=677.140 E(ANGL)=222.165 | | E(DIHE)=2807.114 E(IMPR)=49.474 E(VDW )=1761.436 E(ELEC)=-27151.928 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=80.053 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21553.389 grad(E)=0.918 E(BOND)=676.954 E(ANGL)=222.220 | | E(DIHE)=2807.000 E(IMPR)=48.795 E(VDW )=1762.502 E(ELEC)=-27155.944 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=80.152 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21553.654 grad(E)=1.147 E(BOND)=677.172 E(ANGL)=222.443 | | E(DIHE)=2806.969 E(IMPR)=49.057 E(VDW )=1762.902 E(ELEC)=-27157.324 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=80.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21557.651 grad(E)=0.992 E(BOND)=675.511 E(ANGL)=221.973 | | E(DIHE)=2806.902 E(IMPR)=48.554 E(VDW )=1764.241 E(ELEC)=-27159.989 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=80.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21558.122 grad(E)=1.361 E(BOND)=675.150 E(ANGL)=222.062 | | E(DIHE)=2806.882 E(IMPR)=48.918 E(VDW )=1764.937 E(ELEC)=-27161.262 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=80.257 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21558.431 grad(E)=2.573 E(BOND)=673.913 E(ANGL)=221.831 | | E(DIHE)=2807.032 E(IMPR)=51.215 E(VDW )=1767.144 E(ELEC)=-27164.838 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=80.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21560.435 grad(E)=1.161 E(BOND)=674.217 E(ANGL)=221.730 | | E(DIHE)=2806.953 E(IMPR)=48.520 E(VDW )=1766.038 E(ELEC)=-27163.119 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=80.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-21562.847 grad(E)=0.744 E(BOND)=673.462 E(ANGL)=221.163 | | E(DIHE)=2806.959 E(IMPR)=48.200 E(VDW )=1766.878 E(ELEC)=-27164.727 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=80.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21563.406 grad(E)=0.968 E(BOND)=673.260 E(ANGL)=220.986 | | E(DIHE)=2806.973 E(IMPR)=48.541 E(VDW )=1767.554 E(ELEC)=-27165.952 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=80.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21565.668 grad(E)=1.005 E(BOND)=673.191 E(ANGL)=220.714 | | E(DIHE)=2806.840 E(IMPR)=48.796 E(VDW )=1768.840 E(ELEC)=-27169.182 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=80.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21565.688 grad(E)=1.107 E(BOND)=673.231 E(ANGL)=220.719 | | E(DIHE)=2806.827 E(IMPR)=48.953 E(VDW )=1768.981 E(ELEC)=-27169.523 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=80.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.638 grad(E)=1.220 E(BOND)=673.926 E(ANGL)=220.821 | | E(DIHE)=2806.761 E(IMPR)=49.380 E(VDW )=1770.506 E(ELEC)=-27174.014 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=80.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21567.681 grad(E)=1.055 E(BOND)=673.788 E(ANGL)=220.773 | | E(DIHE)=2806.768 E(IMPR)=49.130 E(VDW )=1770.306 E(ELEC)=-27173.443 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=80.140 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21570.278 grad(E)=0.712 E(BOND)=674.314 E(ANGL)=220.878 | | E(DIHE)=2806.690 E(IMPR)=48.638 E(VDW )=1771.523 E(ELEC)=-27177.235 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=80.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21570.878 grad(E)=0.964 E(BOND)=675.110 E(ANGL)=221.235 | | E(DIHE)=2806.644 E(IMPR)=48.894 E(VDW )=1772.501 E(ELEC)=-27180.127 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=80.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21573.539 grad(E)=1.172 E(BOND)=675.630 E(ANGL)=220.569 | | E(DIHE)=2806.614 E(IMPR)=48.945 E(VDW )=1774.586 E(ELEC)=-27184.699 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=79.956 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21573.539 grad(E)=1.169 E(BOND)=675.626 E(ANGL)=220.569 | | E(DIHE)=2806.614 E(IMPR)=48.942 E(VDW )=1774.581 E(ELEC)=-27184.688 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=79.957 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21574.643 grad(E)=1.604 E(BOND)=676.982 E(ANGL)=220.334 | | E(DIHE)=2806.556 E(IMPR)=49.421 E(VDW )=1776.827 E(ELEC)=-27189.587 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=79.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21575.217 grad(E)=0.916 E(BOND)=676.317 E(ANGL)=220.311 | | E(DIHE)=2806.574 E(IMPR)=48.565 E(VDW )=1775.979 E(ELEC)=-27187.781 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=79.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-21576.864 grad(E)=0.652 E(BOND)=676.576 E(ANGL)=220.257 | | E(DIHE)=2806.472 E(IMPR)=48.227 E(VDW )=1776.886 E(ELEC)=-27190.093 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=79.891 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21577.777 grad(E)=0.882 E(BOND)=677.513 E(ANGL)=220.518 | | E(DIHE)=2806.341 E(IMPR)=48.252 E(VDW )=1778.282 E(ELEC)=-27193.513 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=79.875 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21579.829 grad(E)=1.140 E(BOND)=677.911 E(ANGL)=220.801 | | E(DIHE)=2806.151 E(IMPR)=48.659 E(VDW )=1780.850 E(ELEC)=-27199.211 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=80.005 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21579.868 grad(E)=0.998 E(BOND)=677.799 E(ANGL)=220.725 | | E(DIHE)=2806.171 E(IMPR)=48.447 E(VDW )=1780.535 E(ELEC)=-27198.530 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=79.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21581.850 grad(E)=0.969 E(BOND)=677.590 E(ANGL)=220.747 | | E(DIHE)=2806.128 E(IMPR)=48.356 E(VDW )=1783.009 E(ELEC)=-27202.864 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=80.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21581.855 grad(E)=0.920 E(BOND)=677.577 E(ANGL)=220.729 | | E(DIHE)=2806.129 E(IMPR)=48.303 E(VDW )=1782.884 E(ELEC)=-27202.650 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=80.125 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.705 grad(E)=0.865 E(BOND)=676.936 E(ANGL)=220.536 | | E(DIHE)=2806.012 E(IMPR)=48.269 E(VDW )=1784.849 E(ELEC)=-27205.479 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=80.152 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21583.722 grad(E)=0.950 E(BOND)=676.907 E(ANGL)=220.543 | | E(DIHE)=2806.002 E(IMPR)=48.368 E(VDW )=1785.060 E(ELEC)=-27205.775 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=80.155 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.066 grad(E)=1.217 E(BOND)=676.508 E(ANGL)=220.417 | | E(DIHE)=2805.823 E(IMPR)=48.719 E(VDW )=1787.288 E(ELEC)=-27208.898 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=80.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21585.180 grad(E)=0.928 E(BOND)=676.522 E(ANGL)=220.392 | | E(DIHE)=2805.860 E(IMPR)=48.376 E(VDW )=1786.792 E(ELEC)=-27208.216 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=80.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21586.826 grad(E)=0.669 E(BOND)=676.362 E(ANGL)=220.328 | | E(DIHE)=2805.779 E(IMPR)=48.005 E(VDW )=1788.550 E(ELEC)=-27210.847 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=80.004 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21586.883 grad(E)=0.792 E(BOND)=676.402 E(ANGL)=220.362 | | E(DIHE)=2805.765 E(IMPR)=48.095 E(VDW )=1788.955 E(ELEC)=-27211.440 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=79.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21588.376 grad(E)=0.725 E(BOND)=676.172 E(ANGL)=220.437 | | E(DIHE)=2805.728 E(IMPR)=48.021 E(VDW )=1790.561 E(ELEC)=-27214.211 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=79.934 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21588.439 grad(E)=0.886 E(BOND)=676.195 E(ANGL)=220.515 | | E(DIHE)=2805.721 E(IMPR)=48.160 E(VDW )=1790.974 E(ELEC)=-27214.910 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=79.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.435 grad(E)=1.088 E(BOND)=676.134 E(ANGL)=220.775 | | E(DIHE)=2805.683 E(IMPR)=48.576 E(VDW )=1792.956 E(ELEC)=-27218.383 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=79.900 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21589.583 grad(E)=0.764 E(BOND)=676.082 E(ANGL)=220.661 | | E(DIHE)=2805.690 E(IMPR)=48.180 E(VDW )=1792.424 E(ELEC)=-27217.465 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=79.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21590.906 grad(E)=0.539 E(BOND)=675.850 E(ANGL)=220.541 | | E(DIHE)=2805.723 E(IMPR)=47.998 E(VDW )=1793.402 E(ELEC)=-27219.190 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=79.900 | | 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= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-21591.494 grad(E)=0.747 E(BOND)=675.937 E(ANGL)=220.641 | | E(DIHE)=2805.774 E(IMPR)=48.124 E(VDW )=1794.655 E(ELEC)=-27221.333 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=79.898 | | 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= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-21593.139 grad(E)=1.043 E(BOND)=676.482 E(ANGL)=219.981 | | E(DIHE)=2805.825 E(IMPR)=48.337 E(VDW )=1796.926 E(ELEC)=-27225.387 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=79.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21593.155 grad(E)=0.946 E(BOND)=676.389 E(ANGL)=220.010 | | E(DIHE)=2805.819 E(IMPR)=48.237 E(VDW )=1796.715 E(ELEC)=-27225.021 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=79.875 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.049 grad(E)=1.209 E(BOND)=677.665 E(ANGL)=219.571 | | E(DIHE)=2805.919 E(IMPR)=48.553 E(VDW )=1798.879 E(ELEC)=-27229.388 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=79.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21594.291 grad(E)=0.771 E(BOND)=677.172 E(ANGL)=219.652 | | E(DIHE)=2805.885 E(IMPR)=48.095 E(VDW )=1798.185 E(ELEC)=-27228.010 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=79.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-21595.439 grad(E)=0.530 E(BOND)=677.624 E(ANGL)=219.478 | | E(DIHE)=2805.936 E(IMPR)=47.946 E(VDW )=1799.209 E(ELEC)=-27230.351 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=79.876 | | 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= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-21595.862 grad(E)=0.723 E(BOND)=678.351 E(ANGL)=219.456 | | E(DIHE)=2805.996 E(IMPR)=48.145 E(VDW )=1800.339 E(ELEC)=-27232.872 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=79.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21597.062 grad(E)=0.956 E(BOND)=678.834 E(ANGL)=219.511 | | E(DIHE)=2805.929 E(IMPR)=48.422 E(VDW )=1802.330 E(ELEC)=-27236.848 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=79.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21597.083 grad(E)=0.842 E(BOND)=678.741 E(ANGL)=219.483 | | E(DIHE)=2805.936 E(IMPR)=48.297 E(VDW )=1802.097 E(ELEC)=-27236.392 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=79.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21598.211 grad(E)=0.776 E(BOND)=678.983 E(ANGL)=219.569 | | E(DIHE)=2805.820 E(IMPR)=48.357 E(VDW )=1803.885 E(ELEC)=-27239.653 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=80.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21598.217 grad(E)=0.718 E(BOND)=678.948 E(ANGL)=219.550 | | E(DIHE)=2805.828 E(IMPR)=48.301 E(VDW )=1803.756 E(ELEC)=-27239.422 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=80.084 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.433 grad(E)=0.516 E(BOND)=678.759 E(ANGL)=219.541 | | E(DIHE)=2805.697 E(IMPR)=48.092 E(VDW )=1804.977 E(ELEC)=-27241.374 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=80.142 | | 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= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.773 grad(E)=0.738 E(BOND)=678.803 E(ANGL)=219.679 | | E(DIHE)=2805.591 E(IMPR)=48.231 E(VDW )=1806.071 E(ELEC)=-27243.083 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=80.195 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21600.747 grad(E)=1.246 E(BOND)=678.605 E(ANGL)=219.806 | | E(DIHE)=2805.543 E(IMPR)=48.720 E(VDW )=1808.755 E(ELEC)=-27247.114 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=80.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21600.905 grad(E)=0.885 E(BOND)=678.576 E(ANGL)=219.714 | | E(DIHE)=2805.553 E(IMPR)=48.327 E(VDW )=1808.016 E(ELEC)=-27246.020 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=80.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.113 grad(E)=0.625 E(BOND)=678.460 E(ANGL)=219.809 | | E(DIHE)=2805.588 E(IMPR)=48.080 E(VDW )=1810.094 E(ELEC)=-27249.095 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=80.206 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21602.118 grad(E)=0.666 E(BOND)=678.470 E(ANGL)=219.828 | | E(DIHE)=2805.591 E(IMPR)=48.108 E(VDW )=1810.243 E(ELEC)=-27249.313 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=80.206 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.173 grad(E)=0.466 E(BOND)=678.247 E(ANGL)=219.699 | | E(DIHE)=2805.522 E(IMPR)=48.034 E(VDW )=1811.489 E(ELEC)=-27251.159 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=80.214 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.598 grad(E)=0.643 E(BOND)=678.282 E(ANGL)=219.727 | | E(DIHE)=2805.455 E(IMPR)=48.202 E(VDW )=1812.954 E(ELEC)=-27253.286 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=80.226 | | 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= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-21604.450 grad(E)=1.060 E(BOND)=677.898 E(ANGL)=219.449 | | E(DIHE)=2805.405 E(IMPR)=48.532 E(VDW )=1815.426 E(ELEC)=-27256.320 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=80.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21604.597 grad(E)=0.745 E(BOND)=677.927 E(ANGL)=219.472 | | E(DIHE)=2805.415 E(IMPR)=48.205 E(VDW )=1814.734 E(ELEC)=-27255.483 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=80.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21605.543 grad(E)=0.729 E(BOND)=677.721 E(ANGL)=219.218 | | E(DIHE)=2805.388 E(IMPR)=48.138 E(VDW )=1816.529 E(ELEC)=-27257.704 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=80.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21605.545 grad(E)=0.691 E(BOND)=677.720 E(ANGL)=219.224 | | E(DIHE)=2805.389 E(IMPR)=48.112 E(VDW )=1816.438 E(ELEC)=-27257.593 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=80.305 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.545 grad(E)=0.600 E(BOND)=677.805 E(ANGL)=219.026 | | E(DIHE)=2805.333 E(IMPR)=47.927 E(VDW )=1817.968 E(ELEC)=-27259.794 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=80.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21606.598 grad(E)=0.748 E(BOND)=677.881 E(ANGL)=219.000 | | E(DIHE)=2805.319 E(IMPR)=48.018 E(VDW )=1818.417 E(ELEC)=-27260.432 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=80.367 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.612 grad(E)=0.745 E(BOND)=678.471 E(ANGL)=218.986 | | E(DIHE)=2805.386 E(IMPR)=47.729 E(VDW )=1820.361 E(ELEC)=-27263.826 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=80.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.613 grad(E)=0.718 E(BOND)=678.443 E(ANGL)=218.981 | | E(DIHE)=2805.383 E(IMPR)=47.717 E(VDW )=1820.291 E(ELEC)=-27263.706 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=80.443 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.669 grad(E)=0.611 E(BOND)=678.940 E(ANGL)=219.094 | | E(DIHE)=2805.470 E(IMPR)=47.411 E(VDW )=1821.956 E(ELEC)=-27266.927 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=80.517 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.686 grad(E)=0.690 E(BOND)=679.040 E(ANGL)=219.131 | | E(DIHE)=2805.485 E(IMPR)=47.443 E(VDW )=1822.196 E(ELEC)=-27267.385 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=80.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21609.590 grad(E)=0.782 E(BOND)=679.075 E(ANGL)=219.065 | | E(DIHE)=2805.459 E(IMPR)=47.638 E(VDW )=1823.998 E(ELEC)=-27270.288 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=80.587 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21609.597 grad(E)=0.716 E(BOND)=679.056 E(ANGL)=219.059 | | E(DIHE)=2805.461 E(IMPR)=47.573 E(VDW )=1823.851 E(ELEC)=-27270.054 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=80.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.606 grad(E)=0.517 E(BOND)=678.922 E(ANGL)=218.820 | | E(DIHE)=2805.444 E(IMPR)=47.561 E(VDW )=1825.611 E(ELEC)=-27272.459 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=80.619 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21610.618 grad(E)=0.573 E(BOND)=678.933 E(ANGL)=218.811 | | E(DIHE)=2805.443 E(IMPR)=47.616 E(VDW )=1825.825 E(ELEC)=-27272.748 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=80.623 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.561 grad(E)=0.422 E(BOND)=678.940 E(ANGL)=218.556 | | E(DIHE)=2805.433 E(IMPR)=47.707 E(VDW )=1827.087 E(ELEC)=-27274.774 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=80.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.785 grad(E)=0.605 E(BOND)=679.138 E(ANGL)=218.474 | | E(DIHE)=2805.429 E(IMPR)=47.937 E(VDW )=1828.084 E(ELEC)=-27276.346 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=80.603 | | 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= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-21612.198 grad(E)=1.320 E(BOND)=679.429 E(ANGL)=218.764 | | E(DIHE)=2805.382 E(IMPR)=48.590 E(VDW )=1830.366 E(ELEC)=-27280.163 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=80.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21612.494 grad(E)=0.766 E(BOND)=679.248 E(ANGL)=218.602 | | E(DIHE)=2805.398 E(IMPR)=48.005 E(VDW )=1829.463 E(ELEC)=-27278.668 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=80.539 | | 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= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-21613.452 grad(E)=0.468 E(BOND)=679.256 E(ANGL)=218.855 | | E(DIHE)=2805.365 E(IMPR)=47.653 E(VDW )=1830.845 E(ELEC)=-27280.815 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=80.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21613.587 grad(E)=0.590 E(BOND)=679.366 E(ANGL)=219.068 | | E(DIHE)=2805.350 E(IMPR)=47.642 E(VDW )=1831.604 E(ELEC)=-27281.974 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=80.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.521 grad(E)=0.441 E(BOND)=679.035 E(ANGL)=218.973 | | E(DIHE)=2805.268 E(IMPR)=47.438 E(VDW )=1832.846 E(ELEC)=-27283.344 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=80.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.753 grad(E)=0.639 E(BOND)=678.932 E(ANGL)=219.004 | | E(DIHE)=2805.209 E(IMPR)=47.490 E(VDW )=1833.861 E(ELEC)=-27284.442 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=80.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21615.077 grad(E)=1.228 E(BOND)=678.744 E(ANGL)=218.828 | | E(DIHE)=2805.067 E(IMPR)=48.165 E(VDW )=1835.939 E(ELEC)=-27286.906 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=80.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21615.430 grad(E)=0.661 E(BOND)=678.746 E(ANGL)=218.849 | | E(DIHE)=2805.123 E(IMPR)=47.541 E(VDW )=1835.060 E(ELEC)=-27285.876 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=80.233 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.280 grad(E)=0.459 E(BOND)=678.736 E(ANGL)=218.624 | | E(DIHE)=2805.051 E(IMPR)=47.599 E(VDW )=1836.184 E(ELEC)=-27287.591 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=80.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.339 grad(E)=0.573 E(BOND)=678.798 E(ANGL)=218.584 | | E(DIHE)=2805.029 E(IMPR)=47.740 E(VDW )=1836.575 E(ELEC)=-27288.178 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=80.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.112 grad(E)=0.554 E(BOND)=679.032 E(ANGL)=218.549 | | E(DIHE)=2804.919 E(IMPR)=47.816 E(VDW )=1837.645 E(ELEC)=-27290.268 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=80.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.125 grad(E)=0.630 E(BOND)=679.092 E(ANGL)=218.560 | | E(DIHE)=2804.904 E(IMPR)=47.883 E(VDW )=1837.806 E(ELEC)=-27290.578 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=80.330 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.743 grad(E)=0.771 E(BOND)=679.417 E(ANGL)=218.683 | | E(DIHE)=2804.842 E(IMPR)=47.959 E(VDW )=1838.921 E(ELEC)=-27292.907 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=80.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.773 grad(E)=0.625 E(BOND)=679.333 E(ANGL)=218.645 | | E(DIHE)=2804.852 E(IMPR)=47.855 E(VDW )=1838.723 E(ELEC)=-27292.498 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=80.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.607 grad(E)=0.427 E(BOND)=679.542 E(ANGL)=218.583 | | E(DIHE)=2804.871 E(IMPR)=47.629 E(VDW )=1839.547 E(ELEC)=-27294.209 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=80.501 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21618.699 grad(E)=0.553 E(BOND)=679.719 E(ANGL)=218.607 | | E(DIHE)=2804.884 E(IMPR)=47.666 E(VDW )=1839.932 E(ELEC)=-27294.991 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=80.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21619.483 grad(E)=0.574 E(BOND)=679.799 E(ANGL)=218.400 | | E(DIHE)=2804.869 E(IMPR)=47.529 E(VDW )=1840.957 E(ELEC)=-27296.555 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=80.609 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21619.488 grad(E)=0.623 E(BOND)=679.822 E(ANGL)=218.392 | | E(DIHE)=2804.868 E(IMPR)=47.553 E(VDW )=1841.049 E(ELEC)=-27296.693 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=80.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.220 grad(E)=0.609 E(BOND)=680.027 E(ANGL)=218.311 | | E(DIHE)=2804.819 E(IMPR)=47.544 E(VDW )=1842.236 E(ELEC)=-27298.664 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=80.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21620.224 grad(E)=0.566 E(BOND)=680.002 E(ANGL)=218.310 | | E(DIHE)=2804.822 E(IMPR)=47.512 E(VDW )=1842.154 E(ELEC)=-27298.530 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=80.640 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.008 grad(E)=0.472 E(BOND)=680.270 E(ANGL)=218.362 | | E(DIHE)=2804.935 E(IMPR)=47.379 E(VDW )=1843.061 E(ELEC)=-27300.493 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=80.619 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21621.080 grad(E)=0.624 E(BOND)=680.446 E(ANGL)=218.429 | | E(DIHE)=2804.984 E(IMPR)=47.448 E(VDW )=1843.437 E(ELEC)=-27301.295 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=80.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21621.521 grad(E)=0.903 E(BOND)=681.015 E(ANGL)=218.600 | | E(DIHE)=2805.072 E(IMPR)=47.655 E(VDW )=1844.686 E(ELEC)=-27303.982 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=80.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21621.657 grad(E)=0.573 E(BOND)=680.785 E(ANGL)=218.517 | | E(DIHE)=2805.042 E(IMPR)=47.387 E(VDW )=1844.274 E(ELEC)=-27303.106 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=80.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.344 grad(E)=0.407 E(BOND)=680.848 E(ANGL)=218.419 | | E(DIHE)=2804.994 E(IMPR)=47.409 E(VDW )=1844.919 E(ELEC)=-27304.346 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=80.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.487 grad(E)=0.564 E(BOND)=680.998 E(ANGL)=218.413 | | E(DIHE)=2804.962 E(IMPR)=47.581 E(VDW )=1845.382 E(ELEC)=-27305.221 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=80.497 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21622.940 grad(E)=0.911 E(BOND)=680.713 E(ANGL)=218.271 | | E(DIHE)=2804.917 E(IMPR)=47.977 E(VDW )=1846.461 E(ELEC)=-27306.670 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=80.484 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21623.047 grad(E)=0.610 E(BOND)=680.762 E(ANGL)=218.287 | | E(DIHE)=2804.930 E(IMPR)=47.685 E(VDW )=1846.130 E(ELEC)=-27306.232 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=80.488 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.715 grad(E)=0.423 E(BOND)=680.344 E(ANGL)=218.223 | | E(DIHE)=2804.923 E(IMPR)=47.631 E(VDW )=1846.872 E(ELEC)=-27307.122 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=80.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21623.740 grad(E)=0.503 E(BOND)=680.277 E(ANGL)=218.230 | | E(DIHE)=2804.922 E(IMPR)=47.691 E(VDW )=1847.051 E(ELEC)=-27307.333 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=80.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21624.396 grad(E)=0.352 E(BOND)=680.098 E(ANGL)=218.296 | | E(DIHE)=2804.908 E(IMPR)=47.608 E(VDW )=1847.682 E(ELEC)=-27308.472 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=80.616 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21624.514 grad(E)=0.479 E(BOND)=680.070 E(ANGL)=218.396 | | E(DIHE)=2804.903 E(IMPR)=47.696 E(VDW )=1848.094 E(ELEC)=-27309.200 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=80.672 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21625.179 grad(E)=0.649 E(BOND)=680.314 E(ANGL)=218.401 | | E(DIHE)=2804.927 E(IMPR)=47.724 E(VDW )=1849.075 E(ELEC)=-27311.282 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=80.855 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21625.181 grad(E)=0.614 E(BOND)=680.291 E(ANGL)=218.394 | | E(DIHE)=2804.926 E(IMPR)=47.704 E(VDW )=1849.022 E(ELEC)=-27311.172 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=80.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.575 grad(E)=0.729 E(BOND)=680.561 E(ANGL)=218.326 | | E(DIHE)=2804.942 E(IMPR)=47.661 E(VDW )=1849.991 E(ELEC)=-27312.863 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=81.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21625.654 grad(E)=0.486 E(BOND)=680.451 E(ANGL)=218.326 | | E(DIHE)=2804.937 E(IMPR)=47.537 E(VDW )=1849.708 E(ELEC)=-27312.374 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=80.968 | | 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= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-21626.140 grad(E)=0.353 E(BOND)=680.357 E(ANGL)=218.115 | | E(DIHE)=2804.929 E(IMPR)=47.394 E(VDW )=1850.131 E(ELEC)=-27312.905 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=81.031 | | 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= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.459 grad(E)=0.472 E(BOND)=680.386 E(ANGL)=217.882 | | E(DIHE)=2804.922 E(IMPR)=47.307 E(VDW )=1850.862 E(ELEC)=-27313.803 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=81.142 | | 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= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21626.938 grad(E)=0.810 E(BOND)=680.636 E(ANGL)=217.604 | | E(DIHE)=2804.855 E(IMPR)=47.444 E(VDW )=1851.933 E(ELEC)=-27315.495 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=81.202 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21627.013 grad(E)=0.579 E(BOND)=680.526 E(ANGL)=217.652 | | E(DIHE)=2804.870 E(IMPR)=47.282 E(VDW )=1851.643 E(ELEC)=-27315.042 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=81.186 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.558 grad(E)=0.505 E(BOND)=680.917 E(ANGL)=217.584 | | E(DIHE)=2804.767 E(IMPR)=47.243 E(VDW )=1852.428 E(ELEC)=-27316.546 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=81.182 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.558 grad(E)=0.497 E(BOND)=680.909 E(ANGL)=217.583 | | E(DIHE)=2804.769 E(IMPR)=47.239 E(VDW )=1852.415 E(ELEC)=-27316.522 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=81.182 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21628.086 grad(E)=0.389 E(BOND)=681.188 E(ANGL)=217.600 | | E(DIHE)=2804.672 E(IMPR)=47.263 E(VDW )=1852.994 E(ELEC)=-27317.778 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=81.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21628.141 grad(E)=0.517 E(BOND)=681.354 E(ANGL)=217.634 | | E(DIHE)=2804.632 E(IMPR)=47.378 E(VDW )=1853.257 E(ELEC)=-27318.339 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=81.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21628.664 grad(E)=0.610 E(BOND)=681.546 E(ANGL)=217.625 | | E(DIHE)=2804.534 E(IMPR)=47.545 E(VDW )=1854.120 E(ELEC)=-27319.850 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=81.027 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21628.670 grad(E)=0.551 E(BOND)=681.516 E(ANGL)=217.618 | | E(DIHE)=2804.543 E(IMPR)=47.497 E(VDW )=1854.038 E(ELEC)=-27319.709 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=81.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.193 grad(E)=0.482 E(BOND)=681.489 E(ANGL)=217.542 | | E(DIHE)=2804.529 E(IMPR)=47.429 E(VDW )=1854.817 E(ELEC)=-27320.719 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=80.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21629.193 grad(E)=0.477 E(BOND)=681.488 E(ANGL)=217.542 | | E(DIHE)=2804.529 E(IMPR)=47.426 E(VDW )=1854.808 E(ELEC)=-27320.708 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=80.910 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.690 grad(E)=0.404 E(BOND)=681.288 E(ANGL)=217.501 | | E(DIHE)=2804.555 E(IMPR)=47.337 E(VDW )=1855.330 E(ELEC)=-27321.331 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=80.789 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21629.728 grad(E)=0.523 E(BOND)=681.253 E(ANGL)=217.509 | | E(DIHE)=2804.565 E(IMPR)=47.380 E(VDW )=1855.522 E(ELEC)=-27321.556 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=80.745 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.215 grad(E)=0.475 E(BOND)=681.169 E(ANGL)=217.726 | | E(DIHE)=2804.499 E(IMPR)=47.402 E(VDW )=1856.136 E(ELEC)=-27322.600 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=80.597 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21630.219 grad(E)=0.434 E(BOND)=681.166 E(ANGL)=217.703 | | E(DIHE)=2804.504 E(IMPR)=47.374 E(VDW )=1856.085 E(ELEC)=-27322.515 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=80.609 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.730 grad(E)=0.317 E(BOND)=681.147 E(ANGL)=217.883 | | E(DIHE)=2804.447 E(IMPR)=47.302 E(VDW )=1856.385 E(ELEC)=-27323.290 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=80.574 | | 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= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.907 grad(E)=0.464 E(BOND)=681.257 E(ANGL)=218.156 | | E(DIHE)=2804.392 E(IMPR)=47.338 E(VDW )=1856.700 E(ELEC)=-27324.084 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=80.539 | | 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= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-21631.119 grad(E)=0.972 E(BOND)=681.250 E(ANGL)=217.942 | | E(DIHE)=2804.373 E(IMPR)=47.845 E(VDW )=1857.136 E(ELEC)=-27325.095 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=80.591 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21631.313 grad(E)=0.543 E(BOND)=681.208 E(ANGL)=217.997 | | E(DIHE)=2804.379 E(IMPR)=47.442 E(VDW )=1856.954 E(ELEC)=-27324.684 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=80.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.826 grad(E)=0.354 E(BOND)=681.015 E(ANGL)=217.724 | | E(DIHE)=2804.362 E(IMPR)=47.420 E(VDW )=1857.175 E(ELEC)=-27325.014 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=80.626 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21631.863 grad(E)=0.439 E(BOND)=680.988 E(ANGL)=217.655 | | E(DIHE)=2804.357 E(IMPR)=47.480 E(VDW )=1857.256 E(ELEC)=-27325.129 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=80.647 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.297 grad(E)=0.411 E(BOND)=680.797 E(ANGL)=217.627 | | E(DIHE)=2804.331 E(IMPR)=47.393 E(VDW )=1857.459 E(ELEC)=-27325.476 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=80.701 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21632.316 grad(E)=0.505 E(BOND)=680.767 E(ANGL)=217.632 | | E(DIHE)=2804.325 E(IMPR)=47.428 E(VDW )=1857.513 E(ELEC)=-27325.564 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=80.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.710 grad(E)=0.527 E(BOND)=680.845 E(ANGL)=217.776 | | E(DIHE)=2804.286 E(IMPR)=47.334 E(VDW )=1857.797 E(ELEC)=-27326.368 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=80.781 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21632.717 grad(E)=0.463 E(BOND)=680.825 E(ANGL)=217.753 | | E(DIHE)=2804.290 E(IMPR)=47.312 E(VDW )=1857.763 E(ELEC)=-27326.276 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=80.773 | | 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 =-21633.177 grad(E)=0.309 E(BOND)=681.079 E(ANGL)=217.884 | | E(DIHE)=2804.247 E(IMPR)=47.149 E(VDW )=1857.954 E(ELEC)=-27327.140 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=80.810 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21633.249 grad(E)=0.408 E(BOND)=681.279 E(ANGL)=217.994 | | E(DIHE)=2804.224 E(IMPR)=47.155 E(VDW )=1858.068 E(ELEC)=-27327.644 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=80.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21633.734 grad(E)=0.390 E(BOND)=681.561 E(ANGL)=217.936 | | E(DIHE)=2804.184 E(IMPR)=47.097 E(VDW )=1858.280 E(ELEC)=-27328.508 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=80.853 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21633.748 grad(E)=0.462 E(BOND)=681.645 E(ANGL)=217.940 | | E(DIHE)=2804.177 E(IMPR)=47.122 E(VDW )=1858.324 E(ELEC)=-27328.682 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=80.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21633.926 grad(E)=0.802 E(BOND)=681.665 E(ANGL)=217.801 | | E(DIHE)=2804.182 E(IMPR)=47.382 E(VDW )=1858.564 E(ELEC)=-27329.195 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=80.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21634.052 grad(E)=0.454 E(BOND)=681.630 E(ANGL)=217.838 | | E(DIHE)=2804.179 E(IMPR)=47.134 E(VDW )=1858.468 E(ELEC)=-27328.995 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=80.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.476 grad(E)=0.299 E(BOND)=681.423 E(ANGL)=217.697 | | E(DIHE)=2804.179 E(IMPR)=47.157 E(VDW )=1858.580 E(ELEC)=-27329.135 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=80.824 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21634.585 grad(E)=0.396 E(BOND)=681.332 E(ANGL)=217.631 | | E(DIHE)=2804.181 E(IMPR)=47.274 E(VDW )=1858.677 E(ELEC)=-27329.247 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=80.804 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21635.023 grad(E)=0.415 E(BOND)=681.432 E(ANGL)=217.558 | | E(DIHE)=2804.114 E(IMPR)=47.371 E(VDW )=1858.734 E(ELEC)=-27329.828 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=80.779 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.026 grad(E)=0.448 E(BOND)=681.449 E(ANGL)=217.557 | | E(DIHE)=2804.109 E(IMPR)=47.397 E(VDW )=1858.739 E(ELEC)=-27329.876 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=80.778 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.398 grad(E)=0.516 E(BOND)=681.684 E(ANGL)=217.644 | | E(DIHE)=2804.060 E(IMPR)=47.282 E(VDW )=1858.755 E(ELEC)=-27330.513 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=80.785 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.408 grad(E)=0.442 E(BOND)=681.639 E(ANGL)=217.623 | | E(DIHE)=2804.066 E(IMPR)=47.261 E(VDW )=1858.752 E(ELEC)=-27330.427 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=80.784 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.816 grad(E)=0.383 E(BOND)=681.561 E(ANGL)=217.729 | | E(DIHE)=2804.034 E(IMPR)=47.087 E(VDW )=1858.708 E(ELEC)=-27330.646 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=80.810 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.821 grad(E)=0.423 E(BOND)=681.562 E(ANGL)=217.747 | | E(DIHE)=2804.031 E(IMPR)=47.092 E(VDW )=1858.704 E(ELEC)=-27330.671 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=80.813 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.169 grad(E)=0.476 E(BOND)=681.253 E(ANGL)=217.731 | | E(DIHE)=2804.045 E(IMPR)=47.084 E(VDW )=1858.574 E(ELEC)=-27330.563 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=80.853 | | 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 =-21636.171 grad(E)=0.440 E(BOND)=681.270 E(ANGL)=217.729 | | E(DIHE)=2804.044 E(IMPR)=47.068 E(VDW )=1858.583 E(ELEC)=-27330.571 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=80.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.539 grad(E)=0.380 E(BOND)=681.049 E(ANGL)=217.569 | | E(DIHE)=2804.114 E(IMPR)=47.002 E(VDW )=1858.398 E(ELEC)=-27330.401 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=80.890 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.540 grad(E)=0.400 E(BOND)=681.041 E(ANGL)=217.563 | | E(DIHE)=2804.118 E(IMPR)=47.009 E(VDW )=1858.388 E(ELEC)=-27330.391 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.763 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.663 E(NOE)= 21.958 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.763 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.663 E(NOE)= 21.958 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.763 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.663 E(NOE)= 21.958 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.033 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.763 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.663 E(NOE)= 21.958 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.776 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.962 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.033 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.247 E(NOE)= 3.053 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.291 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.211 E(NOE)= 2.234 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.557 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.207 E(NOE)= 2.135 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.763 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.663 E(NOE)= 21.958 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.343 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.243 E(NOE)= 2.941 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.924 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.949 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.149 E(NOE)= 1.103 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.985 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.776 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.050 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.962 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.229 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.317 E(NOE)= 5.033 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.627 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.177 E(NOE)= 1.563 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.643 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.123 E(NOE)= 0.751 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.193 E(NOE)= 1.861 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.247 E(NOE)= 3.053 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.296 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.390 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.910 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.140 E(NOE)= 0.978 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.264 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.592 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.571 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.151 E(NOE)= 1.137 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.482 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.122 E(NOE)= 0.744 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.499 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.199 E(NOE)= 1.981 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.658 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.178 E(NOE)= 1.580 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.350 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.178 E(NOE)= 1.591 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.529 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.766 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.291 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.211 E(NOE)= 2.234 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.201 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.161 E(NOE)= 1.294 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.557 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.207 E(NOE)= 2.135 ========== spectrum 1 restraint 1363 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.370 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.150 E(NOE)= 1.128 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.763 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.663 E(NOE)= 21.958 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.343 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.243 E(NOE)= 2.941 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.232 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.132 E(NOE)= 0.876 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.331976E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.655 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.655171 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 N | 21 CA ) 1.407 1.458 -0.051 0.657 250.000 ( 40 N | 40 CA ) 1.383 1.458 -0.075 1.400 250.000 ( 39 C | 40 N ) 1.278 1.329 -0.051 0.646 250.000 ( 80 N | 80 CA ) 1.394 1.458 -0.064 1.020 250.000 ( 97 N | 97 CA ) 1.408 1.458 -0.050 0.628 250.000 ( 98 N | 98 CA ) 1.403 1.458 -0.055 0.750 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186767E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 HA | 15 CA | 15 C ) 103.468 108.991 -5.524 0.465 50.000 ( 30 HN | 30 N | 30 CA ) 113.947 119.237 -5.290 0.426 50.000 ( 31 HN | 31 N | 31 CA ) 113.680 119.237 -5.557 0.470 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.027 109.283 -6.257 0.596 50.000 ( 30 C | 31 N | 31 HN ) 124.730 119.249 5.481 0.458 50.000 ( 38 HN | 38 N | 38 CA ) 112.905 119.237 -6.332 0.611 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.752 108.724 -5.972 0.543 50.000 ( 38 HG2 | 38 CG | 38 CD ) 113.886 108.724 5.162 0.406 50.000 ( 39 HB | 39 CB | 39 OG1 ) 115.168 108.693 6.475 0.639 50.000 ( 40 CA | 40 CB | 40 HB2 ) 102.793 109.283 -6.490 0.642 50.000 ( 45 N | 45 CA | 45 C ) 105.852 111.140 -5.288 2.129 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 102.693 109.500 -6.807 0.706 50.000 ( 98 CA | 98 CB | 98 HB1 ) 103.624 109.283 -5.659 0.488 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.532 109.283 -6.751 0.694 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 118.316 125.190 -6.874 0.720 50.000 ( 123 HN | 123 N | 123 CA ) 113.045 119.237 -6.192 0.584 50.000 ( 123 CB | 123 CG | 123 HG ) 101.322 109.249 -7.927 0.957 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.008 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.00832 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.910 180.000 -6.090 1.130 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.766 180.000 5.234 0.835 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -169.479 180.000 -10.521 3.372 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.373 180.000 -5.627 0.964 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.120 180.000 -5.880 1.053 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.809 180.000 -6.191 1.167 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 6 RMS deviation= 1.047 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.04667 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 6.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 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_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 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 SELRPN: 3900 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 SELRPN: 1960 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11700 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21778.701 grad(E)=2.505 E(BOND)=681.041 E(ANGL)=120.689 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1858.388 E(ELEC)=-27330.391 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 2 ------ stepsize= 0.3715 ----------------------- | Etotal =2662.033 grad(E)=108.137 E(BOND)=9487.871 E(ANGL)=15581.059 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=2392.868 E(ELEC)=-27691.335 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21778.803 grad(E)=2.508 E(BOND)=681.423 E(ANGL)=121.046 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1858.341 E(ELEC)=-27331.184 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21778.975 grad(E)=2.506 E(BOND)=681.347 E(ANGL)=120.928 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1858.234 E(ELEC)=-27331.055 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-21779.138 grad(E)=2.513 E(BOND)=681.321 E(ANGL)=120.721 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1858.004 E(ELEC)=-27330.756 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21779.681 grad(E)=2.507 E(BOND)=681.268 E(ANGL)=120.691 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1857.718 E(ELEC)=-27330.929 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-21780.015 grad(E)=2.511 E(BOND)=681.532 E(ANGL)=120.708 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1857.369 E(ELEC)=-27331.194 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-21779.651 grad(E)=2.599 E(BOND)=682.720 E(ANGL)=122.414 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1856.726 E(ELEC)=-27333.082 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-21780.302 grad(E)=2.514 E(BOND)=681.842 E(ANGL)=121.150 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1857.083 E(ELEC)=-27331.948 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21780.530 grad(E)=2.506 E(BOND)=681.214 E(ANGL)=120.692 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1856.734 E(ELEC)=-27330.741 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-21780.540 grad(E)=2.504 E(BOND)=681.293 E(ANGL)=120.750 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1856.791 E(ELEC)=-27330.946 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21780.637 grad(E)=2.504 E(BOND)=681.221 E(ANGL)=120.752 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1856.647 E(ELEC)=-27330.828 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 13 ------ stepsize= 0.0039 ----------------------- | Etotal =-21781.225 grad(E)=2.510 E(BOND)=680.742 E(ANGL)=120.803 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1855.405 E(ELEC)=-27329.746 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 14 ------ stepsize= 0.0026 ----------------------- | Etotal =-21781.337 grad(E)=2.523 E(BOND)=680.591 E(ANGL)=120.875 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1854.629 E(ELEC)=-27329.003 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-21781.428 grad(E)=2.561 E(BOND)=680.861 E(ANGL)=121.434 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1852.709 E(ELEC)=-27328.003 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-21781.760 grad(E)=2.514 E(BOND)=680.621 E(ANGL)=120.960 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1853.574 E(ELEC)=-27328.486 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-21781.993 grad(E)=2.504 E(BOND)=680.736 E(ANGL)=120.745 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1852.903 E(ELEC)=-27327.947 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21781.994 grad(E)=2.504 E(BOND)=680.723 E(ANGL)=120.752 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1852.933 E(ELEC)=-27327.972 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21782.068 grad(E)=2.503 E(BOND)=680.933 E(ANGL)=120.776 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1852.833 E(ELEC)=-27328.180 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 20 ------ stepsize= 0.0039 ----------------------- | Etotal =-21782.459 grad(E)=2.515 E(BOND)=682.981 E(ANGL)=121.082 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1851.953 E(ELEC)=-27330.045 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-21782.479 grad(E)=2.523 E(BOND)=683.618 E(ANGL)=121.200 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1851.710 E(ELEC)=-27330.578 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21782.830 grad(E)=2.519 E(BOND)=684.045 E(ANGL)=120.339 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1850.491 E(ELEC)=-27329.276 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-21782.859 grad(E)=2.512 E(BOND)=683.922 E(ANGL)=120.462 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1850.746 E(ELEC)=-27329.560 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-21783.151 grad(E)=2.507 E(BOND)=682.860 E(ANGL)=120.435 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1850.291 E(ELEC)=-27328.309 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-21783.360 grad(E)=2.507 E(BOND)=681.158 E(ANGL)=120.434 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1849.499 E(ELEC)=-27326.021 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 26 ------ stepsize= 0.0012 ----------------------- | Etotal =-21783.375 grad(E)=2.519 E(BOND)=680.852 E(ANGL)=121.946 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1848.790 E(ELEC)=-27326.534 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 27 ------ stepsize= -0.0006 ----------------------- | Etotal =-21783.494 grad(E)=2.505 E(BOND)=680.917 E(ANGL)=121.174 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1849.129 E(ELEC)=-27326.285 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21783.587 grad(E)=2.507 E(BOND)=679.648 E(ANGL)=120.551 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1848.770 E(ELEC)=-27324.128 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21783.588 grad(E)=2.508 E(BOND)=679.543 E(ANGL)=120.503 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1848.740 E(ELEC)=-27323.945 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-21783.759 grad(E)=2.506 E(BOND)=679.468 E(ANGL)=120.529 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1848.413 E(ELEC)=-27323.739 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 31 ------ stepsize= 0.0018 ----------------------- | Etotal =-21784.121 grad(E)=2.516 E(BOND)=679.389 E(ANGL)=120.736 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1846.941 E(ELEC)=-27322.758 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 32 ------ stepsize= 0.0009 ----------------------- | Etotal =-21784.628 grad(E)=2.506 E(BOND)=680.700 E(ANGL)=121.295 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1845.609 E(ELEC)=-27323.803 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21784.629 grad(E)=2.506 E(BOND)=680.622 E(ANGL)=121.265 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1845.667 E(ELEC)=-27323.755 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-21784.603 grad(E)=2.520 E(BOND)=679.101 E(ANGL)=119.497 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1845.318 E(ELEC)=-27320.092 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-21784.682 grad(E)=2.505 E(BOND)=679.927 E(ANGL)=120.418 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1845.510 E(ELEC)=-27322.107 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-21784.763 grad(E)=2.505 E(BOND)=680.362 E(ANGL)=120.389 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1845.410 E(ELEC)=-27322.495 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 37 ------ stepsize= 0.0033 ----------------------- | Etotal =-21785.244 grad(E)=2.507 E(BOND)=684.461 E(ANGL)=120.149 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1844.543 E(ELEC)=-27325.968 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 38 ------ stepsize= 0.0018 ----------------------- | Etotal =-21785.312 grad(E)=2.512 E(BOND)=686.837 E(ANGL)=120.040 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1844.094 E(ELEC)=-27327.854 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 39 ------ stepsize= 0.0014 ----------------------- | Etotal =-21785.436 grad(E)=2.545 E(BOND)=685.679 E(ANGL)=122.034 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1843.109 E(ELEC)=-27327.830 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 40 ------ stepsize= -0.0006 ----------------------- | Etotal =-21785.662 grad(E)=2.514 E(BOND)=686.041 E(ANGL)=121.049 | | E(DIHE)=2804.118 E(IMPR)=1.722 E(VDW )=1843.527 E(ELEC)=-27327.851 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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 | ------------------------------------------------------------------------------- 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 5860 X-PLOR> vector do (refx=x) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 809357 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 =-24028.957 grad(E)=2.321 E(BOND)=686.041 E(ANGL)=121.049 | | E(DIHE)=560.824 E(IMPR)=1.722 E(VDW )=1843.527 E(ELEC)=-27327.851 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=80.893 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24038.115 grad(E)=1.971 E(BOND)=681.560 E(ANGL)=121.259 | | E(DIHE)=561.043 E(IMPR)=1.815 E(VDW )=1841.884 E(ELEC)=-27330.226 | | E(HARM)=0.010 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=80.670 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24058.887 grad(E)=2.369 E(BOND)=674.003 E(ANGL)=128.618 | | E(DIHE)=562.259 E(IMPR)=2.465 E(VDW )=1834.148 E(ELEC)=-27341.932 | | E(HARM)=0.354 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=79.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24089.116 grad(E)=1.843 E(BOND)=667.538 E(ANGL)=148.499 | | E(DIHE)=562.489 E(IMPR)=4.454 E(VDW )=1825.087 E(ELEC)=-27373.738 | | E(HARM)=1.576 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=73.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24089.127 grad(E)=1.881 E(BOND)=667.796 E(ANGL)=149.016 | | E(DIHE)=562.495 E(IMPR)=4.503 E(VDW )=1824.928 E(ELEC)=-27374.349 | | E(HARM)=1.609 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=73.010 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24115.108 grad(E)=1.528 E(BOND)=662.103 E(ANGL)=153.475 | | E(DIHE)=563.374 E(IMPR)=7.094 E(VDW )=1813.205 E(ELEC)=-27387.834 | | E(HARM)=3.088 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=68.591 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24119.475 grad(E)=2.144 E(BOND)=664.731 E(ANGL)=159.310 | | E(DIHE)=564.006 E(IMPR)=9.141 E(VDW )=1806.557 E(ELEC)=-27396.158 | | E(HARM)=4.402 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=66.043 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24126.179 grad(E)=2.843 E(BOND)=678.793 E(ANGL)=174.451 | | E(DIHE)=565.158 E(IMPR)=15.890 E(VDW )=1787.838 E(ELEC)=-27428.244 | | E(HARM)=9.084 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=62.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24136.870 grad(E)=1.444 E(BOND)=664.469 E(ANGL)=165.494 | | E(DIHE)=564.621 E(IMPR)=12.696 E(VDW )=1795.457 E(ELEC)=-27414.450 | | E(HARM)=6.765 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=63.882 | | 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= 0.0004 ----------------------- | Etotal =-24148.041 grad(E)=1.109 E(BOND)=663.801 E(ANGL)=165.081 | | E(DIHE)=564.663 E(IMPR)=13.984 E(VDW )=1792.033 E(ELEC)=-27420.978 | | E(HARM)=7.723 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=63.159 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24150.114 grad(E)=1.505 E(BOND)=666.054 E(ANGL)=165.974 | | E(DIHE)=564.704 E(IMPR)=14.872 E(VDW )=1789.978 E(ELEC)=-27425.129 | | E(HARM)=8.430 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=62.722 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24161.391 grad(E)=1.479 E(BOND)=671.059 E(ANGL)=168.559 | | E(DIHE)=565.197 E(IMPR)=18.604 E(VDW )=1785.216 E(ELEC)=-27444.748 | | E(HARM)=11.383 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=60.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24161.623 grad(E)=1.284 E(BOND)=669.463 E(ANGL)=167.811 | | E(DIHE)=565.130 E(IMPR)=18.105 E(VDW )=1785.753 E(ELEC)=-27442.304 | | E(HARM)=10.969 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=60.709 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24172.253 grad(E)=0.994 E(BOND)=669.196 E(ANGL)=171.524 | | E(DIHE)=565.468 E(IMPR)=21.540 E(VDW )=1782.591 E(ELEC)=-27458.095 | | E(HARM)=14.071 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=59.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24173.428 grad(E)=1.291 E(BOND)=670.870 E(ANGL)=174.343 | | E(DIHE)=565.643 E(IMPR)=23.269 E(VDW )=1781.367 E(ELEC)=-27465.422 | | E(HARM)=15.707 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=58.327 | | 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= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24181.140 grad(E)=1.565 E(BOND)=664.386 E(ANGL)=181.199 | | E(DIHE)=566.198 E(IMPR)=27.372 E(VDW )=1781.399 E(ELEC)=-27482.210 | | E(HARM)=20.587 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=57.083 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24182.211 grad(E)=1.119 E(BOND)=664.235 E(ANGL)=178.807 | | E(DIHE)=566.045 E(IMPR)=26.262 E(VDW )=1781.270 E(ELEC)=-27477.869 | | E(HARM)=19.221 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=57.379 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24189.964 grad(E)=0.907 E(BOND)=661.207 E(ANGL)=182.711 | | E(DIHE)=566.420 E(IMPR)=27.317 E(VDW )=1781.710 E(ELEC)=-27489.644 | | E(HARM)=21.452 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=56.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24190.287 grad(E)=1.087 E(BOND)=661.372 E(ANGL)=184.060 | | E(DIHE)=566.518 E(IMPR)=27.596 E(VDW )=1781.872 E(ELEC)=-27492.569 | | E(HARM)=22.057 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=56.892 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24196.811 grad(E)=1.212 E(BOND)=660.105 E(ANGL)=185.093 | | E(DIHE)=567.032 E(IMPR)=29.396 E(VDW )=1779.775 E(ELEC)=-27502.136 | | E(HARM)=25.697 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=56.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24196.943 grad(E)=1.056 E(BOND)=659.645 E(ANGL)=184.768 | | E(DIHE)=566.965 E(IMPR)=29.164 E(VDW )=1780.005 E(ELEC)=-27500.955 | | E(HARM)=25.217 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=56.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24203.706 grad(E)=0.919 E(BOND)=660.626 E(ANGL)=184.713 | | E(DIHE)=567.296 E(IMPR)=30.684 E(VDW )=1776.644 E(ELEC)=-27511.123 | | E(HARM)=28.740 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=56.157 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24203.750 grad(E)=0.991 E(BOND)=661.001 E(ANGL)=184.847 | | E(DIHE)=567.327 E(IMPR)=30.824 E(VDW )=1776.373 E(ELEC)=-27512.009 | | E(HARM)=29.070 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=56.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24210.650 grad(E)=0.984 E(BOND)=661.710 E(ANGL)=186.074 | | E(DIHE)=567.633 E(IMPR)=30.600 E(VDW )=1773.025 E(ELEC)=-27519.524 | | E(HARM)=31.549 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=56.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24210.740 grad(E)=1.094 E(BOND)=662.242 E(ANGL)=186.413 | | E(DIHE)=567.675 E(IMPR)=30.582 E(VDW )=1772.633 E(ELEC)=-27520.471 | | E(HARM)=31.890 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=56.678 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24215.988 grad(E)=1.120 E(BOND)=663.170 E(ANGL)=188.230 | | E(DIHE)=568.149 E(IMPR)=30.341 E(VDW )=1769.727 E(ELEC)=-27529.779 | | E(HARM)=34.994 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=57.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24216.379 grad(E)=0.856 E(BOND)=662.007 E(ANGL)=187.546 | | E(DIHE)=568.045 E(IMPR)=30.373 E(VDW )=1770.281 E(ELEC)=-27527.843 | | E(HARM)=34.300 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=57.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24220.597 grad(E)=0.663 E(BOND)=661.541 E(ANGL)=188.412 | | E(DIHE)=568.373 E(IMPR)=31.001 E(VDW )=1768.747 E(ELEC)=-27534.184 | | E(HARM)=36.552 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=57.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-24221.084 grad(E)=0.847 E(BOND)=662.243 E(ANGL)=189.185 | | E(DIHE)=568.534 E(IMPR)=31.320 E(VDW )=1768.068 E(ELEC)=-27537.212 | | E(HARM)=37.686 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=57.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24223.463 grad(E)=1.171 E(BOND)=660.826 E(ANGL)=191.547 | | E(DIHE)=569.259 E(IMPR)=32.661 E(VDW )=1766.320 E(ELEC)=-27544.078 | | E(HARM)=41.521 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=56.548 | | 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= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-24224.227 grad(E)=0.763 E(BOND)=660.319 E(ANGL)=190.452 | | E(DIHE)=569.013 E(IMPR)=32.203 E(VDW )=1766.862 E(ELEC)=-27541.801 | | E(HARM)=40.208 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=56.813 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24227.627 grad(E)=0.596 E(BOND)=658.841 E(ANGL)=192.659 | | E(DIHE)=569.423 E(IMPR)=32.859 E(VDW )=1766.515 E(ELEC)=-27548.043 | | E(HARM)=42.121 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=56.337 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24227.935 grad(E)=0.769 E(BOND)=658.845 E(ANGL)=193.812 | | E(DIHE)=569.594 E(IMPR)=33.138 E(VDW )=1766.404 E(ELEC)=-27550.575 | | E(HARM)=42.931 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=56.155 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24230.478 grad(E)=0.929 E(BOND)=658.055 E(ANGL)=198.314 | | E(DIHE)=570.186 E(IMPR)=34.201 E(VDW )=1765.716 E(ELEC)=-27560.001 | | E(HARM)=45.959 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=55.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24230.716 grad(E)=0.719 E(BOND)=657.720 E(ANGL)=197.119 | | E(DIHE)=570.048 E(IMPR)=33.950 E(VDW )=1765.852 E(ELEC)=-27557.856 | | E(HARM)=45.246 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=55.797 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24233.550 grad(E)=0.584 E(BOND)=656.999 E(ANGL)=198.581 | | E(DIHE)=570.514 E(IMPR)=34.982 E(VDW )=1764.675 E(ELEC)=-27563.465 | | E(HARM)=47.462 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=55.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24233.665 grad(E)=0.686 E(BOND)=657.163 E(ANGL)=199.074 | | E(DIHE)=570.632 E(IMPR)=35.246 E(VDW )=1764.406 E(ELEC)=-27564.850 | | E(HARM)=48.031 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=55.141 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24236.069 grad(E)=0.744 E(BOND)=659.052 E(ANGL)=200.464 | | E(DIHE)=571.079 E(IMPR)=36.352 E(VDW )=1762.874 E(ELEC)=-27572.555 | | E(HARM)=50.380 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=54.636 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24236.109 grad(E)=0.661 E(BOND)=658.633 E(ANGL)=200.243 | | E(DIHE)=571.027 E(IMPR)=36.222 E(VDW )=1763.039 E(ELEC)=-27571.679 | | E(HARM)=50.103 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=54.689 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24238.693 grad(E)=0.616 E(BOND)=658.698 E(ANGL)=200.009 | | E(DIHE)=571.453 E(IMPR)=36.727 E(VDW )=1761.681 E(ELEC)=-27574.936 | | E(HARM)=51.742 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=54.478 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24290.436 grad(E)=0.619 E(BOND)=658.698 E(ANGL)=200.009 | | E(DIHE)=571.453 E(IMPR)=36.727 E(VDW )=1761.681 E(ELEC)=-27574.936 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=54.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0015 ----------------------- | Etotal =-24281.187 grad(E)=2.569 E(BOND)=667.112 E(ANGL)=204.366 | | E(DIHE)=571.658 E(IMPR)=36.953 E(VDW )=1761.067 E(ELEC)=-27580.299 | | E(HARM)=0.097 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=54.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24291.728 grad(E)=0.490 E(BOND)=658.068 E(ANGL)=200.643 | | E(DIHE)=571.500 E(IMPR)=36.780 E(VDW )=1761.507 E(ELEC)=-27576.321 | | E(HARM)=0.007 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=54.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24292.967 grad(E)=0.366 E(BOND)=657.166 E(ANGL)=200.847 | | E(DIHE)=571.527 E(IMPR)=36.817 E(VDW )=1761.497 E(ELEC)=-27576.893 | | E(HARM)=0.021 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=54.599 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24293.468 grad(E)=0.539 E(BOND)=656.657 E(ANGL)=201.316 | | E(DIHE)=571.559 E(IMPR)=36.866 E(VDW )=1761.499 E(ELEC)=-27577.551 | | E(HARM)=0.053 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=54.677 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24295.559 grad(E)=0.490 E(BOND)=655.584 E(ANGL)=201.682 | | E(DIHE)=571.651 E(IMPR)=37.049 E(VDW )=1761.210 E(ELEC)=-27579.264 | | E(HARM)=0.163 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=54.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24295.648 grad(E)=0.599 E(BOND)=655.587 E(ANGL)=201.887 | | E(DIHE)=571.675 E(IMPR)=37.099 E(VDW )=1761.146 E(ELEC)=-27579.697 | | E(HARM)=0.203 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=54.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24298.191 grad(E)=0.577 E(BOND)=655.624 E(ANGL)=202.153 | | E(DIHE)=571.777 E(IMPR)=37.466 E(VDW )=1759.971 E(ELEC)=-27582.839 | | E(HARM)=0.480 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=55.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24298.265 grad(E)=0.682 E(BOND)=655.876 E(ANGL)=202.316 | | E(DIHE)=571.799 E(IMPR)=37.545 E(VDW )=1759.747 E(ELEC)=-27583.471 | | E(HARM)=0.554 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=55.721 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24300.870 grad(E)=0.635 E(BOND)=657.243 E(ANGL)=202.060 | | E(DIHE)=571.880 E(IMPR)=38.155 E(VDW )=1758.545 E(ELEC)=-27587.851 | | E(HARM)=1.120 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=56.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24300.870 grad(E)=0.633 E(BOND)=657.234 E(ANGL)=202.059 | | E(DIHE)=571.879 E(IMPR)=38.153 E(VDW )=1758.548 E(ELEC)=-27587.838 | | E(HARM)=1.118 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=56.396 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24303.444 grad(E)=0.619 E(BOND)=658.761 E(ANGL)=202.491 | | E(DIHE)=572.054 E(IMPR)=38.928 E(VDW )=1757.774 E(ELEC)=-27593.405 | | E(HARM)=1.786 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=56.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24303.502 grad(E)=0.718 E(BOND)=659.268 E(ANGL)=202.639 | | E(DIHE)=572.085 E(IMPR)=39.069 E(VDW )=1757.649 E(ELEC)=-27594.380 | | E(HARM)=1.923 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=56.625 | | 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= 0.0006 ----------------------- | Etotal =-24306.441 grad(E)=0.614 E(BOND)=659.515 E(ANGL)=204.495 | | E(DIHE)=572.376 E(IMPR)=40.134 E(VDW )=1756.899 E(ELEC)=-27601.285 | | E(HARM)=2.990 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=56.701 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24306.486 grad(E)=0.690 E(BOND)=659.760 E(ANGL)=204.830 | | E(DIHE)=572.417 E(IMPR)=40.287 E(VDW )=1756.806 E(ELEC)=-27602.250 | | E(HARM)=3.162 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=56.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24309.983 grad(E)=0.608 E(BOND)=658.495 E(ANGL)=206.784 | | E(DIHE)=572.822 E(IMPR)=41.548 E(VDW )=1756.861 E(ELEC)=-27609.180 | | E(HARM)=4.579 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=56.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24310.246 grad(E)=0.779 E(BOND)=658.542 E(ANGL)=207.726 | | E(DIHE)=572.971 E(IMPR)=42.013 E(VDW )=1756.913 E(ELEC)=-27611.657 | | E(HARM)=5.162 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=56.450 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24312.896 grad(E)=0.810 E(BOND)=657.595 E(ANGL)=210.901 | | E(DIHE)=573.651 E(IMPR)=43.830 E(VDW )=1756.729 E(ELEC)=-27621.147 | | E(HARM)=7.658 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=56.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0002 ----------------------- | Etotal =-24313.151 grad(E)=0.602 E(BOND)=657.283 E(ANGL)=209.994 | | E(DIHE)=573.492 E(IMPR)=43.405 E(VDW )=1756.749 E(ELEC)=-27618.975 | | E(HARM)=7.035 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=56.095 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-24315.195 grad(E)=0.493 E(BOND)=656.565 E(ANGL)=210.687 | | E(DIHE)=573.822 E(IMPR)=43.987 E(VDW )=1756.090 E(ELEC)=-27621.957 | | E(HARM)=8.215 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=55.696 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24315.272 grad(E)=0.591 E(BOND)=656.647 E(ANGL)=210.930 | | E(DIHE)=573.902 E(IMPR)=44.127 E(VDW )=1755.943 E(ELEC)=-27622.661 | | E(HARM)=8.511 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=55.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24317.377 grad(E)=0.566 E(BOND)=656.715 E(ANGL)=212.308 | | E(DIHE)=574.242 E(IMPR)=44.661 E(VDW )=1754.812 E(ELEC)=-27627.291 | | E(HARM)=10.018 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=55.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24317.379 grad(E)=0.585 E(BOND)=656.761 E(ANGL)=212.371 | | E(DIHE)=574.254 E(IMPR)=44.680 E(VDW )=1754.774 E(ELEC)=-27627.452 | | E(HARM)=10.073 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=55.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24319.248 grad(E)=0.609 E(BOND)=657.358 E(ANGL)=214.176 | | E(DIHE)=574.691 E(IMPR)=45.116 E(VDW )=1753.245 E(ELEC)=-27632.329 | | E(HARM)=11.665 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=55.238 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24319.265 grad(E)=0.556 E(BOND)=657.195 E(ANGL)=213.979 | | E(DIHE)=574.652 E(IMPR)=45.076 E(VDW )=1753.374 E(ELEC)=-27631.904 | | E(HARM)=11.519 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=55.255 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24320.859 grad(E)=0.513 E(BOND)=657.925 E(ANGL)=214.971 | | E(DIHE)=575.041 E(IMPR)=45.315 E(VDW )=1752.208 E(ELEC)=-27635.605 | | E(HARM)=12.819 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=54.947 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24320.865 grad(E)=0.482 E(BOND)=657.827 E(ANGL)=214.889 | | E(DIHE)=575.018 E(IMPR)=45.300 E(VDW )=1752.276 E(ELEC)=-27635.382 | | E(HARM)=12.738 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=54.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24322.239 grad(E)=0.432 E(BOND)=657.805 E(ANGL)=215.406 | | E(DIHE)=575.267 E(IMPR)=45.375 E(VDW )=1751.741 E(ELEC)=-27637.959 | | E(HARM)=13.632 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=55.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24322.270 grad(E)=0.500 E(BOND)=657.916 E(ANGL)=215.543 | | E(DIHE)=575.311 E(IMPR)=45.392 E(VDW )=1751.653 E(ELEC)=-27638.412 | | E(HARM)=13.796 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=55.027 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24323.508 grad(E)=0.456 E(BOND)=657.147 E(ANGL)=216.183 | | E(DIHE)=575.617 E(IMPR)=45.443 E(VDW )=1751.419 E(ELEC)=-27640.792 | | E(HARM)=14.853 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=55.046 | | 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= -0.0001 ----------------------- | Etotal =-24323.529 grad(E)=0.400 E(BOND)=657.135 E(ANGL)=216.073 | | E(DIHE)=575.582 E(IMPR)=45.435 E(VDW )=1751.442 E(ELEC)=-27640.522 | | E(HARM)=14.729 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=55.043 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24324.458 grad(E)=0.352 E(BOND)=656.891 E(ANGL)=216.237 | | E(DIHE)=575.694 E(IMPR)=45.422 E(VDW )=1751.544 E(ELEC)=-27642.155 | | E(HARM)=15.291 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=55.010 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24324.486 grad(E)=0.414 E(BOND)=656.940 E(ANGL)=216.306 | | E(DIHE)=575.718 E(IMPR)=45.421 E(VDW )=1751.568 E(ELEC)=-27642.488 | | E(HARM)=15.410 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=55.006 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24325.469 grad(E)=0.377 E(BOND)=655.997 E(ANGL)=216.828 | | E(DIHE)=575.847 E(IMPR)=45.399 E(VDW )=1751.771 E(ELEC)=-27644.042 | | E(HARM)=16.073 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=55.190 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24325.469 grad(E)=0.386 E(BOND)=655.987 E(ANGL)=216.846 | | E(DIHE)=575.850 E(IMPR)=45.399 E(VDW )=1751.777 E(ELEC)=-27644.079 | | E(HARM)=16.090 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=55.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24326.302 grad(E)=0.397 E(BOND)=655.379 E(ANGL)=216.886 | | E(DIHE)=575.990 E(IMPR)=45.571 E(VDW )=1751.846 E(ELEC)=-27645.730 | | E(HARM)=16.662 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=55.439 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24326.303 grad(E)=0.388 E(BOND)=655.381 E(ANGL)=216.881 | | E(DIHE)=575.987 E(IMPR)=45.567 E(VDW )=1751.844 E(ELEC)=-27645.692 | | E(HARM)=16.648 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=55.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24327.084 grad(E)=0.359 E(BOND)=656.519 E(ANGL)=217.219 | | E(DIHE)=576.190 E(IMPR)=45.873 E(VDW )=1751.523 E(ELEC)=-27648.782 | | E(HARM)=17.229 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=55.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24327.086 grad(E)=0.341 E(BOND)=656.435 E(ANGL)=217.191 | | E(DIHE)=576.179 E(IMPR)=45.856 E(VDW )=1751.539 E(ELEC)=-27648.617 | | E(HARM)=17.197 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=55.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24327.757 grad(E)=0.324 E(BOND)=657.153 E(ANGL)=217.140 | | E(DIHE)=576.431 E(IMPR)=46.209 E(VDW )=1751.218 E(ELEC)=-27650.635 | | E(HARM)=17.618 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=55.449 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25999 -27.80952 -4.12784 velocity [A/ps] : -0.00516 -0.02014 0.00975 ang. mom. [amu A/ps] : -50717.07113 -46497.45473 -80804.25491 kin. ener. [Kcal/mol] : 0.18465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25999 -27.80952 -4.12784 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22605.171 E(kin)=1740.204 temperature=99.626 | | Etotal =-24345.375 grad(E)=0.365 E(BOND)=657.153 E(ANGL)=217.140 | | E(DIHE)=576.431 E(IMPR)=46.209 E(VDW )=1751.218 E(ELEC)=-27650.635 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=55.449 | | 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 809767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20539.460 E(kin)=1433.919 temperature=82.091 | | Etotal =-21973.379 grad(E)=16.536 E(BOND)=1313.909 E(ANGL)=640.562 | | E(DIHE)=595.468 E(IMPR)=72.065 E(VDW )=1765.802 E(ELEC)=-26857.027 | | E(HARM)=433.871 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=58.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21402.677 E(kin)=1408.535 temperature=80.638 | | Etotal =-22811.213 grad(E)=12.925 E(BOND)=1003.938 E(ANGL)=505.993 | | E(DIHE)=585.516 E(IMPR)=59.565 E(VDW )=1791.499 E(ELEC)=-27178.172 | | E(HARM)=360.359 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=56.574 | | 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)=662.075 E(kin)=177.205 temperature=10.145 | | Etotal =578.113 grad(E)=2.475 E(BOND)=109.687 E(ANGL)=99.782 | | E(DIHE)=5.641 E(IMPR)=6.803 E(VDW )=29.875 E(ELEC)=298.875 | | E(HARM)=147.466 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20862.029 E(kin)=1795.007 temperature=102.763 | | Etotal =-22657.037 grad(E)=15.147 E(BOND)=995.206 E(ANGL)=612.797 | | E(DIHE)=611.139 E(IMPR)=68.890 E(VDW )=1832.993 E(ELEC)=-27227.448 | | E(HARM)=388.482 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=57.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20621.508 E(kin)=1813.524 temperature=103.823 | | Etotal =-22435.033 grad(E)=14.717 E(BOND)=1077.740 E(ANGL)=597.940 | | E(DIHE)=605.133 E(IMPR)=73.444 E(VDW )=1792.278 E(ELEC)=-27073.423 | | E(HARM)=428.351 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=58.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.201 E(kin)=151.348 temperature=8.665 | | Etotal =222.827 grad(E)=1.782 E(BOND)=101.104 E(ANGL)=74.815 | | E(DIHE)=5.378 E(IMPR)=2.420 E(VDW )=21.705 E(ELEC)=146.582 | | E(HARM)=29.704 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=2.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21012.093 E(kin)=1611.030 temperature=92.231 | | Etotal =-22623.123 grad(E)=13.821 E(BOND)=1040.839 E(ANGL)=551.967 | | E(DIHE)=595.324 E(IMPR)=66.504 E(VDW )=1791.888 E(ELEC)=-27125.797 | | E(HARM)=394.355 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=57.415 | | 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 100 steps ----------------------- | E(kin)+E(total)=618.876 E(kin)=261.071 temperature=14.946 | | Etotal =476.772 grad(E)=2.335 E(BOND)=111.752 E(ANGL)=99.450 | | E(DIHE)=11.250 E(IMPR)=8.616 E(VDW )=26.114 E(ELEC)=241.142 | | E(HARM)=111.669 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=2.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20748.589 E(kin)=1766.593 temperature=101.137 | | Etotal =-22515.181 grad(E)=14.218 E(BOND)=1039.437 E(ANGL)=567.146 | | E(DIHE)=609.939 E(IMPR)=64.098 E(VDW )=1827.519 E(ELEC)=-27093.759 | | E(HARM)=404.823 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=61.565 | | 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)=-20803.224 E(kin)=1727.353 temperature=98.890 | | Etotal =-22530.577 grad(E)=14.336 E(BOND)=1069.991 E(ANGL)=569.401 | | E(DIHE)=610.982 E(IMPR)=63.524 E(VDW )=1829.974 E(ELEC)=-27141.460 | | E(HARM)=403.205 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=59.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.728 E(kin)=101.895 temperature=5.833 | | Etotal =105.236 grad(E)=1.295 E(BOND)=86.834 E(ANGL)=45.978 | | E(DIHE)=1.183 E(IMPR)=1.902 E(VDW )=5.802 E(ELEC)=44.664 | | E(HARM)=15.380 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=4.730 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20942.470 E(kin)=1649.804 temperature=94.450 | | Etotal =-22592.274 grad(E)=13.992 E(BOND)=1050.556 E(ANGL)=557.778 | | E(DIHE)=600.544 E(IMPR)=65.511 E(VDW )=1804.584 E(ELEC)=-27131.018 | | E(HARM)=397.305 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=58.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=515.520 E(kin)=227.830 temperature=13.043 | | Etotal =396.403 grad(E)=2.062 E(BOND)=105.014 E(ANGL)=85.824 | | E(DIHE)=11.804 E(IMPR)=7.257 E(VDW )=28.075 E(ELEC)=198.710 | | E(HARM)=91.704 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=3.495 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20817.871 E(kin)=1754.579 temperature=100.449 | | Etotal =-22572.449 grad(E)=14.207 E(BOND)=1036.793 E(ANGL)=569.691 | | E(DIHE)=598.090 E(IMPR)=61.707 E(VDW )=1790.984 E(ELEC)=-27104.221 | | E(HARM)=409.172 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=60.789 | | 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)=-20783.277 E(kin)=1759.583 temperature=100.735 | | Etotal =-22542.860 grad(E)=14.378 E(BOND)=1048.190 E(ANGL)=570.974 | | E(DIHE)=604.748 E(IMPR)=66.066 E(VDW )=1821.455 E(ELEC)=-27124.948 | | E(HARM)=404.538 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=61.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.335 E(kin)=71.298 temperature=4.082 | | Etotal =68.195 grad(E)=0.663 E(BOND)=70.875 E(ANGL)=22.298 | | E(DIHE)=3.395 E(IMPR)=1.704 E(VDW )=12.921 E(ELEC)=42.620 | | E(HARM)=13.098 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=1.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20902.672 E(kin)=1677.249 temperature=96.022 | | Etotal =-22579.920 grad(E)=14.089 E(BOND)=1049.965 E(ANGL)=561.077 | | E(DIHE)=601.595 E(IMPR)=65.650 E(VDW )=1808.802 E(ELEC)=-27129.501 | | E(HARM)=399.113 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=58.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=451.847 E(kin)=206.059 temperature=11.797 | | Etotal =345.647 grad(E)=1.824 E(BOND)=97.610 E(ANGL)=75.374 | | E(DIHE)=10.521 E(IMPR)=6.347 E(VDW )=26.196 E(ELEC)=173.423 | | E(HARM)=79.749 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=3.373 | | 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] : 38.26035 -27.80696 -4.12848 velocity [A/ps] : -0.01013 -0.03101 0.04806 ang. mom. [amu A/ps] : 15522.19954 43251.02024 -7205.56507 kin. ener. [Kcal/mol] : 1.18109 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26035 -27.80696 -4.12848 velocity [A/ps] : 0.04155 -0.02631 -0.00712 ang. mom. [amu A/ps] : 80175.08581 -15202.42174-217625.44738 kin. ener. [Kcal/mol] : 0.86469 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26035 -27.80696 -4.12848 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19480.446 E(kin)=3501.176 temperature=200.440 | | Etotal =-22981.621 grad(E)=13.854 E(BOND)=1036.793 E(ANGL)=569.691 | | E(DIHE)=598.090 E(IMPR)=61.707 E(VDW )=1790.984 E(ELEC)=-27104.221 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=60.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16905.313 E(kin)=3267.793 temperature=187.079 | | Etotal =-20173.105 grad(E)=22.717 E(BOND)=1865.604 E(ANGL)=1010.552 | | E(DIHE)=613.494 E(IMPR)=81.744 E(VDW )=1762.748 E(ELEC)=-26391.758 | | E(HARM)=811.980 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=66.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17950.049 E(kin)=3070.154 temperature=175.765 | | Etotal =-21020.203 grad(E)=20.268 E(BOND)=1501.646 E(ANGL)=892.490 | | E(DIHE)=604.033 E(IMPR)=72.195 E(VDW )=1807.596 E(ELEC)=-26664.419 | | E(HARM)=692.663 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=66.011 | | 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)=842.508 E(kin)=222.619 temperature=12.745 | | Etotal =717.692 grad(E)=1.838 E(BOND)=136.333 E(ANGL)=110.739 | | E(DIHE)=4.104 E(IMPR)=6.380 E(VDW )=60.102 E(ELEC)=315.684 | | E(HARM)=273.575 E(CDIH)=1.354 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 | ------------------------------------------------------------------------------- NBONDS: found 808715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17179.239 E(kin)=3538.107 temperature=202.555 | | Etotal =-20717.346 grad(E)=22.274 E(BOND)=1572.604 E(ANGL)=1032.825 | | E(DIHE)=623.036 E(IMPR)=80.001 E(VDW )=1898.583 E(ELEC)=-26733.443 | | E(HARM)=738.904 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=63.302 | | 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)=-16980.182 E(kin)=3547.553 temperature=203.096 | | Etotal =-20527.735 grad(E)=21.850 E(BOND)=1638.356 E(ANGL)=997.465 | | E(DIHE)=620.302 E(IMPR)=81.091 E(VDW )=1829.438 E(ELEC)=-26535.907 | | E(HARM)=771.351 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=62.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.054 E(kin)=126.192 temperature=7.224 | | Etotal =183.876 grad(E)=1.088 E(BOND)=115.630 E(ANGL)=68.679 | | E(DIHE)=2.610 E(IMPR)=2.993 E(VDW )=44.651 E(ELEC)=148.094 | | E(HARM)=29.229 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=4.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17465.116 E(kin)=3308.853 temperature=189.430 | | Etotal =-20773.969 grad(E)=21.059 E(BOND)=1570.001 E(ANGL)=944.977 | | E(DIHE)=612.167 E(IMPR)=76.643 E(VDW )=1818.517 E(ELEC)=-26600.163 | | E(HARM)=732.007 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=64.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=772.837 E(kin)=299.532 temperature=17.148 | | Etotal =578.859 grad(E)=1.704 E(BOND)=143.704 E(ANGL)=106.042 | | E(DIHE)=8.832 E(IMPR)=6.679 E(VDW )=54.058 E(ELEC)=254.800 | | E(HARM)=198.486 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17098.007 E(kin)=3440.922 temperature=196.991 | | Etotal =-20538.929 grad(E)=21.777 E(BOND)=1597.290 E(ANGL)=1002.720 | | E(DIHE)=613.431 E(IMPR)=80.150 E(VDW )=1813.818 E(ELEC)=-26478.684 | | E(HARM)=757.691 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=67.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17148.987 E(kin)=3476.494 temperature=199.027 | | Etotal =-20625.481 grad(E)=21.581 E(BOND)=1605.399 E(ANGL)=980.399 | | E(DIHE)=619.875 E(IMPR)=77.659 E(VDW )=1835.705 E(ELEC)=-26588.279 | | E(HARM)=771.870 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=64.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.738 E(kin)=93.772 temperature=5.368 | | Etotal =101.071 grad(E)=0.931 E(BOND)=96.711 E(ANGL)=52.481 | | E(DIHE)=2.814 E(IMPR)=1.757 E(VDW )=22.832 E(ELEC)=83.621 | | E(HARM)=23.206 E(CDIH)=2.337 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 150 steps ----------------------------- | E(kin)+E(total)=-17359.739 E(kin)=3364.734 temperature=192.629 | | Etotal =-20724.473 grad(E)=21.233 E(BOND)=1581.800 E(ANGL)=956.785 | | E(DIHE)=614.737 E(IMPR)=76.982 E(VDW )=1824.246 E(ELEC)=-26596.201 | | E(HARM)=745.295 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=64.315 | | 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)=648.825 E(kin)=262.658 temperature=15.037 | | Etotal =481.342 grad(E)=1.512 E(BOND)=131.009 E(ANGL)=93.239 | | E(DIHE)=8.237 E(IMPR)=5.568 E(VDW )=46.772 E(ELEC)=213.645 | | E(HARM)=163.699 E(CDIH)=1.846 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 809335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17226.843 E(kin)=3734.573 temperature=213.802 | | Etotal =-20961.417 grad(E)=19.963 E(BOND)=1490.613 E(ANGL)=903.783 | | E(DIHE)=607.886 E(IMPR)=75.643 E(VDW )=1840.798 E(ELEC)=-26676.335 | | E(HARM)=726.852 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=62.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17116.183 E(kin)=3522.248 temperature=201.647 | | Etotal =-20638.431 grad(E)=21.590 E(BOND)=1603.349 E(ANGL)=981.986 | | E(DIHE)=614.454 E(IMPR)=79.350 E(VDW )=1865.291 E(ELEC)=-26612.726 | | E(HARM)=755.518 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=66.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.017 E(kin)=81.620 temperature=4.673 | | Etotal =103.220 grad(E)=0.811 E(BOND)=101.940 E(ANGL)=46.106 | | E(DIHE)=2.038 E(IMPR)=1.840 E(VDW )=21.191 E(ELEC)=87.636 | | E(HARM)=11.273 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=3.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17298.850 E(kin)=3404.112 temperature=194.884 | | Etotal =-20702.963 grad(E)=21.322 E(BOND)=1587.188 E(ANGL)=963.085 | | E(DIHE)=614.666 E(IMPR)=77.574 E(VDW )=1834.508 E(ELEC)=-26600.332 | | E(HARM)=747.851 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=64.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=572.060 E(kin)=240.955 temperature=13.795 | | Etotal =421.686 grad(E)=1.380 E(BOND)=124.730 E(ANGL)=84.680 | | E(DIHE)=7.207 E(IMPR)=5.015 E(VDW )=45.485 E(ELEC)=190.275 | | E(HARM)=141.948 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=3.587 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25876 -27.80950 -4.12786 velocity [A/ps] : 0.02621 -0.05936 -0.00233 ang. mom. [amu A/ps] : -34778.14324-192672.35447-120539.56278 kin. ener. [Kcal/mol] : 1.47631 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25876 -27.80950 -4.12786 velocity [A/ps] : -0.01186 0.00148 -0.03428 ang. mom. [amu A/ps] : 163611.25952 65448.92289 -98547.85273 kin. ener. [Kcal/mol] : 0.46157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25876 -27.80950 -4.12786 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16477.427 E(kin)=5210.842 temperature=298.318 | | Etotal =-21688.269 grad(E)=19.454 E(BOND)=1490.613 E(ANGL)=903.783 | | E(DIHE)=607.886 E(IMPR)=75.643 E(VDW )=1840.798 E(ELEC)=-26676.335 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=62.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13271.197 E(kin)=4975.361 temperature=284.837 | | Etotal =-18246.558 grad(E)=27.446 E(BOND)=2277.020 E(ANGL)=1427.283 | | E(DIHE)=628.308 E(IMPR)=108.366 E(VDW )=1765.052 E(ELEC)=-25736.195 | | E(HARM)=1189.343 E(CDIH)=9.043 E(NCS )=0.000 E(NOE )=85.222 | | 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)=-14578.004 E(kin)=4711.547 temperature=269.734 | | Etotal =-19289.551 grad(E)=25.057 E(BOND)=1977.887 E(ANGL)=1263.426 | | E(DIHE)=617.156 E(IMPR)=90.056 E(VDW )=1833.896 E(ELEC)=-26149.996 | | E(HARM)=996.770 E(CDIH)=8.880 E(NCS )=0.000 E(NOE )=72.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1057.051 E(kin)=271.366 temperature=15.536 | | Etotal =904.717 grad(E)=1.657 E(BOND)=163.930 E(ANGL)=122.964 | | E(DIHE)=5.801 E(IMPR)=9.432 E(VDW )=90.726 E(ELEC)=351.642 | | E(HARM)=394.741 E(CDIH)=1.830 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 807977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13399.428 E(kin)=5359.533 temperature=306.830 | | Etotal =-18758.961 grad(E)=27.062 E(BOND)=2112.765 E(ANGL)=1492.829 | | E(DIHE)=637.564 E(IMPR)=107.517 E(VDW )=1897.919 E(ELEC)=-26199.482 | | E(HARM)=1125.595 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=56.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13217.042 E(kin)=5272.276 temperature=301.835 | | Etotal =-18489.317 grad(E)=26.859 E(BOND)=2156.034 E(ANGL)=1427.675 | | E(DIHE)=634.562 E(IMPR)=108.026 E(VDW )=1818.665 E(ELEC)=-25872.296 | | E(HARM)=1164.457 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=64.019 | | 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)=95.556 E(kin)=133.498 temperature=7.643 | | Etotal =176.929 grad(E)=0.790 E(BOND)=104.718 E(ANGL)=61.201 | | E(DIHE)=3.308 E(IMPR)=3.203 E(VDW )=39.958 E(ELEC)=148.141 | | E(HARM)=24.279 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=7.060 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13897.523 E(kin)=4991.911 temperature=285.784 | | Etotal =-18889.434 grad(E)=25.958 E(BOND)=2066.961 E(ANGL)=1345.551 | | E(DIHE)=625.859 E(IMPR)=99.041 E(VDW )=1826.281 E(ELEC)=-26011.146 | | E(HARM)=1080.614 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=68.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1013.064 E(kin)=352.611 temperature=20.187 | | Etotal =764.854 grad(E)=1.580 E(BOND)=163.870 E(ANGL)=127.190 | | E(DIHE)=9.901 E(IMPR)=11.417 E(VDW )=70.512 E(ELEC)=303.444 | | E(HARM)=291.950 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=7.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13381.248 E(kin)=5156.988 temperature=295.235 | | Etotal =-18538.237 grad(E)=26.804 E(BOND)=2259.280 E(ANGL)=1376.791 | | E(DIHE)=646.006 E(IMPR)=96.508 E(VDW )=1907.704 E(ELEC)=-26042.432 | | E(HARM)=1137.433 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=70.835 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13463.868 E(kin)=5231.016 temperature=299.473 | | Etotal =-18694.885 grad(E)=26.536 E(BOND)=2141.210 E(ANGL)=1393.409 | | E(DIHE)=637.281 E(IMPR)=94.634 E(VDW )=1898.865 E(ELEC)=-26071.204 | | E(HARM)=1128.418 E(CDIH)=12.383 E(NCS )=0.000 E(NOE )=70.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.733 E(kin)=109.542 temperature=6.271 | | Etotal =124.419 grad(E)=0.738 E(BOND)=91.557 E(ANGL)=53.256 | | E(DIHE)=3.073 E(IMPR)=3.622 E(VDW )=19.028 E(ELEC)=57.853 | | E(HARM)=10.699 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13752.971 E(kin)=5071.613 temperature=290.347 | | Etotal =-18824.584 grad(E)=26.151 E(BOND)=2091.711 E(ANGL)=1361.503 | | E(DIHE)=629.666 E(IMPR)=97.572 E(VDW )=1850.476 E(ELEC)=-26031.165 | | E(HARM)=1096.548 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=68.837 | | 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 150 steps ----------------------- | E(kin)+E(total)=852.725 E(kin)=315.586 temperature=18.067 | | Etotal =635.273 grad(E)=1.385 E(BOND)=148.060 E(ANGL)=110.631 | | E(DIHE)=9.874 E(IMPR)=9.777 E(VDW )=67.868 E(ELEC)=251.600 | | E(HARM)=239.519 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=6.743 | | 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 809074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13515.586 E(kin)=5494.386 temperature=314.551 | | Etotal =-19009.972 grad(E)=25.000 E(BOND)=1921.107 E(ANGL)=1345.344 | | E(DIHE)=640.027 E(IMPR)=93.067 E(VDW )=1868.030 E(ELEC)=-26033.309 | | E(HARM)=1085.980 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=58.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13405.220 E(kin)=5270.366 temperature=301.726 | | Etotal =-18675.586 grad(E)=26.545 E(BOND)=2124.651 E(ANGL)=1396.855 | | E(DIHE)=636.632 E(IMPR)=96.190 E(VDW )=1890.938 E(ELEC)=-26043.658 | | E(HARM)=1137.975 E(CDIH)=10.153 E(NCS )=0.000 E(NOE )=74.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.280 E(kin)=100.785 temperature=5.770 | | Etotal =122.347 grad(E)=0.713 E(BOND)=100.209 E(ANGL)=48.069 | | E(DIHE)=4.615 E(IMPR)=4.035 E(VDW )=15.661 E(ELEC)=63.861 | | E(HARM)=26.346 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=7.684 | | 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)=-13666.034 E(kin)=5121.301 temperature=293.192 | | Etotal =-18787.335 grad(E)=26.249 E(BOND)=2099.946 E(ANGL)=1370.341 | | E(DIHE)=631.408 E(IMPR)=97.227 E(VDW )=1860.591 E(ELEC)=-26034.288 | | E(HARM)=1106.905 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=70.297 | | 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 200 steps ----------------------- | E(kin)+E(total)=754.184 E(kin)=290.933 temperature=16.656 | | Etotal =557.301 grad(E)=1.263 E(BOND)=138.402 E(ANGL)=99.957 | | E(DIHE)=9.357 E(IMPR)=8.725 E(VDW )=61.829 E(ELEC)=220.286 | | E(HARM)=208.620 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=7.434 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.25850 -27.80747 -4.12855 velocity [A/ps] : 0.02218 -0.00209 -0.01328 ang. mom. [amu A/ps] : -543.11977 341706.02632 20353.88139 kin. ener. [Kcal/mol] : 0.23549 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.25850 -27.80747 -4.12855 velocity [A/ps] : -0.07723 0.01572 0.01752 ang. mom. [amu A/ps] : 236977.13651 169056.69234 -81632.02873 kin. ener. [Kcal/mol] : 2.28265 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.25850 -27.80747 -4.12855 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12896.559 E(kin)=7199.393 temperature=412.161 | | Etotal =-20095.952 grad(E)=24.481 E(BOND)=1921.107 E(ANGL)=1345.344 | | E(DIHE)=640.027 E(IMPR)=93.067 E(VDW )=1868.030 E(ELEC)=-26033.309 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=58.443 | | 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 808243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9322.361 E(kin)=6733.070 temperature=385.465 | | Etotal =-16055.432 grad(E)=31.953 E(BOND)=2810.264 E(ANGL)=1929.143 | | E(DIHE)=658.118 E(IMPR)=124.135 E(VDW )=1766.117 E(ELEC)=-25069.851 | | E(HARM)=1644.872 E(CDIH)=10.363 E(NCS )=0.000 E(NOE )=71.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10881.011 E(kin)=6394.453 temperature=366.079 | | Etotal =-17275.464 grad(E)=29.613 E(BOND)=2496.976 E(ANGL)=1700.628 | | E(DIHE)=643.863 E(IMPR)=107.775 E(VDW )=1900.790 E(ELEC)=-25565.498 | | E(HARM)=1353.972 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=74.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1217.108 E(kin)=302.107 temperature=17.295 | | Etotal =1098.392 grad(E)=1.651 E(BOND)=174.193 E(ANGL)=165.765 | | E(DIHE)=5.733 E(IMPR)=10.786 E(VDW )=124.985 E(ELEC)=387.782 | | E(HARM)=555.237 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=5.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9649.378 E(kin)=6935.807 temperature=397.071 | | Etotal =-16585.185 grad(E)=31.703 E(BOND)=2642.248 E(ANGL)=1923.458 | | E(DIHE)=653.522 E(IMPR)=111.305 E(VDW )=1962.679 E(ELEC)=-25468.118 | | E(HARM)=1517.855 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=59.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9442.035 E(kin)=7046.561 temperature=403.412 | | Etotal =-16488.596 grad(E)=31.227 E(BOND)=2694.992 E(ANGL)=1851.244 | | E(DIHE)=649.621 E(IMPR)=116.751 E(VDW )=1806.865 E(ELEC)=-25214.140 | | E(HARM)=1521.442 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=73.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.706 E(kin)=130.205 temperature=7.454 | | Etotal =202.200 grad(E)=0.851 E(BOND)=140.546 E(ANGL)=83.887 | | E(DIHE)=2.728 E(IMPR)=6.170 E(VDW )=68.954 E(ELEC)=161.792 | | E(HARM)=36.707 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=7.189 | | 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)=-10161.523 E(kin)=6720.507 temperature=384.746 | | Etotal =-16882.030 grad(E)=30.420 E(BOND)=2595.984 E(ANGL)=1775.936 | | E(DIHE)=646.742 E(IMPR)=112.263 E(VDW )=1853.828 E(ELEC)=-25389.819 | | E(HARM)=1437.707 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=73.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1126.875 E(kin)=400.528 temperature=22.930 | | Etotal =882.307 grad(E)=1.541 E(BOND)=186.684 E(ANGL)=151.423 | | E(DIHE)=5.333 E(IMPR)=9.866 E(VDW )=111.326 E(ELEC)=345.165 | | E(HARM)=402.280 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=6.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9528.555 E(kin)=6943.442 temperature=397.508 | | Etotal =-16471.996 grad(E)=31.174 E(BOND)=2634.756 E(ANGL)=1817.721 | | E(DIHE)=643.335 E(IMPR)=119.645 E(VDW )=1826.003 E(ELEC)=-25129.816 | | E(HARM)=1514.136 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=96.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9646.077 E(kin)=6965.626 temperature=398.778 | | Etotal =-16611.703 grad(E)=30.931 E(BOND)=2642.126 E(ANGL)=1815.729 | | E(DIHE)=646.794 E(IMPR)=104.518 E(VDW )=1886.092 E(ELEC)=-25310.672 | | E(HARM)=1518.872 E(CDIH)=11.546 E(NCS )=0.000 E(NOE )=73.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.456 E(kin)=83.789 temperature=4.797 | | Etotal =109.125 grad(E)=0.655 E(BOND)=97.726 E(ANGL)=70.177 | | E(DIHE)=2.673 E(IMPR)=6.668 E(VDW )=49.100 E(ELEC)=104.798 | | E(HARM)=35.205 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9989.708 E(kin)=6802.213 temperature=389.423 | | Etotal =-16791.921 grad(E)=30.591 E(BOND)=2611.365 E(ANGL)=1789.200 | | E(DIHE)=646.759 E(IMPR)=109.681 E(VDW )=1864.583 E(ELEC)=-25363.437 | | E(HARM)=1464.762 E(CDIH)=11.494 E(NCS )=0.000 E(NOE )=73.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=952.079 E(kin)=350.200 temperature=20.049 | | Etotal =734.292 grad(E)=1.336 E(BOND)=163.983 E(ANGL)=131.451 | | E(DIHE)=4.620 E(IMPR)=9.646 E(VDW )=96.422 E(ELEC)=290.652 | | E(HARM)=331.305 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=7.945 | | 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 807358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9851.487 E(kin)=7222.331 temperature=413.475 | | Etotal =-17073.818 grad(E)=29.543 E(BOND)=2482.291 E(ANGL)=1723.445 | | E(DIHE)=640.537 E(IMPR)=104.304 E(VDW )=1877.973 E(ELEC)=-25393.200 | | E(HARM)=1405.226 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=70.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9669.512 E(kin)=7046.811 temperature=403.426 | | Etotal =-16716.323 grad(E)=30.856 E(BOND)=2632.576 E(ANGL)=1819.485 | | E(DIHE)=640.459 E(IMPR)=103.424 E(VDW )=1861.639 E(ELEC)=-25344.623 | | E(HARM)=1481.285 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=77.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.954 E(kin)=81.565 temperature=4.670 | | Etotal =132.245 grad(E)=0.713 E(BOND)=109.824 E(ANGL)=67.973 | | E(DIHE)=3.643 E(IMPR)=6.600 E(VDW )=18.629 E(ELEC)=97.265 | | E(HARM)=36.335 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=8.343 | | 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)=-9909.659 E(kin)=6863.363 temperature=392.924 | | Etotal =-16773.021 grad(E)=30.657 E(BOND)=2616.668 E(ANGL)=1796.771 | | E(DIHE)=645.184 E(IMPR)=108.117 E(VDW )=1863.847 E(ELEC)=-25358.733 | | E(HARM)=1468.893 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=74.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=837.364 E(kin)=323.823 temperature=18.539 | | Etotal =640.182 grad(E)=1.216 E(BOND)=152.537 E(ANGL)=119.526 | | E(DIHE)=5.174 E(IMPR)=9.382 E(VDW )=84.032 E(ELEC)=256.497 | | E(HARM)=287.583 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=8.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26069 -27.80749 -4.12414 velocity [A/ps] : 0.07741 0.02182 0.03511 ang. mom. [amu A/ps] : 135425.90409-102160.78910 51052.33003 kin. ener. [Kcal/mol] : 2.69680 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2279 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26069 -27.80749 -4.12414 velocity [A/ps] : 0.01157 -0.00773 0.02122 ang. mom. [amu A/ps] :-121479.18329 -35364.12578 5751.35557 kin. ener. [Kcal/mol] : 0.22548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26069 -27.80749 -4.12414 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9686.525 E(kin)=8792.520 temperature=503.367 | | Etotal =-18479.044 grad(E)=28.991 E(BOND)=2482.291 E(ANGL)=1723.445 | | E(DIHE)=640.537 E(IMPR)=104.304 E(VDW )=1877.973 E(ELEC)=-25393.200 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=70.965 | | 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 807577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5520.720 E(kin)=8451.201 temperature=483.827 | | Etotal =-13971.921 grad(E)=35.702 E(BOND)=3464.100 E(ANGL)=2230.700 | | E(DIHE)=653.291 E(IMPR)=131.988 E(VDW )=1694.695 E(ELEC)=-24307.633 | | E(HARM)=2056.496 E(CDIH)=10.671 E(NCS )=0.000 E(NOE )=93.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7403.788 E(kin)=8043.461 temperature=460.484 | | Etotal =-15447.249 grad(E)=33.701 E(BOND)=3028.169 E(ANGL)=2093.556 | | E(DIHE)=644.344 E(IMPR)=112.306 E(VDW )=1823.166 E(ELEC)=-24844.724 | | E(HARM)=1598.918 E(CDIH)=16.453 E(NCS )=0.000 E(NOE )=80.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1411.681 E(kin)=312.662 temperature=17.900 | | Etotal =1309.032 grad(E)=1.695 E(BOND)=206.492 E(ANGL)=150.517 | | E(DIHE)=5.190 E(IMPR)=11.990 E(VDW )=126.525 E(ELEC)=446.298 | | E(HARM)=683.900 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=5.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5755.866 E(kin)=8818.537 temperature=504.857 | | Etotal =-14574.403 grad(E)=35.775 E(BOND)=3357.280 E(ANGL)=2291.092 | | E(DIHE)=657.390 E(IMPR)=128.942 E(VDW )=1915.048 E(ELEC)=-24797.356 | | E(HARM)=1791.551 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=68.641 | | 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)=-5505.631 E(kin)=8783.909 temperature=502.874 | | Etotal =-14289.540 grad(E)=35.733 E(BOND)=3307.313 E(ANGL)=2277.545 | | E(DIHE)=653.606 E(IMPR)=124.100 E(VDW )=1758.195 E(ELEC)=-24384.632 | | E(HARM)=1879.444 E(CDIH)=16.748 E(NCS )=0.000 E(NOE )=78.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.807 E(kin)=120.033 temperature=6.872 | | Etotal =203.152 grad(E)=0.493 E(BOND)=115.676 E(ANGL)=59.521 | | E(DIHE)=3.915 E(IMPR)=5.719 E(VDW )=79.783 E(ELEC)=199.774 | | E(HARM)=69.969 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=8.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6454.710 E(kin)=8413.685 temperature=481.679 | | Etotal =-14868.395 grad(E)=34.717 E(BOND)=3167.741 E(ANGL)=2185.550 | | E(DIHE)=648.975 E(IMPR)=118.203 E(VDW )=1790.681 E(ELEC)=-24614.678 | | E(HARM)=1739.181 E(CDIH)=16.600 E(NCS )=0.000 E(NOE )=79.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1380.625 E(kin)=439.487 temperature=25.160 | | Etotal =1101.131 grad(E)=1.610 E(BOND)=217.923 E(ANGL)=146.841 | | E(DIHE)=6.525 E(IMPR)=11.091 E(VDW )=110.645 E(ELEC)=415.291 | | E(HARM)=505.946 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=7.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5769.302 E(kin)=8566.821 temperature=490.446 | | Etotal =-14336.123 grad(E)=35.656 E(BOND)=3261.296 E(ANGL)=2315.434 | | E(DIHE)=657.510 E(IMPR)=130.891 E(VDW )=1866.342 E(ELEC)=-24578.993 | | E(HARM)=1922.939 E(CDIH)=10.148 E(NCS )=0.000 E(NOE )=78.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5854.562 E(kin)=8728.306 temperature=499.691 | | Etotal =-14582.868 grad(E)=35.329 E(BOND)=3241.994 E(ANGL)=2244.782 | | E(DIHE)=661.188 E(IMPR)=124.348 E(VDW )=1867.210 E(ELEC)=-24671.407 | | E(HARM)=1859.821 E(CDIH)=14.328 E(NCS )=0.000 E(NOE )=74.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.397 E(kin)=96.502 temperature=5.525 | | Etotal =107.253 grad(E)=0.412 E(BOND)=108.555 E(ANGL)=59.322 | | E(DIHE)=3.295 E(IMPR)=4.850 E(VDW )=48.089 E(ELEC)=93.034 | | E(HARM)=44.543 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=5.659 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6254.661 E(kin)=8518.559 temperature=487.683 | | Etotal =-14773.219 grad(E)=34.921 E(BOND)=3192.492 E(ANGL)=2205.294 | | E(DIHE)=653.046 E(IMPR)=120.251 E(VDW )=1816.190 E(ELEC)=-24633.588 | | E(HARM)=1779.395 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=77.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1162.584 E(kin)=392.259 temperature=22.457 | | Etotal =911.196 grad(E)=1.366 E(BOND)=191.868 E(ANGL)=127.779 | | E(DIHE)=8.072 E(IMPR)=9.911 E(VDW )=101.163 E(ELEC)=344.352 | | E(HARM)=417.791 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=7.237 | | 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 807153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5944.602 E(kin)=8951.794 temperature=512.485 | | Etotal =-14896.395 grad(E)=34.379 E(BOND)=3159.652 E(ANGL)=2132.343 | | E(DIHE)=659.512 E(IMPR)=120.253 E(VDW )=1877.189 E(ELEC)=-24706.935 | | E(HARM)=1772.349 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=77.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5809.762 E(kin)=8771.539 temperature=502.166 | | Etotal =-14581.302 grad(E)=35.276 E(BOND)=3246.930 E(ANGL)=2239.514 | | E(DIHE)=658.696 E(IMPR)=125.921 E(VDW )=1857.100 E(ELEC)=-24665.899 | | E(HARM)=1861.357 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=79.513 | | 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)=67.364 E(kin)=74.170 temperature=4.246 | | Etotal =112.342 grad(E)=0.389 E(BOND)=110.301 E(ANGL)=60.878 | | E(DIHE)=2.294 E(IMPR)=7.290 E(VDW )=25.244 E(ELEC)=86.604 | | E(HARM)=43.758 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6143.436 E(kin)=8581.804 temperature=491.304 | | Etotal =-14725.240 grad(E)=35.010 E(BOND)=3206.101 E(ANGL)=2213.849 | | E(DIHE)=654.458 E(IMPR)=121.669 E(VDW )=1826.418 E(ELEC)=-24641.666 | | E(HARM)=1799.885 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=78.271 | | 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 200 steps ----------------------- | E(kin)+E(total)=1025.646 E(kin)=358.853 temperature=20.544 | | Etotal =795.468 grad(E)=1.209 E(BOND)=176.656 E(ANGL)=115.722 | | E(DIHE)=7.494 E(IMPR)=9.643 E(VDW )=90.269 E(ELEC)=301.669 | | E(HARM)=364.212 E(CDIH)=4.734 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.02142 -0.00737 -0.02760 ang. mom. [amu A/ps] :-209273.71658 9478.23328 106767.82576 kin. ener. [Kcal/mol] : 0.44647 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: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 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= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.06160 0.04685 0.05774 ang. mom. [amu A/ps] : 380649.64342 385076.34463 -90616.69716 kin. ener. [Kcal/mol] : 3.26446 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/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 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 806745 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)=-6609.505 E(kin)=8740.215 temperature=500.373 | | Etotal =-15349.720 grad(E)=33.917 E(BOND)=3159.652 E(ANGL)=2132.343 | | E(DIHE)=1978.537 E(IMPR)=120.253 E(VDW )=1877.189 E(ELEC)=-24706.935 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=77.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5391.927 E(kin)=8600.493 temperature=492.374 | | Etotal =-13992.420 grad(E)=34.988 E(BOND)=3145.242 E(ANGL)=2517.974 | | E(DIHE)=1810.487 E(IMPR)=150.969 E(VDW )=1583.264 E(ELEC)=-23302.002 | | E(HARM)=0.000 E(CDIH)=15.878 E(NCS )=0.000 E(NOE )=85.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6042.874 E(kin)=8579.520 temperature=491.173 | | Etotal =-14622.394 grad(E)=34.416 E(BOND)=3135.944 E(ANGL)=2319.161 | | E(DIHE)=1855.006 E(IMPR)=134.088 E(VDW )=1909.263 E(ELEC)=-24079.693 | | E(HARM)=0.000 E(CDIH)=18.888 E(NCS )=0.000 E(NOE )=84.949 | | 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)=420.308 E(kin)=96.697 temperature=5.536 | | Etotal =441.392 grad(E)=0.455 E(BOND)=82.769 E(ANGL)=92.864 | | E(DIHE)=39.491 E(IMPR)=8.506 E(VDW )=150.251 E(ELEC)=457.338 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4649.581 E(kin)=8639.896 temperature=494.629 | | Etotal =-13289.476 grad(E)=36.088 E(BOND)=3217.535 E(ANGL)=2598.082 | | E(DIHE)=1856.426 E(IMPR)=162.910 E(VDW )=700.814 E(ELEC)=-21928.914 | | E(HARM)=0.000 E(CDIH)=20.271 E(NCS )=0.000 E(NOE )=83.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4967.018 E(kin)=8647.170 temperature=495.046 | | Etotal =-13614.188 grad(E)=35.384 E(BOND)=3208.429 E(ANGL)=2491.099 | | E(DIHE)=1825.168 E(IMPR)=161.658 E(VDW )=1076.495 E(ELEC)=-22479.907 | | E(HARM)=0.000 E(CDIH)=17.964 E(NCS )=0.000 E(NOE )=84.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=233.595 E(kin)=76.174 temperature=4.361 | | Etotal =228.837 grad(E)=0.486 E(BOND)=81.068 E(ANGL)=66.067 | | E(DIHE)=17.491 E(IMPR)=5.884 E(VDW )=245.733 E(ELEC)=398.209 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=3.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5504.946 E(kin)=8613.345 temperature=493.109 | | Etotal =-14118.291 grad(E)=34.900 E(BOND)=3172.186 E(ANGL)=2405.130 | | E(DIHE)=1840.087 E(IMPR)=147.873 E(VDW )=1492.879 E(ELEC)=-23279.800 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=84.927 | | 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 100 steps ----------------------- | E(kin)+E(total)=636.380 E(kin)=93.384 temperature=5.346 | | Etotal =614.586 grad(E)=0.676 E(BOND)=89.582 E(ANGL)=117.834 | | E(DIHE)=33.990 E(IMPR)=15.605 E(VDW )=463.525 E(ELEC)=907.575 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=4.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4156.929 E(kin)=8614.791 temperature=493.192 | | Etotal =-12771.720 grad(E)=36.972 E(BOND)=3264.851 E(ANGL)=2661.713 | | E(DIHE)=1858.861 E(IMPR)=163.296 E(VDW )=625.328 E(ELEC)=-21446.873 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=86.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4328.557 E(kin)=8675.613 temperature=496.674 | | Etotal =-13004.170 grad(E)=35.930 E(BOND)=3275.485 E(ANGL)=2565.077 | | E(DIHE)=1853.769 E(IMPR)=160.952 E(VDW )=676.151 E(ELEC)=-21641.368 | | E(HARM)=0.000 E(CDIH)=20.853 E(NCS )=0.000 E(NOE )=84.910 | | 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 50 steps ----------------------- | E(kin)+E(total)=140.490 E(kin)=84.951 temperature=4.863 | | Etotal =131.101 grad(E)=0.579 E(BOND)=66.743 E(ANGL)=65.943 | | E(DIHE)=7.292 E(IMPR)=2.507 E(VDW )=33.647 E(ELEC)=129.682 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=8.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5112.816 E(kin)=8634.101 temperature=494.298 | | Etotal =-13746.917 grad(E)=35.243 E(BOND)=3206.619 E(ANGL)=2458.446 | | E(DIHE)=1844.648 E(IMPR)=152.233 E(VDW )=1220.636 E(ELEC)=-22733.656 | | E(HARM)=0.000 E(CDIH)=19.235 E(NCS )=0.000 E(NOE )=84.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=764.262 E(kin)=95.294 temperature=5.456 | | Etotal =730.326 grad(E)=0.807 E(BOND)=95.948 E(ANGL)=128.028 | | E(DIHE)=28.802 E(IMPR)=14.228 E(VDW )=540.228 E(ELEC)=1072.977 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=6.460 | | 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 782605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4028.436 E(kin)=8701.566 temperature=498.160 | | Etotal =-12730.002 grad(E)=36.031 E(BOND)=3278.392 E(ANGL)=2585.974 | | E(DIHE)=1875.842 E(IMPR)=173.200 E(VDW )=633.497 E(ELEC)=-21380.340 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=85.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4082.451 E(kin)=8718.040 temperature=499.103 | | Etotal =-12800.491 grad(E)=36.109 E(BOND)=3300.166 E(ANGL)=2611.635 | | E(DIHE)=1846.041 E(IMPR)=170.160 E(VDW )=531.297 E(ELEC)=-21368.932 | | E(HARM)=0.000 E(CDIH)=24.650 E(NCS )=0.000 E(NOE )=84.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.714 E(kin)=89.907 temperature=5.147 | | Etotal =100.575 grad(E)=0.735 E(BOND)=71.559 E(ANGL)=80.811 | | E(DIHE)=9.347 E(IMPR)=4.774 E(VDW )=55.642 E(ELEC)=74.360 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=9.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4855.225 E(kin)=8655.086 temperature=495.499 | | Etotal =-13510.311 grad(E)=35.460 E(BOND)=3230.006 E(ANGL)=2496.743 | | E(DIHE)=1844.996 E(IMPR)=156.715 E(VDW )=1048.302 E(ELEC)=-22392.475 | | E(HARM)=0.000 E(CDIH)=20.589 E(NCS )=0.000 E(NOE )=84.814 | | 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)=798.417 E(kin)=100.760 temperature=5.768 | | Etotal =755.321 grad(E)=0.874 E(BOND)=99.124 E(ANGL)=135.374 | | E(DIHE)=25.384 E(IMPR)=14.758 E(VDW )=555.659 E(ELEC)=1101.842 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=7.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3829.553 E(kin)=8729.930 temperature=499.784 | | Etotal =-12559.483 grad(E)=35.694 E(BOND)=3357.190 E(ANGL)=2633.318 | | E(DIHE)=1865.879 E(IMPR)=175.951 E(VDW )=560.436 E(ELEC)=-21290.053 | | E(HARM)=0.000 E(CDIH)=27.585 E(NCS )=0.000 E(NOE )=110.212 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3919.462 E(kin)=8707.236 temperature=498.485 | | Etotal =-12626.698 grad(E)=36.251 E(BOND)=3313.737 E(ANGL)=2641.483 | | E(DIHE)=1886.155 E(IMPR)=171.804 E(VDW )=540.870 E(ELEC)=-21297.033 | | E(HARM)=0.000 E(CDIH)=22.988 E(NCS )=0.000 E(NOE )=93.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.799 E(kin)=83.063 temperature=4.755 | | Etotal =97.082 grad(E)=0.615 E(BOND)=61.510 E(ANGL)=78.880 | | E(DIHE)=8.630 E(IMPR)=8.059 E(VDW )=42.255 E(ELEC)=80.472 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=7.881 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4668.072 E(kin)=8665.516 temperature=496.096 | | Etotal =-13333.588 grad(E)=35.618 E(BOND)=3246.752 E(ANGL)=2525.691 | | E(DIHE)=1853.228 E(IMPR)=159.732 E(VDW )=946.815 E(ELEC)=-22173.387 | | E(HARM)=0.000 E(CDIH)=21.069 E(NCS )=0.000 E(NOE )=86.511 | | 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 250 steps ----------------------- | E(kin)+E(total)=806.535 E(kin)=99.685 temperature=5.707 | | Etotal =763.686 grad(E)=0.887 E(BOND)=98.686 E(ANGL)=138.771 | | E(DIHE)=28.309 E(IMPR)=14.955 E(VDW )=537.178 E(ELEC)=1079.138 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=8.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3859.326 E(kin)=8706.151 temperature=498.423 | | Etotal =-12565.477 grad(E)=35.926 E(BOND)=3422.327 E(ANGL)=2609.453 | | E(DIHE)=1825.525 E(IMPR)=168.798 E(VDW )=562.983 E(ELEC)=-21283.675 | | E(HARM)=0.000 E(CDIH)=18.982 E(NCS )=0.000 E(NOE )=110.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3842.471 E(kin)=8738.057 temperature=500.249 | | Etotal =-12580.527 grad(E)=36.346 E(BOND)=3329.079 E(ANGL)=2620.901 | | E(DIHE)=1839.932 E(IMPR)=176.558 E(VDW )=552.726 E(ELEC)=-21216.212 | | E(HARM)=0.000 E(CDIH)=18.859 E(NCS )=0.000 E(NOE )=97.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.212 E(kin)=75.656 temperature=4.331 | | Etotal =85.927 grad(E)=0.529 E(BOND)=77.194 E(ANGL)=58.687 | | E(DIHE)=18.231 E(IMPR)=6.302 E(VDW )=18.291 E(ELEC)=49.346 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=8.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4530.472 E(kin)=8677.606 temperature=496.788 | | Etotal =-13208.078 grad(E)=35.739 E(BOND)=3260.473 E(ANGL)=2541.559 | | E(DIHE)=1851.012 E(IMPR)=162.537 E(VDW )=881.134 E(ELEC)=-22013.858 | | E(HARM)=0.000 E(CDIH)=20.700 E(NCS )=0.000 E(NOE )=88.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=798.136 E(kin)=99.829 temperature=5.715 | | Etotal =752.335 grad(E)=0.881 E(BOND)=100.251 E(ANGL)=133.719 | | E(DIHE)=27.346 E(IMPR)=15.242 E(VDW )=511.950 E(ELEC)=1047.904 | | E(HARM)=0.000 E(CDIH)=5.716 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 | ------------------------------------------------------------------------------- NBONDS: found 753666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3757.256 E(kin)=8754.440 temperature=501.187 | | Etotal =-12511.696 grad(E)=36.293 E(BOND)=3414.471 E(ANGL)=2620.874 | | E(DIHE)=1829.266 E(IMPR)=174.730 E(VDW )=536.144 E(ELEC)=-21187.095 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=85.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3792.173 E(kin)=8724.634 temperature=499.481 | | Etotal =-12516.807 grad(E)=36.353 E(BOND)=3319.096 E(ANGL)=2649.579 | | E(DIHE)=1829.233 E(IMPR)=172.398 E(VDW )=623.021 E(ELEC)=-21227.094 | | E(HARM)=0.000 E(CDIH)=19.700 E(NCS )=0.000 E(NOE )=97.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.475 E(kin)=50.048 temperature=2.865 | | Etotal =53.009 grad(E)=0.309 E(BOND)=71.641 E(ANGL)=38.227 | | E(DIHE)=6.399 E(IMPR)=7.027 E(VDW )=44.606 E(ELEC)=80.247 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=10.548 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4425.001 E(kin)=8684.324 temperature=497.173 | | Etotal =-13109.325 grad(E)=35.827 E(BOND)=3268.848 E(ANGL)=2556.991 | | E(DIHE)=1847.900 E(IMPR)=163.945 E(VDW )=844.260 E(ELEC)=-21901.463 | | E(HARM)=0.000 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=89.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=782.842 E(kin)=95.764 temperature=5.482 | | Etotal =737.607 grad(E)=0.851 E(BOND)=98.836 E(ANGL)=130.246 | | E(DIHE)=26.550 E(IMPR)=14.768 E(VDW )=482.797 E(ELEC)=1008.933 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=9.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3591.624 E(kin)=8756.090 temperature=501.282 | | Etotal =-12347.714 grad(E)=36.323 E(BOND)=3436.422 E(ANGL)=2589.844 | | E(DIHE)=1832.770 E(IMPR)=161.838 E(VDW )=659.934 E(ELEC)=-21141.988 | | E(HARM)=0.000 E(CDIH)=28.047 E(NCS )=0.000 E(NOE )=85.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.017 E(kin)=8712.984 temperature=498.814 | | Etotal =-12432.001 grad(E)=36.378 E(BOND)=3326.988 E(ANGL)=2623.406 | | E(DIHE)=1831.000 E(IMPR)=171.111 E(VDW )=608.162 E(ELEC)=-21101.486 | | E(HARM)=0.000 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=90.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.147 E(kin)=50.237 temperature=2.876 | | Etotal =92.600 grad(E)=0.318 E(BOND)=59.117 E(ANGL)=43.797 | | E(DIHE)=3.389 E(IMPR)=5.065 E(VDW )=46.697 E(ELEC)=62.655 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4336.753 E(kin)=8687.907 temperature=497.378 | | Etotal =-13024.660 grad(E)=35.896 E(BOND)=3276.116 E(ANGL)=2565.293 | | E(DIHE)=1845.788 E(IMPR)=164.841 E(VDW )=814.748 E(ELEC)=-21801.466 | | E(HARM)=0.000 E(CDIH)=20.274 E(NCS )=0.000 E(NOE )=89.747 | | 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 400 steps ----------------------- | E(kin)+E(total)=768.959 E(kin)=91.813 temperature=5.256 | | Etotal =726.158 grad(E)=0.825 E(BOND)=96.716 E(ANGL)=124.762 | | E(DIHE)=25.485 E(IMPR)=14.130 E(VDW )=458.613 E(ELEC)=980.403 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=9.496 | | 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 741919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3632.721 E(kin)=8629.123 temperature=494.013 | | Etotal =-12261.844 grad(E)=36.901 E(BOND)=3480.372 E(ANGL)=2689.932 | | E(DIHE)=1825.148 E(IMPR)=177.740 E(VDW )=540.486 E(ELEC)=-21102.458 | | E(HARM)=0.000 E(CDIH)=23.008 E(NCS )=0.000 E(NOE )=103.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3622.178 E(kin)=8738.087 temperature=500.251 | | Etotal =-12360.265 grad(E)=36.482 E(BOND)=3338.740 E(ANGL)=2657.869 | | E(DIHE)=1833.139 E(IMPR)=176.314 E(VDW )=532.875 E(ELEC)=-21014.452 | | E(HARM)=0.000 E(CDIH)=22.080 E(NCS )=0.000 E(NOE )=93.170 | | 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)=18.465 E(kin)=48.852 temperature=2.797 | | Etotal =50.364 grad(E)=0.294 E(BOND)=73.417 E(ANGL)=46.265 | | E(DIHE)=8.956 E(IMPR)=8.881 E(VDW )=56.634 E(ELEC)=60.063 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=9.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4257.356 E(kin)=8693.482 temperature=497.697 | | Etotal =-12950.838 grad(E)=35.961 E(BOND)=3283.074 E(ANGL)=2575.579 | | E(DIHE)=1844.382 E(IMPR)=166.116 E(VDW )=783.429 E(ELEC)=-21714.020 | | E(HARM)=0.000 E(CDIH)=20.474 E(NCS )=0.000 E(NOE )=90.127 | | 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 450 steps ----------------------- | E(kin)+E(total)=758.991 E(kin)=89.481 temperature=5.123 | | Etotal =715.957 grad(E)=0.805 E(BOND)=96.441 E(ANGL)=122.149 | | E(DIHE)=24.536 E(IMPR)=14.115 E(VDW )=441.769 E(ELEC)=957.061 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=9.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3527.279 E(kin)=8674.056 temperature=496.585 | | Etotal =-12201.335 grad(E)=36.996 E(BOND)=3315.482 E(ANGL)=2779.534 | | E(DIHE)=1840.513 E(IMPR)=172.725 E(VDW )=523.911 E(ELEC)=-20947.911 | | E(HARM)=0.000 E(CDIH)=21.073 E(NCS )=0.000 E(NOE )=93.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3634.399 E(kin)=8722.176 temperature=499.340 | | Etotal =-12356.575 grad(E)=36.491 E(BOND)=3325.758 E(ANGL)=2663.517 | | E(DIHE)=1815.459 E(IMPR)=176.561 E(VDW )=523.318 E(ELEC)=-20977.758 | | E(HARM)=0.000 E(CDIH)=22.505 E(NCS )=0.000 E(NOE )=94.064 | | 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)=42.929 E(kin)=57.618 temperature=3.299 | | Etotal =78.759 grad(E)=0.321 E(BOND)=67.276 E(ANGL)=49.430 | | E(DIHE)=13.228 E(IMPR)=5.278 E(VDW )=19.363 E(ELEC)=61.739 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=8.610 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4195.060 E(kin)=8696.352 temperature=497.862 | | Etotal =-12891.412 grad(E)=36.014 E(BOND)=3287.342 E(ANGL)=2584.373 | | E(DIHE)=1841.490 E(IMPR)=167.160 E(VDW )=757.418 E(ELEC)=-21640.393 | | E(HARM)=0.000 E(CDIH)=20.677 E(NCS )=0.000 E(NOE )=90.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=744.024 E(kin)=87.248 temperature=4.995 | | Etotal =702.666 grad(E)=0.787 E(BOND)=94.802 E(ANGL)=119.869 | | E(DIHE)=25.191 E(IMPR)=13.853 E(VDW )=426.346 E(ELEC)=934.633 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=9.556 | | 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 734775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3506.407 E(kin)=8723.925 temperature=499.440 | | Etotal =-12230.332 grad(E)=36.822 E(BOND)=3300.149 E(ANGL)=2718.342 | | E(DIHE)=1846.656 E(IMPR)=193.062 E(VDW )=645.787 E(ELEC)=-21039.878 | | E(HARM)=0.000 E(CDIH)=23.452 E(NCS )=0.000 E(NOE )=82.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3537.053 E(kin)=8731.968 temperature=499.901 | | Etotal =-12269.020 grad(E)=36.614 E(BOND)=3344.286 E(ANGL)=2681.109 | | E(DIHE)=1844.855 E(IMPR)=182.087 E(VDW )=546.304 E(ELEC)=-20972.908 | | E(HARM)=0.000 E(CDIH)=18.448 E(NCS )=0.000 E(NOE )=86.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.876 E(kin)=55.319 temperature=3.167 | | Etotal =59.099 grad(E)=0.291 E(BOND)=67.329 E(ANGL)=55.694 | | E(DIHE)=7.683 E(IMPR)=5.451 E(VDW )=42.166 E(ELEC)=56.812 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=8.048 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4135.241 E(kin)=8699.589 temperature=498.047 | | Etotal =-12834.831 grad(E)=36.069 E(BOND)=3292.519 E(ANGL)=2593.167 | | E(DIHE)=1841.796 E(IMPR)=168.517 E(VDW )=738.226 E(ELEC)=-21579.713 | | E(HARM)=0.000 E(CDIH)=20.475 E(NCS )=0.000 E(NOE )=90.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=734.228 E(kin)=85.459 temperature=4.893 | | Etotal =693.675 grad(E)=0.775 E(BOND)=94.077 E(ANGL)=118.818 | | E(DIHE)=24.150 E(IMPR)=13.985 E(VDW )=411.207 E(ELEC)=911.724 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=9.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3562.581 E(kin)=8780.930 temperature=502.704 | | Etotal =-12343.511 grad(E)=36.244 E(BOND)=3303.336 E(ANGL)=2721.189 | | E(DIHE)=1833.433 E(IMPR)=177.115 E(VDW )=585.655 E(ELEC)=-21065.401 | | E(HARM)=0.000 E(CDIH)=18.659 E(NCS )=0.000 E(NOE )=82.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3520.714 E(kin)=8740.357 temperature=500.381 | | Etotal =-12261.071 grad(E)=36.644 E(BOND)=3345.138 E(ANGL)=2691.484 | | E(DIHE)=1837.600 E(IMPR)=187.530 E(VDW )=656.089 E(ELEC)=-21086.590 | | E(HARM)=0.000 E(CDIH)=18.189 E(NCS )=0.000 E(NOE )=89.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.458 E(kin)=60.753 temperature=3.478 | | Etotal =69.152 grad(E)=0.420 E(BOND)=64.841 E(ANGL)=58.242 | | E(DIHE)=11.428 E(IMPR)=7.484 E(VDW )=28.216 E(ELEC)=50.603 | | E(HARM)=0.000 E(CDIH)=4.267 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4084.031 E(kin)=8702.987 temperature=498.241 | | Etotal =-12787.017 grad(E)=36.116 E(BOND)=3296.904 E(ANGL)=2601.360 | | E(DIHE)=1841.446 E(IMPR)=170.102 E(VDW )=731.381 E(ELEC)=-21538.619 | | E(HARM)=0.000 E(CDIH)=20.284 E(NCS )=0.000 E(NOE )=90.125 | | 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 600 steps ----------------------- | E(kin)+E(total)=723.238 E(kin)=84.435 temperature=4.834 | | Etotal =683.105 grad(E)=0.768 E(BOND)=93.138 E(ANGL)=118.163 | | E(DIHE)=23.385 E(IMPR)=14.545 E(VDW )=394.439 E(ELEC)=883.606 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=9.265 | | 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 732935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3556.939 E(kin)=8759.986 temperature=501.505 | | Etotal =-12316.925 grad(E)=36.416 E(BOND)=3323.962 E(ANGL)=2626.070 | | E(DIHE)=1804.182 E(IMPR)=186.080 E(VDW )=583.569 E(ELEC)=-20961.229 | | E(HARM)=0.000 E(CDIH)=23.977 E(NCS )=0.000 E(NOE )=96.464 | | 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)=-3580.306 E(kin)=8734.631 temperature=500.053 | | Etotal =-12314.937 grad(E)=36.494 E(BOND)=3310.701 E(ANGL)=2652.110 | | E(DIHE)=1812.908 E(IMPR)=185.137 E(VDW )=625.847 E(ELEC)=-21009.792 | | E(HARM)=0.000 E(CDIH)=21.281 E(NCS )=0.000 E(NOE )=86.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.064 E(kin)=60.368 temperature=3.456 | | Etotal =65.708 grad(E)=0.297 E(BOND)=65.123 E(ANGL)=43.816 | | E(DIHE)=16.135 E(IMPR)=4.144 E(VDW )=49.765 E(ELEC)=64.204 | | E(HARM)=0.000 E(CDIH)=5.555 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4045.283 E(kin)=8705.421 temperature=498.381 | | Etotal =-12750.704 grad(E)=36.146 E(BOND)=3297.965 E(ANGL)=2605.264 | | E(DIHE)=1839.251 E(IMPR)=171.258 E(VDW )=723.263 E(ELEC)=-21497.940 | | E(HARM)=0.000 E(CDIH)=20.361 E(NCS )=0.000 E(NOE )=89.874 | | 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 650 steps ----------------------- | E(kin)+E(total)=707.769 E(kin)=83.260 temperature=4.767 | | Etotal =668.501 grad(E)=0.749 E(BOND)=91.363 E(ANGL)=114.974 | | E(DIHE)=24.138 E(IMPR)=14.583 E(VDW )=380.257 E(ELEC)=860.741 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=9.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3452.216 E(kin)=8708.472 temperature=498.555 | | Etotal =-12160.687 grad(E)=36.519 E(BOND)=3276.988 E(ANGL)=2789.153 | | E(DIHE)=1808.963 E(IMPR)=190.267 E(VDW )=614.818 E(ELEC)=-20953.849 | | E(HARM)=0.000 E(CDIH)=23.463 E(NCS )=0.000 E(NOE )=89.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3520.219 E(kin)=8718.444 temperature=499.126 | | Etotal =-12238.663 grad(E)=36.522 E(BOND)=3308.434 E(ANGL)=2659.277 | | E(DIHE)=1807.934 E(IMPR)=187.059 E(VDW )=576.563 E(ELEC)=-20885.909 | | E(HARM)=0.000 E(CDIH)=19.429 E(NCS )=0.000 E(NOE )=88.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.501 E(kin)=49.756 temperature=2.848 | | Etotal =63.311 grad(E)=0.250 E(BOND)=46.576 E(ANGL)=48.795 | | E(DIHE)=12.946 E(IMPR)=3.056 E(VDW )=50.708 E(ELEC)=47.940 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=8.169 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4007.778 E(kin)=8706.351 temperature=498.434 | | Etotal =-12714.129 grad(E)=36.172 E(BOND)=3298.713 E(ANGL)=2609.122 | | E(DIHE)=1837.014 E(IMPR)=172.387 E(VDW )=712.784 E(ELEC)=-21454.224 | | E(HARM)=0.000 E(CDIH)=20.294 E(NCS )=0.000 E(NOE )=89.780 | | 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 700 steps ----------------------- | E(kin)+E(total)=695.368 E(kin)=81.395 temperature=4.660 | | Etotal =657.761 grad(E)=0.732 E(BOND)=88.956 E(ANGL)=112.420 | | E(DIHE)=24.860 E(IMPR)=14.653 E(VDW )=368.617 E(ELEC)=844.372 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=9.055 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3463.582 E(kin)=8723.284 temperature=499.403 | | Etotal =-12186.866 grad(E)=36.628 E(BOND)=3260.142 E(ANGL)=2738.223 | | E(DIHE)=1834.997 E(IMPR)=189.536 E(VDW )=501.780 E(ELEC)=-20845.336 | | E(HARM)=0.000 E(CDIH)=22.592 E(NCS )=0.000 E(NOE )=111.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3489.691 E(kin)=8736.271 temperature=500.147 | | Etotal =-12225.962 grad(E)=36.530 E(BOND)=3320.796 E(ANGL)=2673.349 | | E(DIHE)=1823.072 E(IMPR)=194.536 E(VDW )=542.392 E(ELEC)=-20895.789 | | E(HARM)=0.000 E(CDIH)=22.328 E(NCS )=0.000 E(NOE )=93.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.296 E(kin)=55.019 temperature=3.150 | | Etotal =55.613 grad(E)=0.200 E(BOND)=39.880 E(ANGL)=49.977 | | E(DIHE)=7.948 E(IMPR)=6.742 E(VDW )=33.594 E(ELEC)=45.508 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=8.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3973.239 E(kin)=8708.346 temperature=498.548 | | Etotal =-12681.585 grad(E)=36.196 E(BOND)=3300.185 E(ANGL)=2613.404 | | E(DIHE)=1836.085 E(IMPR)=173.864 E(VDW )=701.425 E(ELEC)=-21416.995 | | E(HARM)=0.000 E(CDIH)=20.430 E(NCS )=0.000 E(NOE )=90.018 | | 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 750 steps ----------------------- | E(kin)+E(total)=684.149 E(kin)=80.256 temperature=4.595 | | Etotal =647.179 grad(E)=0.714 E(BOND)=86.730 E(ANGL)=110.539 | | E(DIHE)=24.355 E(IMPR)=15.295 E(VDW )=358.750 E(ELEC)=827.632 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=9.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3490.881 E(kin)=8739.994 temperature=500.360 | | Etotal =-12230.876 grad(E)=36.339 E(BOND)=3248.935 E(ANGL)=2738.204 | | E(DIHE)=1815.156 E(IMPR)=190.213 E(VDW )=585.075 E(ELEC)=-20911.044 | | E(HARM)=0.000 E(CDIH)=19.980 E(NCS )=0.000 E(NOE )=82.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3444.019 E(kin)=8737.288 temperature=500.205 | | Etotal =-12181.307 grad(E)=36.471 E(BOND)=3314.356 E(ANGL)=2667.563 | | E(DIHE)=1823.324 E(IMPR)=180.370 E(VDW )=596.177 E(ELEC)=-20878.137 | | E(HARM)=0.000 E(CDIH)=19.941 E(NCS )=0.000 E(NOE )=95.100 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.166 E(kin)=40.962 temperature=2.345 | | Etotal =49.542 grad(E)=0.191 E(BOND)=37.966 E(ANGL)=40.578 | | E(DIHE)=12.171 E(IMPR)=4.770 E(VDW )=28.080 E(ELEC)=37.665 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=7.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3940.163 E(kin)=8710.155 temperature=498.652 | | Etotal =-12650.317 grad(E)=36.213 E(BOND)=3301.071 E(ANGL)=2616.789 | | E(DIHE)=1835.287 E(IMPR)=174.270 E(VDW )=694.847 E(ELEC)=-21383.316 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=90.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=674.734 E(kin)=78.692 temperature=4.505 | | Etotal =638.342 grad(E)=0.696 E(BOND)=84.580 E(ANGL)=108.305 | | E(DIHE)=23.976 E(IMPR)=14.941 E(VDW )=348.362 E(ELEC)=811.952 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=9.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3488.753 E(kin)=8690.954 temperature=497.553 | | Etotal =-12179.706 grad(E)=36.589 E(BOND)=3318.448 E(ANGL)=2642.210 | | E(DIHE)=1834.311 E(IMPR)=185.511 E(VDW )=569.541 E(ELEC)=-20819.960 | | E(HARM)=0.000 E(CDIH)=20.760 E(NCS )=0.000 E(NOE )=69.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3504.316 E(kin)=8733.169 temperature=499.969 | | Etotal =-12237.484 grad(E)=36.348 E(BOND)=3289.809 E(ANGL)=2648.542 | | E(DIHE)=1828.841 E(IMPR)=189.621 E(VDW )=617.153 E(ELEC)=-20916.464 | | E(HARM)=0.000 E(CDIH)=19.857 E(NCS )=0.000 E(NOE )=85.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.559 E(kin)=48.240 temperature=2.762 | | Etotal =48.996 grad(E)=0.218 E(BOND)=55.472 E(ANGL)=42.554 | | E(DIHE)=14.318 E(IMPR)=6.768 E(VDW )=21.456 E(ELEC)=44.739 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=5.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3914.525 E(kin)=8711.509 temperature=498.729 | | Etotal =-12626.033 grad(E)=36.221 E(BOND)=3300.408 E(ANGL)=2618.657 | | E(DIHE)=1834.908 E(IMPR)=175.173 E(VDW )=690.277 E(ELEC)=-21355.854 | | E(HARM)=0.000 E(CDIH)=20.368 E(NCS )=0.000 E(NOE )=90.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=662.590 E(kin)=77.423 temperature=4.432 | | Etotal =626.967 grad(E)=0.678 E(BOND)=83.192 E(ANGL)=105.841 | | E(DIHE)=23.567 E(IMPR)=15.028 E(VDW )=338.495 E(ELEC)=795.406 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=8.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3538.734 E(kin)=8696.748 temperature=497.884 | | Etotal =-12235.482 grad(E)=36.506 E(BOND)=3244.218 E(ANGL)=2699.166 | | E(DIHE)=1822.257 E(IMPR)=188.903 E(VDW )=730.358 E(ELEC)=-21026.523 | | E(HARM)=0.000 E(CDIH)=24.273 E(NCS )=0.000 E(NOE )=81.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3488.354 E(kin)=8739.902 temperature=500.355 | | Etotal =-12228.256 grad(E)=36.375 E(BOND)=3280.038 E(ANGL)=2660.370 | | E(DIHE)=1825.704 E(IMPR)=190.339 E(VDW )=612.836 E(ELEC)=-20911.955 | | E(HARM)=0.000 E(CDIH)=22.312 E(NCS )=0.000 E(NOE )=92.099 | | 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)=44.606 E(kin)=54.046 temperature=3.094 | | Etotal =68.347 grad(E)=0.257 E(BOND)=44.073 E(ANGL)=39.176 | | E(DIHE)=6.989 E(IMPR)=6.447 E(VDW )=50.290 E(ELEC)=68.618 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=9.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3890.848 E(kin)=8713.086 temperature=498.820 | | Etotal =-12603.934 grad(E)=36.230 E(BOND)=3299.277 E(ANGL)=2620.974 | | E(DIHE)=1834.397 E(IMPR)=176.016 E(VDW )=685.974 E(ELEC)=-21331.193 | | E(HARM)=0.000 E(CDIH)=20.476 E(NCS )=0.000 E(NOE )=90.146 | | 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 900 steps ----------------------- | E(kin)+E(total)=651.364 E(kin)=76.589 temperature=4.385 | | Etotal =616.288 grad(E)=0.663 E(BOND)=81.647 E(ANGL)=103.714 | | E(DIHE)=23.059 E(IMPR)=15.089 E(VDW )=329.649 E(ELEC)=779.822 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=9.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3498.683 E(kin)=8643.221 temperature=494.820 | | Etotal =-12141.904 grad(E)=37.066 E(BOND)=3286.644 E(ANGL)=2752.233 | | E(DIHE)=1790.342 E(IMPR)=175.677 E(VDW )=636.499 E(ELEC)=-20888.970 | | E(HARM)=0.000 E(CDIH)=22.765 E(NCS )=0.000 E(NOE )=82.905 | | 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)=-3544.041 E(kin)=8728.696 temperature=499.713 | | Etotal =-12272.737 grad(E)=36.371 E(BOND)=3282.496 E(ANGL)=2649.502 | | E(DIHE)=1803.986 E(IMPR)=182.615 E(VDW )=663.126 E(ELEC)=-20963.580 | | E(HARM)=0.000 E(CDIH)=19.578 E(NCS )=0.000 E(NOE )=89.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.561 E(kin)=49.636 temperature=2.842 | | Etotal =55.854 grad(E)=0.341 E(BOND)=41.737 E(ANGL)=47.788 | | E(DIHE)=6.836 E(IMPR)=5.983 E(VDW )=35.834 E(ELEC)=57.228 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=6.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3872.595 E(kin)=8713.907 temperature=498.867 | | Etotal =-12586.503 grad(E)=36.237 E(BOND)=3298.394 E(ANGL)=2622.475 | | E(DIHE)=1832.796 E(IMPR)=176.363 E(VDW )=684.772 E(ELEC)=-21311.845 | | E(HARM)=0.000 E(CDIH)=20.428 E(NCS )=0.000 E(NOE )=90.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=638.713 E(kin)=75.492 temperature=4.322 | | Etotal =604.529 grad(E)=0.651 E(BOND)=80.131 E(ANGL)=101.741 | | E(DIHE)=23.501 E(IMPR)=14.824 E(VDW )=321.002 E(ELEC)=763.562 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=8.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3569.526 E(kin)=8752.329 temperature=501.066 | | Etotal =-12321.855 grad(E)=36.604 E(BOND)=3201.467 E(ANGL)=2677.755 | | E(DIHE)=1815.975 E(IMPR)=177.947 E(VDW )=646.434 E(ELEC)=-20956.227 | | E(HARM)=0.000 E(CDIH)=19.687 E(NCS )=0.000 E(NOE )=95.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.182 E(kin)=8746.342 temperature=500.724 | | Etotal =-12280.524 grad(E)=36.365 E(BOND)=3281.867 E(ANGL)=2633.456 | | E(DIHE)=1803.502 E(IMPR)=174.428 E(VDW )=675.522 E(ELEC)=-20964.567 | | E(HARM)=0.000 E(CDIH)=19.636 E(NCS )=0.000 E(NOE )=95.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.680 E(kin)=60.662 temperature=3.473 | | Etotal =66.628 grad(E)=0.408 E(BOND)=57.377 E(ANGL)=40.667 | | E(DIHE)=7.118 E(IMPR)=2.623 E(VDW )=38.109 E(ELEC)=37.552 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=7.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3855.675 E(kin)=8715.529 temperature=498.959 | | Etotal =-12571.204 grad(E)=36.244 E(BOND)=3297.567 E(ANGL)=2623.024 | | E(DIHE)=1831.331 E(IMPR)=176.266 E(VDW )=684.309 E(ELEC)=-21294.481 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=90.390 | | 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 1000 steps ----------------------- | E(kin)+E(total)=626.913 E(kin)=75.153 temperature=4.302 | | Etotal =593.170 grad(E)=0.642 E(BOND)=79.231 E(ANGL)=99.610 | | E(DIHE)=23.832 E(IMPR)=14.466 E(VDW )=312.997 E(ELEC)=748.114 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=8.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3649.458 E(kin)=8697.079 temperature=497.903 | | Etotal =-12346.537 grad(E)=36.560 E(BOND)=3295.506 E(ANGL)=2644.942 | | E(DIHE)=1821.849 E(IMPR)=187.214 E(VDW )=546.918 E(ELEC)=-20956.365 | | E(HARM)=0.000 E(CDIH)=17.087 E(NCS )=0.000 E(NOE )=96.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3630.695 E(kin)=8741.353 temperature=500.438 | | Etotal =-12372.048 grad(E)=36.256 E(BOND)=3265.497 E(ANGL)=2631.770 | | E(DIHE)=1811.335 E(IMPR)=178.999 E(VDW )=610.826 E(ELEC)=-20987.867 | | E(HARM)=0.000 E(CDIH)=21.039 E(NCS )=0.000 E(NOE )=96.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.001 E(kin)=54.694 temperature=3.131 | | Etotal =56.038 grad(E)=0.297 E(BOND)=46.099 E(ANGL)=58.213 | | E(DIHE)=6.397 E(IMPR)=13.129 E(VDW )=43.983 E(ELEC)=36.258 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=5.100 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3844.961 E(kin)=8716.759 temperature=499.030 | | Etotal =-12561.720 grad(E)=36.244 E(BOND)=3296.040 E(ANGL)=2623.441 | | E(DIHE)=1830.379 E(IMPR)=176.396 E(VDW )=680.810 E(ELEC)=-21279.881 | | E(HARM)=0.000 E(CDIH)=20.420 E(NCS )=0.000 E(NOE )=90.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=613.700 E(kin)=74.510 temperature=4.266 | | Etotal =580.556 grad(E)=0.629 E(BOND)=78.272 E(ANGL)=98.053 | | E(DIHE)=23.686 E(IMPR)=14.417 E(VDW )=306.005 E(ELEC)=733.041 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=8.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3513.633 E(kin)=8723.264 temperature=499.402 | | Etotal =-12236.897 grad(E)=36.086 E(BOND)=3234.705 E(ANGL)=2624.806 | | E(DIHE)=1831.518 E(IMPR)=180.975 E(VDW )=643.118 E(ELEC)=-20873.253 | | E(HARM)=0.000 E(CDIH)=28.399 E(NCS )=0.000 E(NOE )=92.835 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3601.053 E(kin)=8716.202 temperature=498.998 | | Etotal =-12317.256 grad(E)=36.218 E(BOND)=3245.851 E(ANGL)=2664.340 | | E(DIHE)=1818.472 E(IMPR)=186.021 E(VDW )=565.163 E(ELEC)=-20913.117 | | E(HARM)=0.000 E(CDIH)=19.051 E(NCS )=0.000 E(NOE )=96.963 | | 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)=42.201 E(kin)=54.423 temperature=3.116 | | Etotal =71.154 grad(E)=0.239 E(BOND)=39.118 E(ANGL)=32.864 | | E(DIHE)=9.449 E(IMPR)=4.603 E(VDW )=35.117 E(ELEC)=38.317 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=7.658 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3833.875 E(kin)=8716.734 temperature=499.028 | | Etotal =-12550.608 grad(E)=36.243 E(BOND)=3293.759 E(ANGL)=2625.300 | | E(DIHE)=1829.838 E(IMPR)=176.834 E(VDW )=675.553 E(ELEC)=-21263.209 | | E(HARM)=0.000 E(CDIH)=20.357 E(NCS )=0.000 E(NOE )=90.960 | | 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 1100 steps ----------------------- | E(kin)+E(total)=601.806 E(kin)=73.716 temperature=4.220 | | Etotal =569.691 grad(E)=0.617 E(BOND)=77.633 E(ANGL)=96.432 | | E(DIHE)=23.361 E(IMPR)=14.261 E(VDW )=300.032 E(ELEC)=720.297 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=8.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3504.746 E(kin)=8817.158 temperature=504.778 | | Etotal =-12321.904 grad(E)=36.076 E(BOND)=3276.018 E(ANGL)=2511.417 | | E(DIHE)=1829.965 E(IMPR)=175.022 E(VDW )=640.718 E(ELEC)=-20860.142 | | E(HARM)=0.000 E(CDIH)=17.060 E(NCS )=0.000 E(NOE )=88.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3545.159 E(kin)=8735.693 temperature=500.114 | | Etotal =-12280.852 grad(E)=36.208 E(BOND)=3252.191 E(ANGL)=2633.948 | | E(DIHE)=1825.054 E(IMPR)=184.023 E(VDW )=643.027 E(ELEC)=-20932.132 | | E(HARM)=0.000 E(CDIH)=19.441 E(NCS )=0.000 E(NOE )=93.595 | | 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)=29.845 E(kin)=45.284 temperature=2.593 | | Etotal =49.274 grad(E)=0.163 E(BOND)=33.652 E(ANGL)=36.556 | | E(DIHE)=10.390 E(IMPR)=6.873 E(VDW )=16.395 E(ELEC)=33.906 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=9.623 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3821.322 E(kin)=8717.558 temperature=499.076 | | Etotal =-12538.880 grad(E)=36.242 E(BOND)=3291.952 E(ANGL)=2625.676 | | E(DIHE)=1829.630 E(IMPR)=177.146 E(VDW )=674.139 E(ELEC)=-21248.815 | | E(HARM)=0.000 E(CDIH)=20.318 E(NCS )=0.000 E(NOE )=91.074 | | 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 1150 steps ----------------------- | E(kin)+E(total)=591.548 E(kin)=72.814 temperature=4.169 | | Etotal =559.972 grad(E)=0.605 E(BOND)=76.720 E(ANGL)=94.636 | | E(DIHE)=22.971 E(IMPR)=14.098 E(VDW )=293.532 E(ELEC)=707.728 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=8.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3543.452 E(kin)=8789.406 temperature=503.189 | | Etotal =-12332.858 grad(E)=35.838 E(BOND)=3227.608 E(ANGL)=2599.483 | | E(DIHE)=1835.373 E(IMPR)=178.424 E(VDW )=541.013 E(ELEC)=-20826.679 | | E(HARM)=0.000 E(CDIH)=21.119 E(NCS )=0.000 E(NOE )=90.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3541.106 E(kin)=8737.248 temperature=500.203 | | Etotal =-12278.353 grad(E)=36.206 E(BOND)=3239.156 E(ANGL)=2619.473 | | E(DIHE)=1833.969 E(IMPR)=178.057 E(VDW )=586.234 E(ELEC)=-20846.877 | | E(HARM)=0.000 E(CDIH)=23.188 E(NCS )=0.000 E(NOE )=88.446 | | 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)=23.309 E(kin)=46.530 temperature=2.664 | | Etotal =49.596 grad(E)=0.238 E(BOND)=41.172 E(ANGL)=38.934 | | E(DIHE)=11.407 E(IMPR)=4.783 E(VDW )=40.584 E(ELEC)=46.261 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=10.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3809.646 E(kin)=8718.378 temperature=499.123 | | Etotal =-12528.025 grad(E)=36.240 E(BOND)=3289.752 E(ANGL)=2625.418 | | E(DIHE)=1829.811 E(IMPR)=177.184 E(VDW )=670.477 E(ELEC)=-21232.067 | | E(HARM)=0.000 E(CDIH)=20.437 E(NCS )=0.000 E(NOE )=90.965 | | 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 1200 steps ----------------------- | E(kin)+E(total)=581.814 E(kin)=72.018 temperature=4.123 | | Etotal =550.741 grad(E)=0.594 E(BOND)=76.306 E(ANGL)=92.992 | | E(DIHE)=22.624 E(IMPR)=13.837 E(VDW )=288.007 E(ELEC)=697.531 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=9.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3463.518 E(kin)=8756.292 temperature=501.293 | | Etotal =-12219.810 grad(E)=36.224 E(BOND)=3267.475 E(ANGL)=2537.942 | | E(DIHE)=1836.531 E(IMPR)=188.193 E(VDW )=579.864 E(ELEC)=-20751.678 | | E(HARM)=0.000 E(CDIH)=28.860 E(NCS )=0.000 E(NOE )=93.002 | | 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)=-3494.580 E(kin)=8723.232 temperature=499.400 | | Etotal =-12217.812 grad(E)=36.250 E(BOND)=3257.081 E(ANGL)=2663.715 | | E(DIHE)=1834.253 E(IMPR)=183.461 E(VDW )=548.166 E(ELEC)=-20816.223 | | E(HARM)=0.000 E(CDIH)=19.853 E(NCS )=0.000 E(NOE )=91.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.000 E(kin)=41.960 temperature=2.402 | | Etotal =43.676 grad(E)=0.236 E(BOND)=39.502 E(ANGL)=39.956 | | E(DIHE)=8.352 E(IMPR)=3.357 E(VDW )=18.192 E(ELEC)=23.115 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=10.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3797.043 E(kin)=8718.573 temperature=499.134 | | Etotal =-12515.616 grad(E)=36.240 E(BOND)=3288.445 E(ANGL)=2626.949 | | E(DIHE)=1829.988 E(IMPR)=177.436 E(VDW )=665.584 E(ELEC)=-21215.434 | | E(HARM)=0.000 E(CDIH)=20.414 E(NCS )=0.000 E(NOE )=91.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=573.411 E(kin)=71.067 temperature=4.069 | | Etotal =543.098 grad(E)=0.584 E(BOND)=75.453 E(ANGL)=91.770 | | E(DIHE)=22.247 E(IMPR)=13.629 E(VDW )=283.227 E(ELEC)=688.294 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=9.085 | | 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 750646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3590.546 E(kin)=8718.364 temperature=499.122 | | Etotal =-12308.911 grad(E)=36.325 E(BOND)=3236.365 E(ANGL)=2625.587 | | E(DIHE)=1803.320 E(IMPR)=182.209 E(VDW )=626.020 E(ELEC)=-20904.862 | | E(HARM)=0.000 E(CDIH)=17.109 E(NCS )=0.000 E(NOE )=105.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3472.803 E(kin)=8750.183 temperature=500.943 | | Etotal =-12222.986 grad(E)=36.268 E(BOND)=3259.821 E(ANGL)=2642.535 | | E(DIHE)=1825.127 E(IMPR)=179.394 E(VDW )=631.737 E(ELEC)=-20873.501 | | E(HARM)=0.000 E(CDIH)=19.779 E(NCS )=0.000 E(NOE )=92.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.485 E(kin)=57.682 temperature=3.302 | | Etotal =76.863 grad(E)=0.275 E(BOND)=47.553 E(ANGL)=49.235 | | E(DIHE)=9.944 E(IMPR)=6.143 E(VDW )=35.768 E(ELEC)=52.399 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=12.982 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3784.573 E(kin)=8719.788 temperature=499.203 | | Etotal =-12504.361 grad(E)=36.242 E(BOND)=3287.344 E(ANGL)=2627.549 | | E(DIHE)=1829.801 E(IMPR)=177.511 E(VDW )=664.282 E(ELEC)=-21202.282 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=91.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=565.763 E(kin)=70.860 temperature=4.057 | | Etotal =535.728 grad(E)=0.575 E(BOND)=74.776 E(ANGL)=90.554 | | E(DIHE)=21.921 E(IMPR)=13.424 E(VDW )=277.892 E(ELEC)=678.201 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=9.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3544.729 E(kin)=8669.342 temperature=496.315 | | Etotal =-12214.071 grad(E)=36.618 E(BOND)=3319.732 E(ANGL)=2627.439 | | E(DIHE)=1838.953 E(IMPR)=173.969 E(VDW )=575.288 E(ELEC)=-20863.080 | | E(HARM)=0.000 E(CDIH)=12.756 E(NCS )=0.000 E(NOE )=100.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3542.656 E(kin)=8727.273 temperature=499.632 | | Etotal =-12269.929 grad(E)=36.176 E(BOND)=3224.508 E(ANGL)=2642.722 | | E(DIHE)=1821.941 E(IMPR)=182.502 E(VDW )=627.348 E(ELEC)=-20884.497 | | E(HARM)=0.000 E(CDIH)=19.456 E(NCS )=0.000 E(NOE )=96.091 | | 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)=16.934 E(kin)=47.625 temperature=2.726 | | Etotal =43.570 grad(E)=0.227 E(BOND)=43.645 E(ANGL)=46.877 | | E(DIHE)=7.206 E(IMPR)=6.927 E(VDW )=39.883 E(ELEC)=29.568 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=8.140 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3775.613 E(kin)=8720.066 temperature=499.219 | | Etotal =-12495.678 grad(E)=36.239 E(BOND)=3285.017 E(ANGL)=2628.111 | | E(DIHE)=1829.510 E(IMPR)=177.696 E(VDW )=662.914 E(ELEC)=-21190.513 | | E(HARM)=0.000 E(CDIH)=20.355 E(NCS )=0.000 E(NOE )=91.231 | | 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 1350 steps ----------------------- | E(kin)+E(total)=557.073 E(kin)=70.151 temperature=4.016 | | Etotal =527.641 grad(E)=0.566 E(BOND)=74.804 E(ANGL)=89.364 | | E(DIHE)=21.607 E(IMPR)=13.274 E(VDW )=272.895 E(ELEC)=668.248 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=9.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3523.136 E(kin)=8799.478 temperature=503.765 | | Etotal =-12322.613 grad(E)=35.744 E(BOND)=3246.871 E(ANGL)=2537.903 | | E(DIHE)=1819.695 E(IMPR)=187.307 E(VDW )=510.480 E(ELEC)=-20756.677 | | E(HARM)=0.000 E(CDIH)=26.166 E(NCS )=0.000 E(NOE )=105.641 | | 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)=-3547.940 E(kin)=8732.172 temperature=499.912 | | Etotal =-12280.112 grad(E)=36.111 E(BOND)=3226.077 E(ANGL)=2614.508 | | E(DIHE)=1831.660 E(IMPR)=175.435 E(VDW )=554.833 E(ELEC)=-20789.929 | | E(HARM)=0.000 E(CDIH)=22.608 E(NCS )=0.000 E(NOE )=84.695 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.021 E(kin)=57.445 temperature=3.289 | | Etotal =61.998 grad(E)=0.341 E(BOND)=45.862 E(ANGL)=40.759 | | E(DIHE)=12.630 E(IMPR)=5.808 E(VDW )=38.476 E(ELEC)=55.269 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=11.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3767.482 E(kin)=8720.498 temperature=499.244 | | Etotal =-12487.980 grad(E)=36.235 E(BOND)=3282.912 E(ANGL)=2627.625 | | E(DIHE)=1829.587 E(IMPR)=177.615 E(VDW )=659.054 E(ELEC)=-21176.206 | | E(HARM)=0.000 E(CDIH)=20.435 E(NCS )=0.000 E(NOE )=90.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=548.684 E(kin)=69.774 temperature=3.995 | | Etotal =519.808 grad(E)=0.560 E(BOND)=74.770 E(ANGL)=88.128 | | E(DIHE)=21.356 E(IMPR)=13.088 E(VDW )=268.825 E(ELEC)=660.487 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=9.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3485.011 E(kin)=8730.180 temperature=499.798 | | Etotal =-12215.191 grad(E)=35.969 E(BOND)=3195.438 E(ANGL)=2605.037 | | E(DIHE)=1816.609 E(IMPR)=181.241 E(VDW )=624.338 E(ELEC)=-20748.830 | | E(HARM)=0.000 E(CDIH)=19.106 E(NCS )=0.000 E(NOE )=91.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3549.607 E(kin)=8727.768 temperature=499.660 | | Etotal =-12277.375 grad(E)=36.067 E(BOND)=3216.700 E(ANGL)=2612.952 | | E(DIHE)=1822.884 E(IMPR)=185.902 E(VDW )=560.995 E(ELEC)=-20789.152 | | E(HARM)=0.000 E(CDIH)=19.640 E(NCS )=0.000 E(NOE )=92.705 | | 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)=35.759 E(kin)=39.350 temperature=2.253 | | Etotal =55.715 grad(E)=0.169 E(BOND)=39.342 E(ANGL)=37.529 | | E(DIHE)=6.163 E(IMPR)=10.365 E(VDW )=60.078 E(ELEC)=33.774 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=9.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3759.969 E(kin)=8720.749 temperature=499.258 | | Etotal =-12480.717 grad(E)=36.229 E(BOND)=3280.629 E(ANGL)=2627.119 | | E(DIHE)=1829.356 E(IMPR)=177.901 E(VDW )=655.673 E(ELEC)=-21162.859 | | E(HARM)=0.000 E(CDIH)=20.408 E(NCS )=0.000 E(NOE )=91.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=540.646 E(kin)=68.961 temperature=3.948 | | Etotal =512.315 grad(E)=0.552 E(BOND)=74.814 E(ANGL)=86.916 | | E(DIHE)=21.051 E(IMPR)=13.091 E(VDW )=264.990 E(ELEC)=652.861 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=9.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3522.153 E(kin)=8714.790 temperature=498.917 | | Etotal =-12236.943 grad(E)=36.247 E(BOND)=3307.384 E(ANGL)=2537.100 | | E(DIHE)=1829.923 E(IMPR)=186.022 E(VDW )=579.155 E(ELEC)=-20786.223 | | E(HARM)=0.000 E(CDIH)=25.662 E(NCS )=0.000 E(NOE )=84.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3498.810 E(kin)=8739.298 temperature=500.320 | | Etotal =-12238.108 grad(E)=36.094 E(BOND)=3228.974 E(ANGL)=2604.374 | | E(DIHE)=1820.979 E(IMPR)=184.457 E(VDW )=613.414 E(ELEC)=-20799.552 | | E(HARM)=0.000 E(CDIH)=21.666 E(NCS )=0.000 E(NOE )=87.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.066 E(kin)=34.869 temperature=1.996 | | Etotal =40.755 grad(E)=0.099 E(BOND)=43.626 E(ANGL)=43.471 | | E(DIHE)=9.098 E(IMPR)=4.631 E(VDW )=11.114 E(ELEC)=23.930 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=12.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3751.263 E(kin)=8721.367 temperature=499.294 | | Etotal =-12472.630 grad(E)=36.224 E(BOND)=3278.907 E(ANGL)=2626.361 | | E(DIHE)=1829.077 E(IMPR)=178.119 E(VDW )=654.264 E(ELEC)=-21150.749 | | E(HARM)=0.000 E(CDIH)=20.450 E(NCS )=0.000 E(NOE )=90.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=533.643 E(kin)=68.182 temperature=3.903 | | Etotal =505.638 grad(E)=0.544 E(BOND)=74.565 E(ANGL)=85.920 | | E(DIHE)=20.818 E(IMPR)=12.952 E(VDW )=260.654 E(ELEC)=645.207 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=9.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3547.048 E(kin)=8686.196 temperature=497.280 | | Etotal =-12233.245 grad(E)=36.204 E(BOND)=3232.449 E(ANGL)=2614.527 | | E(DIHE)=1826.488 E(IMPR)=191.345 E(VDW )=525.262 E(ELEC)=-20744.005 | | E(HARM)=0.000 E(CDIH)=20.403 E(NCS )=0.000 E(NOE )=100.287 | | 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)=-3532.115 E(kin)=8735.281 temperature=500.090 | | Etotal =-12267.396 grad(E)=36.068 E(BOND)=3217.455 E(ANGL)=2634.063 | | E(DIHE)=1821.794 E(IMPR)=181.214 E(VDW )=549.318 E(ELEC)=-20782.324 | | E(HARM)=0.000 E(CDIH)=18.088 E(NCS )=0.000 E(NOE )=92.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.489 E(kin)=37.956 temperature=2.173 | | Etotal =36.572 grad(E)=0.134 E(BOND)=37.498 E(ANGL)=34.725 | | E(DIHE)=12.365 E(IMPR)=5.808 E(VDW )=30.781 E(ELEC)=32.744 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=7.744 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3744.194 E(kin)=8721.816 temperature=499.319 | | Etotal =-12466.010 grad(E)=36.219 E(BOND)=3276.924 E(ANGL)=2626.609 | | E(DIHE)=1828.842 E(IMPR)=178.219 E(VDW )=650.879 E(ELEC)=-21138.864 | | E(HARM)=0.000 E(CDIH)=20.374 E(NCS )=0.000 E(NOE )=91.007 | | 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 1550 steps ----------------------- | E(kin)+E(total)=526.396 E(kin)=67.463 temperature=3.862 | | Etotal =498.779 grad(E)=0.536 E(BOND)=74.457 E(ANGL)=84.764 | | E(DIHE)=20.640 E(IMPR)=12.796 E(VDW )=257.145 E(ELEC)=638.071 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=9.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3511.489 E(kin)=8782.924 temperature=502.818 | | Etotal =-12294.413 grad(E)=36.069 E(BOND)=3215.324 E(ANGL)=2618.979 | | E(DIHE)=1821.265 E(IMPR)=191.292 E(VDW )=583.383 E(ELEC)=-20835.421 | | E(HARM)=0.000 E(CDIH)=16.627 E(NCS )=0.000 E(NOE )=94.138 | | 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)=-3551.346 E(kin)=8732.551 temperature=499.934 | | Etotal =-12283.897 grad(E)=36.078 E(BOND)=3210.709 E(ANGL)=2620.700 | | E(DIHE)=1813.476 E(IMPR)=191.949 E(VDW )=495.818 E(ELEC)=-20728.859 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=92.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.046 E(kin)=52.501 temperature=3.006 | | Etotal =60.501 grad(E)=0.227 E(BOND)=42.237 E(ANGL)=27.794 | | E(DIHE)=9.706 E(IMPR)=9.096 E(VDW )=55.908 E(ELEC)=52.863 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=11.945 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3738.168 E(kin)=8722.151 temperature=499.339 | | Etotal =-12460.319 grad(E)=36.215 E(BOND)=3274.855 E(ANGL)=2626.425 | | E(DIHE)=1828.362 E(IMPR)=178.648 E(VDW )=646.033 E(ELEC)=-21126.052 | | E(HARM)=0.000 E(CDIH)=20.360 E(NCS )=0.000 E(NOE )=91.049 | | 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 1600 steps ----------------------- | E(kin)+E(total)=519.228 E(kin)=67.072 temperature=3.840 | | Etotal =492.061 grad(E)=0.530 E(BOND)=74.559 E(ANGL)=83.579 | | E(DIHE)=20.562 E(IMPR)=12.919 E(VDW )=254.721 E(ELEC)=632.130 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=9.625 | | 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 748651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3661.323 E(kin)=8773.601 temperature=502.284 | | Etotal =-12434.924 grad(E)=35.612 E(BOND)=3163.646 E(ANGL)=2568.504 | | E(DIHE)=1805.580 E(IMPR)=187.150 E(VDW )=661.319 E(ELEC)=-20921.613 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=86.887 | | 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)=-3553.471 E(kin)=8750.686 temperature=500.972 | | Etotal =-12304.157 grad(E)=36.066 E(BOND)=3221.658 E(ANGL)=2604.216 | | E(DIHE)=1812.590 E(IMPR)=187.546 E(VDW )=616.211 E(ELEC)=-20853.119 | | E(HARM)=0.000 E(CDIH)=18.427 E(NCS )=0.000 E(NOE )=88.315 | | 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)=75.108 E(kin)=67.918 temperature=3.888 | | Etotal =102.892 grad(E)=0.241 E(BOND)=42.093 E(ANGL)=43.671 | | E(DIHE)=9.726 E(IMPR)=5.579 E(VDW )=30.621 E(ELEC)=66.744 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=4.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3732.571 E(kin)=8723.016 temperature=499.388 | | Etotal =-12455.587 grad(E)=36.210 E(BOND)=3273.243 E(ANGL)=2625.752 | | E(DIHE)=1827.884 E(IMPR)=178.918 E(VDW )=645.130 E(ELEC)=-21117.781 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=90.967 | | 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 1650 steps ----------------------- | E(kin)+E(total)=512.447 E(kin)=67.276 temperature=3.852 | | Etotal =485.618 grad(E)=0.524 E(BOND)=74.347 E(ANGL)=82.741 | | E(DIHE)=20.497 E(IMPR)=12.850 E(VDW )=250.940 E(ELEC)=624.342 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=9.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3626.253 E(kin)=8740.850 temperature=500.409 | | Etotal =-12367.103 grad(E)=35.634 E(BOND)=3185.028 E(ANGL)=2579.279 | | E(DIHE)=1815.492 E(IMPR)=200.261 E(VDW )=650.856 E(ELEC)=-20923.044 | | E(HARM)=0.000 E(CDIH)=26.745 E(NCS )=0.000 E(NOE )=98.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3651.387 E(kin)=8728.406 temperature=499.697 | | Etotal =-12379.794 grad(E)=35.910 E(BOND)=3196.268 E(ANGL)=2611.529 | | E(DIHE)=1809.346 E(IMPR)=192.426 E(VDW )=641.890 E(ELEC)=-20942.736 | | E(HARM)=0.000 E(CDIH)=20.789 E(NCS )=0.000 E(NOE )=90.693 | | 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)=28.002 E(kin)=44.647 temperature=2.556 | | Etotal =53.508 grad(E)=0.281 E(BOND)=39.254 E(ANGL)=35.209 | | E(DIHE)=9.703 E(IMPR)=6.300 E(VDW )=40.352 E(ELEC)=28.686 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=7.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3730.183 E(kin)=8723.174 temperature=499.397 | | Etotal =-12453.357 grad(E)=36.201 E(BOND)=3270.979 E(ANGL)=2625.333 | | E(DIHE)=1827.338 E(IMPR)=179.315 E(VDW )=645.034 E(ELEC)=-21112.633 | | E(HARM)=0.000 E(CDIH)=20.316 E(NCS )=0.000 E(NOE )=90.959 | | 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 1700 steps ----------------------- | E(kin)+E(total)=505.064 E(kin)=66.727 temperature=3.820 | | Etotal =478.682 grad(E)=0.521 E(BOND)=74.695 E(ANGL)=81.774 | | E(DIHE)=20.503 E(IMPR)=12.909 E(VDW )=247.320 E(ELEC)=615.823 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=9.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3472.988 E(kin)=8742.120 temperature=500.482 | | Etotal =-12215.108 grad(E)=35.853 E(BOND)=3233.099 E(ANGL)=2577.317 | | E(DIHE)=1816.391 E(IMPR)=186.091 E(VDW )=580.413 E(ELEC)=-20725.600 | | E(HARM)=0.000 E(CDIH)=16.117 E(NCS )=0.000 E(NOE )=101.065 | | 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)=-3540.829 E(kin)=8715.754 temperature=498.972 | | Etotal =-12256.583 grad(E)=35.967 E(BOND)=3203.358 E(ANGL)=2603.779 | | E(DIHE)=1820.296 E(IMPR)=193.229 E(VDW )=584.709 E(ELEC)=-20769.570 | | E(HARM)=0.000 E(CDIH)=18.413 E(NCS )=0.000 E(NOE )=89.204 | | 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)=39.894 E(kin)=47.041 temperature=2.693 | | Etotal =57.863 grad(E)=0.242 E(BOND)=32.778 E(ANGL)=34.287 | | E(DIHE)=5.636 E(IMPR)=8.605 E(VDW )=50.371 E(ELEC)=70.869 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=8.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3724.773 E(kin)=8722.962 temperature=499.385 | | Etotal =-12447.735 grad(E)=36.195 E(BOND)=3269.047 E(ANGL)=2624.718 | | E(DIHE)=1827.137 E(IMPR)=179.713 E(VDW )=643.311 E(ELEC)=-21102.831 | | E(HARM)=0.000 E(CDIH)=20.262 E(NCS )=0.000 E(NOE )=90.908 | | 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 1750 steps ----------------------- | E(kin)+E(total)=498.840 E(kin)=66.257 temperature=3.793 | | Etotal =473.033 grad(E)=0.517 E(BOND)=74.683 E(ANGL)=80.885 | | E(DIHE)=20.264 E(IMPR)=13.014 E(VDW )=244.117 E(ELEC)=609.764 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=9.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3474.074 E(kin)=8731.919 temperature=499.898 | | Etotal =-12205.992 grad(E)=35.806 E(BOND)=3196.142 E(ANGL)=2589.082 | | E(DIHE)=1837.702 E(IMPR)=173.651 E(VDW )=544.201 E(ELEC)=-20654.347 | | E(HARM)=0.000 E(CDIH)=12.563 E(NCS )=0.000 E(NOE )=95.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3473.727 E(kin)=8733.428 temperature=499.984 | | Etotal =-12207.155 grad(E)=36.024 E(BOND)=3204.179 E(ANGL)=2586.555 | | E(DIHE)=1826.218 E(IMPR)=188.583 E(VDW )=544.436 E(ELEC)=-20668.614 | | E(HARM)=0.000 E(CDIH)=16.919 E(NCS )=0.000 E(NOE )=94.570 | | 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)=18.630 E(kin)=47.643 temperature=2.728 | | Etotal =50.910 grad(E)=0.301 E(BOND)=42.152 E(ANGL)=45.778 | | E(DIHE)=6.521 E(IMPR)=7.562 E(VDW )=19.032 E(ELEC)=38.117 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=8.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3717.799 E(kin)=8723.253 temperature=499.402 | | Etotal =-12441.053 grad(E)=36.190 E(BOND)=3267.245 E(ANGL)=2623.658 | | E(DIHE)=1827.112 E(IMPR)=179.959 E(VDW )=640.564 E(ELEC)=-21090.769 | | E(HARM)=0.000 E(CDIH)=20.169 E(NCS )=0.000 E(NOE )=91.010 | | 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 1800 steps ----------------------- | E(kin)+E(total)=493.600 E(kin)=65.833 temperature=3.769 | | Etotal =468.166 grad(E)=0.513 E(BOND)=74.737 E(ANGL)=80.363 | | E(DIHE)=20.011 E(IMPR)=12.976 E(VDW )=241.271 E(ELEC)=605.488 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=9.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3446.270 E(kin)=8805.698 temperature=504.122 | | Etotal =-12251.969 grad(E)=35.875 E(BOND)=3177.174 E(ANGL)=2541.376 | | E(DIHE)=1838.318 E(IMPR)=191.597 E(VDW )=512.548 E(ELEC)=-20630.309 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=101.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3427.853 E(kin)=8733.242 temperature=499.974 | | Etotal =-12161.095 grad(E)=36.020 E(BOND)=3203.894 E(ANGL)=2583.908 | | E(DIHE)=1844.540 E(IMPR)=192.718 E(VDW )=530.780 E(ELEC)=-20621.806 | | E(HARM)=0.000 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=88.249 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.924 E(kin)=58.696 temperature=3.360 | | Etotal =62.058 grad(E)=0.319 E(BOND)=36.584 E(ANGL)=37.601 | | E(DIHE)=9.019 E(IMPR)=10.326 E(VDW )=12.795 E(ELEC)=21.949 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=10.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3709.963 E(kin)=8723.523 temperature=499.417 | | Etotal =-12433.486 grad(E)=36.185 E(BOND)=3265.533 E(ANGL)=2622.583 | | E(DIHE)=1827.583 E(IMPR)=180.304 E(VDW )=637.597 E(ELEC)=-21078.095 | | E(HARM)=0.000 E(CDIH)=20.073 E(NCS )=0.000 E(NOE )=90.936 | | 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 1850 steps ----------------------- | E(kin)+E(total)=489.171 E(kin)=65.671 temperature=3.760 | | Etotal =464.135 grad(E)=0.509 E(BOND)=74.675 E(ANGL)=79.771 | | E(DIHE)=19.995 E(IMPR)=13.076 E(VDW )=238.662 E(ELEC)=602.083 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=9.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3450.934 E(kin)=8701.547 temperature=498.159 | | Etotal =-12152.480 grad(E)=36.327 E(BOND)=3169.145 E(ANGL)=2626.325 | | E(DIHE)=1849.150 E(IMPR)=199.788 E(VDW )=501.680 E(ELEC)=-20597.449 | | E(HARM)=0.000 E(CDIH)=17.621 E(NCS )=0.000 E(NOE )=81.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3491.897 E(kin)=8732.559 temperature=499.934 | | Etotal =-12224.456 grad(E)=35.957 E(BOND)=3188.425 E(ANGL)=2595.164 | | E(DIHE)=1830.414 E(IMPR)=182.456 E(VDW )=499.285 E(ELEC)=-20629.919 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=90.625 | | 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)=28.774 E(kin)=50.542 temperature=2.893 | | Etotal =58.972 grad(E)=0.339 E(BOND)=35.946 E(ANGL)=45.133 | | E(DIHE)=11.944 E(IMPR)=8.175 E(VDW )=20.983 E(ELEC)=43.932 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=10.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3704.224 E(kin)=8723.761 temperature=499.431 | | Etotal =-12427.985 grad(E)=36.179 E(BOND)=3263.504 E(ANGL)=2621.862 | | E(DIHE)=1827.657 E(IMPR)=180.361 E(VDW )=633.957 E(ELEC)=-21066.300 | | E(HARM)=0.000 E(CDIH)=20.047 E(NCS )=0.000 E(NOE )=90.927 | | 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 1900 steps ----------------------- | E(kin)+E(total)=483.974 E(kin)=65.333 temperature=3.740 | | Etotal =459.307 grad(E)=0.507 E(BOND)=74.940 E(ANGL)=79.176 | | E(DIHE)=19.830 E(IMPR)=12.976 E(VDW )=236.564 E(ELEC)=598.466 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=9.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3548.918 E(kin)=8704.633 temperature=498.336 | | Etotal =-12253.550 grad(E)=36.086 E(BOND)=3178.961 E(ANGL)=2593.702 | | E(DIHE)=1814.738 E(IMPR)=184.613 E(VDW )=602.054 E(ELEC)=-20724.284 | | E(HARM)=0.000 E(CDIH)=23.031 E(NCS )=0.000 E(NOE )=73.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3464.778 E(kin)=8745.925 temperature=500.700 | | Etotal =-12210.703 grad(E)=35.978 E(BOND)=3187.543 E(ANGL)=2596.426 | | E(DIHE)=1829.492 E(IMPR)=193.520 E(VDW )=494.010 E(ELEC)=-20619.408 | | E(HARM)=0.000 E(CDIH)=19.412 E(NCS )=0.000 E(NOE )=88.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.308 E(kin)=49.882 temperature=2.856 | | Etotal =70.908 grad(E)=0.322 E(BOND)=33.376 E(ANGL)=44.855 | | E(DIHE)=16.385 E(IMPR)=5.705 E(VDW )=52.548 E(ELEC)=67.883 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=8.206 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3698.085 E(kin)=8724.329 temperature=499.463 | | Etotal =-12422.414 grad(E)=36.174 E(BOND)=3261.556 E(ANGL)=2621.209 | | E(DIHE)=1827.704 E(IMPR)=180.698 E(VDW )=630.369 E(ELEC)=-21054.842 | | E(HARM)=0.000 E(CDIH)=20.031 E(NCS )=0.000 E(NOE )=90.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=479.274 E(kin)=65.078 temperature=3.726 | | Etotal =454.821 grad(E)=0.504 E(BOND)=75.131 E(ANGL)=78.587 | | E(DIHE)=19.751 E(IMPR)=13.008 E(VDW )=234.708 E(ELEC)=595.051 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=9.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3546.074 E(kin)=8744.346 temperature=500.609 | | Etotal =-12290.420 grad(E)=35.802 E(BOND)=3099.390 E(ANGL)=2615.342 | | E(DIHE)=1812.739 E(IMPR)=174.379 E(VDW )=487.911 E(ELEC)=-20592.509 | | E(HARM)=0.000 E(CDIH)=24.199 E(NCS )=0.000 E(NOE )=88.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3515.035 E(kin)=8734.438 temperature=500.042 | | Etotal =-12249.473 grad(E)=35.927 E(BOND)=3195.041 E(ANGL)=2568.153 | | E(DIHE)=1804.115 E(IMPR)=180.689 E(VDW )=583.978 E(ELEC)=-20689.552 | | E(HARM)=0.000 E(CDIH)=23.508 E(NCS )=0.000 E(NOE )=84.595 | | 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)=26.269 E(kin)=53.332 temperature=3.053 | | Etotal =56.085 grad(E)=0.238 E(BOND)=41.507 E(ANGL)=44.571 | | E(DIHE)=7.627 E(IMPR)=7.486 E(VDW )=44.054 E(ELEC)=50.286 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=7.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3693.509 E(kin)=8724.582 temperature=499.478 | | Etotal =-12418.090 grad(E)=36.168 E(BOND)=3259.893 E(ANGL)=2619.883 | | E(DIHE)=1827.114 E(IMPR)=180.698 E(VDW )=629.209 E(ELEC)=-21045.709 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=90.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=474.125 E(kin)=64.829 temperature=3.711 | | Etotal =449.998 grad(E)=0.500 E(BOND)=75.197 E(ANGL)=78.357 | | E(DIHE)=19.884 E(IMPR)=12.899 E(VDW )=231.973 E(ELEC)=590.381 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=9.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5860 SELRPN: 0 atoms have been selected out of 5860 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.01173 -0.07873 0.00266 ang. mom. [amu A/ps] : -30403.29524 330377.48399 85404.42173 kin. ener. [Kcal/mol] : 2.22123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/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 14938 exclusions, 5043 interactions(1-4) and 9895 GB exclusions NBONDS: found 755912 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)=-716.573 E(kin)=8774.558 temperature=502.339 | | Etotal =-9491.131 grad(E)=45.341 E(BOND)=4561.483 E(ANGL)=2674.294 | | E(DIHE)=3021.232 E(IMPR)=244.131 E(VDW )=487.911 E(ELEC)=-20592.509 | | E(HARM)=0.000 E(CDIH)=24.199 E(NCS )=0.000 E(NOE )=88.129 | | 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 755964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2169.099 E(kin)=8656.898 temperature=495.603 | | Etotal =-10825.997 grad(E)=40.234 E(BOND)=3382.209 E(ANGL)=2568.830 | | E(DIHE)=2879.726 E(IMPR)=216.161 E(VDW )=498.173 E(ELEC)=-20478.946 | | E(HARM)=0.000 E(CDIH)=26.731 E(NCS )=0.000 E(NOE )=81.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1851.547 E(kin)=8899.650 temperature=509.500 | | Etotal =-10751.197 grad(E)=40.124 E(BOND)=3436.725 E(ANGL)=2534.567 | | E(DIHE)=2917.654 E(IMPR)=227.890 E(VDW )=560.983 E(ELEC)=-20548.423 | | E(HARM)=0.000 E(CDIH)=25.321 E(NCS )=0.000 E(NOE )=94.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=345.674 E(kin)=256.992 temperature=14.713 | | Etotal =222.764 grad(E)=1.147 E(BOND)=159.481 E(ANGL)=83.520 | | E(DIHE)=34.408 E(IMPR)=9.429 E(VDW )=44.001 E(ELEC)=57.348 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=11.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2185.221 E(kin)=8691.099 temperature=497.561 | | Etotal =-10876.320 grad(E)=39.878 E(BOND)=3353.668 E(ANGL)=2519.677 | | E(DIHE)=2886.985 E(IMPR)=223.503 E(VDW )=586.242 E(ELEC)=-20564.406 | | E(HARM)=0.000 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=97.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.768 E(kin)=8737.322 temperature=500.207 | | Etotal =-10936.091 grad(E)=39.658 E(BOND)=3341.846 E(ANGL)=2504.358 | | E(DIHE)=2890.446 E(IMPR)=228.316 E(VDW )=541.625 E(ELEC)=-20557.408 | | E(HARM)=0.000 E(CDIH)=23.415 E(NCS )=0.000 E(NOE )=91.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.602 E(kin)=90.794 temperature=5.198 | | Etotal =93.581 grad(E)=0.477 E(BOND)=71.117 E(ANGL)=54.527 | | E(DIHE)=11.164 E(IMPR)=5.436 E(VDW )=38.345 E(ELEC)=30.236 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=6.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2025.158 E(kin)=8818.486 temperature=504.854 | | Etotal =-10843.644 grad(E)=39.891 E(BOND)=3389.285 E(ANGL)=2519.462 | | E(DIHE)=2904.050 E(IMPR)=228.103 E(VDW )=551.304 E(ELEC)=-20552.916 | | E(HARM)=0.000 E(CDIH)=24.368 E(NCS )=0.000 E(NOE )=92.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=300.695 E(kin)=209.122 temperature=11.972 | | Etotal =194.260 grad(E)=0.909 E(BOND)=132.274 E(ANGL)=72.129 | | E(DIHE)=28.972 E(IMPR)=7.699 E(VDW )=42.390 E(ELEC)=46.062 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=9.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2283.379 E(kin)=8826.640 temperature=505.321 | | Etotal =-11110.019 grad(E)=39.320 E(BOND)=3297.952 E(ANGL)=2507.662 | | E(DIHE)=2884.087 E(IMPR)=242.743 E(VDW )=676.761 E(ELEC)=-20849.778 | | E(HARM)=0.000 E(CDIH)=27.378 E(NCS )=0.000 E(NOE )=103.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.529 E(kin)=8748.849 temperature=500.867 | | Etotal =-11043.378 grad(E)=39.420 E(BOND)=3304.948 E(ANGL)=2498.436 | | E(DIHE)=2886.455 E(IMPR)=235.935 E(VDW )=616.739 E(ELEC)=-20709.322 | | E(HARM)=0.000 E(CDIH)=24.623 E(NCS )=0.000 E(NOE )=98.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.406 E(kin)=69.918 temperature=4.003 | | Etotal =80.849 grad(E)=0.241 E(BOND)=56.873 E(ANGL)=38.934 | | E(DIHE)=11.688 E(IMPR)=6.483 E(VDW )=45.657 E(ELEC)=75.464 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2114.948 E(kin)=8795.274 temperature=503.525 | | Etotal =-10910.222 grad(E)=39.734 E(BOND)=3361.173 E(ANGL)=2512.454 | | E(DIHE)=2898.185 E(IMPR)=230.714 E(VDW )=573.116 E(ELEC)=-20605.051 | | E(HARM)=0.000 E(CDIH)=24.453 E(NCS )=0.000 E(NOE )=94.736 | | 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 150 steps ----------------------- | E(kin)+E(total)=278.824 E(kin)=178.498 temperature=10.219 | | Etotal =190.269 grad(E)=0.787 E(BOND)=119.679 E(ANGL)=63.812 | | E(DIHE)=25.960 E(IMPR)=8.195 E(VDW )=53.332 E(ELEC)=93.536 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=8.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2282.229 E(kin)=8711.063 temperature=498.704 | | Etotal =-10993.292 grad(E)=39.490 E(BOND)=3285.167 E(ANGL)=2564.264 | | E(DIHE)=2870.246 E(IMPR)=219.936 E(VDW )=492.008 E(ELEC)=-20553.354 | | E(HARM)=0.000 E(CDIH)=28.268 E(NCS )=0.000 E(NOE )=100.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.250 E(kin)=8731.775 temperature=499.890 | | Etotal =-11051.025 grad(E)=39.300 E(BOND)=3285.114 E(ANGL)=2529.054 | | E(DIHE)=2875.071 E(IMPR)=227.457 E(VDW )=554.597 E(ELEC)=-20650.888 | | E(HARM)=0.000 E(CDIH)=26.564 E(NCS )=0.000 E(NOE )=102.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.577 E(kin)=56.432 temperature=3.231 | | Etotal =64.050 grad(E)=0.234 E(BOND)=48.085 E(ANGL)=36.667 | | E(DIHE)=10.975 E(IMPR)=9.552 E(VDW )=61.174 E(ELEC)=100.672 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=7.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2166.024 E(kin)=8779.399 temperature=502.616 | | Etotal =-10945.423 grad(E)=39.626 E(BOND)=3342.158 E(ANGL)=2516.604 | | E(DIHE)=2892.406 E(IMPR)=229.900 E(VDW )=568.486 E(ELEC)=-20616.511 | | E(HARM)=0.000 E(CDIH)=24.981 E(NCS )=0.000 E(NOE )=96.553 | | 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 200 steps ----------------------- | E(kin)+E(total)=257.778 E(kin)=159.526 temperature=9.133 | | Etotal =178.590 grad(E)=0.717 E(BOND)=111.378 E(ANGL)=58.666 | | E(DIHE)=25.213 E(IMPR)=8.670 E(VDW )=55.974 E(ELEC)=97.413 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=9.104 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.00106 0.01466 0.06175 ang. mom. [amu A/ps] : -50513.16227 -14446.64136-464848.81880 kin. ener. [Kcal/mol] : 1.41091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2687.908 E(kin)=8221.968 temperature=470.703 | | Etotal =-10909.876 grad(E)=38.853 E(BOND)=3214.645 E(ANGL)=2630.228 | | E(DIHE)=2870.246 E(IMPR)=307.911 E(VDW )=492.008 E(ELEC)=-20553.354 | | E(HARM)=0.000 E(CDIH)=28.268 E(NCS )=0.000 E(NOE )=100.171 | | 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 753940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2998.352 E(kin)=8335.585 temperature=477.208 | | Etotal =-11333.937 grad(E)=36.760 E(BOND)=2925.727 E(ANGL)=2408.800 | | E(DIHE)=2877.385 E(IMPR)=253.330 E(VDW )=606.938 E(ELEC)=-20534.725 | | E(HARM)=0.000 E(CDIH)=29.416 E(NCS )=0.000 E(NOE )=99.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3025.762 E(kin)=8335.014 temperature=477.175 | | Etotal =-11360.776 grad(E)=36.445 E(BOND)=2918.809 E(ANGL)=2381.891 | | E(DIHE)=2877.726 E(IMPR)=259.306 E(VDW )=611.107 E(ELEC)=-20536.342 | | E(HARM)=0.000 E(CDIH)=25.420 E(NCS )=0.000 E(NOE )=101.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.220 E(kin)=131.863 temperature=7.549 | | Etotal =102.338 grad(E)=0.677 E(BOND)=62.002 E(ANGL)=62.113 | | E(DIHE)=9.281 E(IMPR)=11.269 E(VDW )=49.688 E(ELEC)=17.422 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=3.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3071.792 E(kin)=8326.832 temperature=476.707 | | Etotal =-11398.624 grad(E)=35.992 E(BOND)=2875.827 E(ANGL)=2287.917 | | E(DIHE)=2866.223 E(IMPR)=256.348 E(VDW )=572.521 E(ELEC)=-20386.215 | | E(HARM)=0.000 E(CDIH)=35.647 E(NCS )=0.000 E(NOE )=93.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3046.041 E(kin)=8302.539 temperature=475.316 | | Etotal =-11348.580 grad(E)=36.447 E(BOND)=2912.374 E(ANGL)=2339.039 | | E(DIHE)=2871.906 E(IMPR)=255.088 E(VDW )=555.565 E(ELEC)=-20411.090 | | E(HARM)=0.000 E(CDIH)=24.956 E(NCS )=0.000 E(NOE )=103.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.367 E(kin)=64.804 temperature=3.710 | | Etotal =73.241 grad(E)=0.480 E(BOND)=43.891 E(ANGL)=47.678 | | E(DIHE)=8.950 E(IMPR)=4.618 E(VDW )=20.314 E(ELEC)=36.779 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=12.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3035.902 E(kin)=8318.777 temperature=476.246 | | Etotal =-11354.678 grad(E)=36.446 E(BOND)=2915.592 E(ANGL)=2360.465 | | E(DIHE)=2874.816 E(IMPR)=257.197 E(VDW )=583.336 E(ELEC)=-20473.716 | | E(HARM)=0.000 E(CDIH)=25.188 E(NCS )=0.000 E(NOE )=102.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=61.907 E(kin)=105.154 temperature=6.020 | | Etotal =89.195 grad(E)=0.587 E(BOND)=53.812 E(ANGL)=59.369 | | E(DIHE)=9.570 E(IMPR)=8.866 E(VDW )=47.032 E(ELEC)=68.921 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=9.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3241.567 E(kin)=8359.061 temperature=478.552 | | Etotal =-11600.628 grad(E)=35.918 E(BOND)=2864.843 E(ANGL)=2316.909 | | E(DIHE)=2869.417 E(IMPR)=275.852 E(VDW )=539.125 E(ELEC)=-20565.019 | | E(HARM)=0.000 E(CDIH)=22.117 E(NCS )=0.000 E(NOE )=76.128 | | 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)=-3129.542 E(kin)=8319.960 temperature=476.313 | | Etotal =-11449.502 grad(E)=36.271 E(BOND)=2892.265 E(ANGL)=2346.477 | | E(DIHE)=2858.670 E(IMPR)=266.665 E(VDW )=517.313 E(ELEC)=-20449.555 | | E(HARM)=0.000 E(CDIH)=23.895 E(NCS )=0.000 E(NOE )=94.768 | | 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)=48.741 E(kin)=42.570 temperature=2.437 | | Etotal =70.329 grad(E)=0.197 E(BOND)=30.022 E(ANGL)=45.701 | | E(DIHE)=10.729 E(IMPR)=15.311 E(VDW )=26.714 E(ELEC)=78.087 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=8.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3067.115 E(kin)=8319.171 temperature=476.268 | | Etotal =-11386.286 grad(E)=36.388 E(BOND)=2907.816 E(ANGL)=2355.802 | | E(DIHE)=2869.434 E(IMPR)=260.353 E(VDW )=561.328 E(ELEC)=-20465.662 | | E(HARM)=0.000 E(CDIH)=24.757 E(NCS )=0.000 E(NOE )=99.885 | | 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 150 steps ----------------------- | E(kin)+E(total)=72.770 E(kin)=89.308 temperature=5.113 | | Etotal =94.608 grad(E)=0.499 E(BOND)=48.496 E(ANGL)=55.583 | | E(DIHE)=12.544 E(IMPR)=12.266 E(VDW )=51.781 E(ELEC)=73.000 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=10.006 | | 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 754790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2976.138 E(kin)=8281.587 temperature=474.117 | | Etotal =-11257.725 grad(E)=36.650 E(BOND)=2935.796 E(ANGL)=2372.369 | | E(DIHE)=2890.150 E(IMPR)=265.160 E(VDW )=559.298 E(ELEC)=-20390.214 | | E(HARM)=0.000 E(CDIH)=11.152 E(NCS )=0.000 E(NOE )=98.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3082.391 E(kin)=8264.879 temperature=473.160 | | Etotal =-11347.270 grad(E)=36.315 E(BOND)=2904.204 E(ANGL)=2371.785 | | E(DIHE)=2879.060 E(IMPR)=265.721 E(VDW )=549.672 E(ELEC)=-20431.853 | | E(HARM)=0.000 E(CDIH)=18.412 E(NCS )=0.000 E(NOE )=95.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.226 E(kin)=45.676 temperature=2.615 | | Etotal =98.028 grad(E)=0.245 E(BOND)=30.847 E(ANGL)=42.517 | | E(DIHE)=13.754 E(IMPR)=8.388 E(VDW )=22.544 E(ELEC)=50.505 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=9.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3070.934 E(kin)=8305.598 temperature=475.491 | | Etotal =-11376.532 grad(E)=36.370 E(BOND)=2906.913 E(ANGL)=2359.798 | | E(DIHE)=2871.840 E(IMPR)=261.695 E(VDW )=558.414 E(ELEC)=-20457.210 | | E(HARM)=0.000 E(CDIH)=23.171 E(NCS )=0.000 E(NOE )=98.846 | | 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 200 steps ----------------------- | E(kin)+E(total)=81.412 E(kin)=84.002 temperature=4.809 | | Etotal =96.958 grad(E)=0.451 E(BOND)=44.768 E(ANGL)=53.074 | | E(DIHE)=13.516 E(IMPR)=11.655 E(VDW )=46.513 E(ELEC)=69.633 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=10.123 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.09525 -0.00885 0.00611 ang. mom. [amu A/ps] : 170638.91784 252859.79882-119519.94987 kin. ener. [Kcal/mol] : 3.21740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3261.607 E(kin)=7885.476 temperature=451.439 | | Etotal =-11147.083 grad(E)=36.170 E(BOND)=2876.891 E(ANGL)=2435.851 | | E(DIHE)=2890.150 E(IMPR)=371.223 E(VDW )=559.298 E(ELEC)=-20390.214 | | E(HARM)=0.000 E(CDIH)=11.152 E(NCS )=0.000 E(NOE )=98.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3871.280 E(kin)=7923.903 temperature=453.639 | | Etotal =-11795.182 grad(E)=34.302 E(BOND)=2605.738 E(ANGL)=2224.907 | | E(DIHE)=2862.685 E(IMPR)=305.883 E(VDW )=564.365 E(ELEC)=-20479.250 | | E(HARM)=0.000 E(CDIH)=20.749 E(NCS )=0.000 E(NOE )=99.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3752.365 E(kin)=7934.360 temperature=454.238 | | Etotal =-11686.726 grad(E)=34.320 E(BOND)=2671.219 E(ANGL)=2216.814 | | E(DIHE)=2879.429 E(IMPR)=303.391 E(VDW )=596.140 E(ELEC)=-20469.141 | | E(HARM)=0.000 E(CDIH)=22.043 E(NCS )=0.000 E(NOE )=93.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.439 E(kin)=104.803 temperature=6.000 | | Etotal =114.119 grad(E)=0.497 E(BOND)=53.582 E(ANGL)=54.208 | | E(DIHE)=9.269 E(IMPR)=20.911 E(VDW )=25.332 E(ELEC)=55.523 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=8.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3923.500 E(kin)=7808.979 temperature=447.060 | | Etotal =-11732.479 grad(E)=34.230 E(BOND)=2670.321 E(ANGL)=2184.531 | | E(DIHE)=2869.691 E(IMPR)=289.851 E(VDW )=527.325 E(ELEC)=-20392.110 | | E(HARM)=0.000 E(CDIH)=21.571 E(NCS )=0.000 E(NOE )=96.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3940.090 E(kin)=7863.204 temperature=450.164 | | Etotal =-11803.293 grad(E)=34.109 E(BOND)=2638.970 E(ANGL)=2190.276 | | E(DIHE)=2861.551 E(IMPR)=301.246 E(VDW )=556.106 E(ELEC)=-20465.180 | | E(HARM)=0.000 E(CDIH)=19.209 E(NCS )=0.000 E(NOE )=94.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.696 E(kin)=52.271 temperature=2.993 | | Etotal =52.943 grad(E)=0.304 E(BOND)=43.531 E(ANGL)=36.698 | | E(DIHE)=6.206 E(IMPR)=9.604 E(VDW )=44.722 E(ELEC)=67.384 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=11.069 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3846.228 E(kin)=7898.782 temperature=452.201 | | Etotal =-11745.009 grad(E)=34.214 E(BOND)=2655.095 E(ANGL)=2203.545 | | E(DIHE)=2870.490 E(IMPR)=302.318 E(VDW )=576.123 E(ELEC)=-20467.160 | | E(HARM)=0.000 E(CDIH)=20.626 E(NCS )=0.000 E(NOE )=93.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.902 E(kin)=90.132 temperature=5.160 | | Etotal =106.349 grad(E)=0.425 E(BOND)=51.410 E(ANGL)=48.153 | | E(DIHE)=11.921 E(IMPR)=16.306 E(VDW )=41.492 E(ELEC)=61.771 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=9.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3937.657 E(kin)=7872.173 temperature=450.678 | | Etotal =-11809.829 grad(E)=34.210 E(BOND)=2613.754 E(ANGL)=2223.567 | | E(DIHE)=2867.720 E(IMPR)=288.089 E(VDW )=579.952 E(ELEC)=-20489.168 | | E(HARM)=0.000 E(CDIH)=13.931 E(NCS )=0.000 E(NOE )=92.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3917.026 E(kin)=7864.090 temperature=450.215 | | Etotal =-11781.116 grad(E)=34.162 E(BOND)=2641.044 E(ANGL)=2170.637 | | E(DIHE)=2873.341 E(IMPR)=287.977 E(VDW )=553.702 E(ELEC)=-20425.102 | | E(HARM)=0.000 E(CDIH)=16.791 E(NCS )=0.000 E(NOE )=100.494 | | 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)=13.393 E(kin)=51.875 temperature=2.970 | | Etotal =53.173 grad(E)=0.283 E(BOND)=51.727 E(ANGL)=32.422 | | E(DIHE)=5.642 E(IMPR)=6.407 E(VDW )=19.313 E(ELEC)=32.091 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=6.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3869.827 E(kin)=7887.218 temperature=451.539 | | Etotal =-11757.045 grad(E)=34.197 E(BOND)=2650.411 E(ANGL)=2192.576 | | E(DIHE)=2871.440 E(IMPR)=297.538 E(VDW )=568.649 E(ELEC)=-20453.141 | | E(HARM)=0.000 E(CDIH)=19.348 E(NCS )=0.000 E(NOE )=96.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.459 E(kin)=81.119 temperature=4.644 | | Etotal =93.660 grad(E)=0.384 E(BOND)=51.940 E(ANGL)=46.226 | | E(DIHE)=10.352 E(IMPR)=15.384 E(VDW )=37.199 E(ELEC)=57.272 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=9.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3876.181 E(kin)=7823.679 temperature=447.902 | | Etotal =-11699.860 grad(E)=34.179 E(BOND)=2668.326 E(ANGL)=2173.677 | | E(DIHE)=2869.073 E(IMPR)=309.050 E(VDW )=567.028 E(ELEC)=-20390.377 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=92.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3949.214 E(kin)=7851.060 temperature=449.469 | | Etotal =-11800.274 grad(E)=34.073 E(BOND)=2635.033 E(ANGL)=2175.885 | | E(DIHE)=2866.922 E(IMPR)=300.425 E(VDW )=579.840 E(ELEC)=-20469.730 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=96.186 | | 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)=35.322 E(kin)=55.514 temperature=3.178 | | Etotal =68.652 grad(E)=0.234 E(BOND)=49.003 E(ANGL)=32.492 | | E(DIHE)=8.162 E(IMPR)=12.668 E(VDW )=23.074 E(ELEC)=48.704 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=5.777 | | 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)=-3889.674 E(kin)=7878.179 temperature=451.022 | | Etotal =-11767.852 grad(E)=34.166 E(BOND)=2646.566 E(ANGL)=2188.403 | | E(DIHE)=2870.311 E(IMPR)=298.260 E(VDW )=571.447 E(ELEC)=-20457.288 | | E(HARM)=0.000 E(CDIH)=18.303 E(NCS )=0.000 E(NOE )=96.147 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.589 E(kin)=77.142 temperature=4.416 | | Etotal =90.043 grad(E)=0.357 E(BOND)=51.653 E(ANGL)=43.804 | | E(DIHE)=10.043 E(IMPR)=14.805 E(VDW )=34.560 E(ELEC)=55.720 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=8.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.07134 0.00162 -0.01154 ang. mom. [amu A/ps] : 65026.42017 -39704.57562 35428.88339 kin. ener. [Kcal/mol] : 1.82965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4047.584 E(kin)=7519.979 temperature=430.515 | | Etotal =-11567.564 grad(E)=33.841 E(BOND)=2619.518 E(ANGL)=2231.161 | | E(DIHE)=2869.073 E(IMPR)=432.670 E(VDW )=567.028 E(ELEC)=-20390.377 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=92.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4655.648 E(kin)=7449.155 temperature=426.460 | | Etotal =-12104.803 grad(E)=32.968 E(BOND)=2475.655 E(ANGL)=2076.482 | | E(DIHE)=2883.070 E(IMPR)=316.607 E(VDW )=483.716 E(ELEC)=-20453.456 | | E(HARM)=0.000 E(CDIH)=19.457 E(NCS )=0.000 E(NOE )=93.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4522.005 E(kin)=7496.315 temperature=429.160 | | Etotal =-12018.320 grad(E)=32.725 E(BOND)=2494.259 E(ANGL)=2082.186 | | E(DIHE)=2855.635 E(IMPR)=343.948 E(VDW )=490.990 E(ELEC)=-20399.612 | | E(HARM)=0.000 E(CDIH)=15.412 E(NCS )=0.000 E(NOE )=98.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.802 E(kin)=84.054 temperature=4.812 | | Etotal =127.791 grad(E)=0.273 E(BOND)=39.166 E(ANGL)=46.102 | | E(DIHE)=10.502 E(IMPR)=28.747 E(VDW )=30.191 E(ELEC)=45.502 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=7.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4746.055 E(kin)=7418.088 temperature=424.682 | | Etotal =-12164.143 grad(E)=32.565 E(BOND)=2453.324 E(ANGL)=2060.921 | | E(DIHE)=2870.709 E(IMPR)=320.571 E(VDW )=535.332 E(ELEC)=-20532.346 | | E(HARM)=0.000 E(CDIH)=16.465 E(NCS )=0.000 E(NOE )=110.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4746.627 E(kin)=7433.132 temperature=425.543 | | Etotal =-12179.760 grad(E)=32.472 E(BOND)=2477.788 E(ANGL)=2032.269 | | E(DIHE)=2878.962 E(IMPR)=324.558 E(VDW )=580.947 E(ELEC)=-20585.042 | | E(HARM)=0.000 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=96.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.839 E(kin)=53.076 temperature=3.039 | | Etotal =52.953 grad(E)=0.236 E(BOND)=37.217 E(ANGL)=36.304 | | E(DIHE)=12.301 E(IMPR)=10.450 E(VDW )=45.351 E(ELEC)=52.601 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=8.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4634.316 E(kin)=7464.724 temperature=427.352 | | Etotal =-12099.040 grad(E)=32.599 E(BOND)=2486.024 E(ANGL)=2057.227 | | E(DIHE)=2867.298 E(IMPR)=334.253 E(VDW )=535.968 E(ELEC)=-20492.327 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=97.912 | | 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 100 steps ----------------------- | E(kin)+E(total)=174.591 E(kin)=77.066 temperature=4.412 | | Etotal =126.819 grad(E)=0.285 E(BOND)=39.082 E(ANGL)=48.421 | | E(DIHE)=16.335 E(IMPR)=23.703 E(VDW )=59.222 E(ELEC)=104.951 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=8.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4784.086 E(kin)=7367.941 temperature=421.811 | | Etotal =-12152.027 grad(E)=32.613 E(BOND)=2463.442 E(ANGL)=2009.184 | | E(DIHE)=2861.970 E(IMPR)=328.798 E(VDW )=597.516 E(ELEC)=-20529.722 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=104.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4763.063 E(kin)=7427.485 temperature=425.220 | | Etotal =-12190.548 grad(E)=32.416 E(BOND)=2475.154 E(ANGL)=2027.032 | | E(DIHE)=2851.989 E(IMPR)=324.360 E(VDW )=547.607 E(ELEC)=-20529.715 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=97.627 | | 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)=22.816 E(kin)=34.841 temperature=1.995 | | Etotal =38.307 grad(E)=0.120 E(BOND)=27.555 E(ANGL)=37.604 | | E(DIHE)=8.455 E(IMPR)=12.722 E(VDW )=29.336 E(ELEC)=23.991 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=6.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4677.232 E(kin)=7452.311 temperature=426.641 | | Etotal =-12129.542 grad(E)=32.538 E(BOND)=2482.401 E(ANGL)=2047.162 | | E(DIHE)=2862.195 E(IMPR)=330.955 E(VDW )=539.848 E(ELEC)=-20504.790 | | E(HARM)=0.000 E(CDIH)=14.869 E(NCS )=0.000 E(NOE )=97.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.494 E(kin)=68.354 temperature=3.913 | | Etotal =114.333 grad(E)=0.258 E(BOND)=36.022 E(ANGL)=47.297 | | E(DIHE)=15.931 E(IMPR)=21.219 E(VDW )=51.528 E(ELEC)=88.575 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=7.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4850.127 E(kin)=7367.018 temperature=421.758 | | Etotal =-12217.145 grad(E)=32.422 E(BOND)=2450.031 E(ANGL)=2057.792 | | E(DIHE)=2857.449 E(IMPR)=322.464 E(VDW )=498.236 E(ELEC)=-20508.905 | | E(HARM)=0.000 E(CDIH)=10.906 E(NCS )=0.000 E(NOE )=94.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4813.936 E(kin)=7431.625 temperature=425.457 | | Etotal =-12245.561 grad(E)=32.391 E(BOND)=2466.583 E(ANGL)=2013.948 | | E(DIHE)=2856.070 E(IMPR)=309.217 E(VDW )=571.839 E(ELEC)=-20571.609 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=93.069 | | 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)=44.796 E(kin)=36.901 temperature=2.113 | | Etotal =54.986 grad(E)=0.173 E(BOND)=33.787 E(ANGL)=21.092 | | E(DIHE)=6.153 E(IMPR)=9.910 E(VDW )=44.876 E(ELEC)=29.189 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=8.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4711.408 E(kin)=7447.139 temperature=426.345 | | Etotal =-12158.547 grad(E)=32.501 E(BOND)=2478.446 E(ANGL)=2038.859 | | E(DIHE)=2860.664 E(IMPR)=325.521 E(VDW )=547.846 E(ELEC)=-20521.494 | | E(HARM)=0.000 E(CDIH)=14.982 E(NCS )=0.000 E(NOE )=96.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.793 E(kin)=62.648 temperature=3.587 | | Etotal =114.384 grad(E)=0.248 E(BOND)=36.132 E(ANGL)=44.675 | | E(DIHE)=14.382 E(IMPR)=21.233 E(VDW )=51.833 E(ELEC)=83.273 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=8.016 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.02869 0.00828 -0.03969 ang. mom. [amu A/ps] : -26493.38248-245549.94484 70604.48896 kin. ener. [Kcal/mol] : 0.86379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5115.159 E(kin)=6962.899 temperature=398.622 | | Etotal =-12078.058 grad(E)=32.178 E(BOND)=2406.827 E(ANGL)=2111.097 | | E(DIHE)=2857.449 E(IMPR)=451.449 E(VDW )=498.236 E(ELEC)=-20508.905 | | E(HARM)=0.000 E(CDIH)=10.906 E(NCS )=0.000 E(NOE )=94.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5608.498 E(kin)=7023.333 temperature=402.082 | | Etotal =-12631.831 grad(E)=31.184 E(BOND)=2324.453 E(ANGL)=1951.321 | | E(DIHE)=2871.839 E(IMPR)=319.900 E(VDW )=594.554 E(ELEC)=-20792.142 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=92.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5428.686 E(kin)=7047.534 temperature=403.468 | | Etotal =-12476.220 grad(E)=31.539 E(BOND)=2363.753 E(ANGL)=1971.404 | | E(DIHE)=2854.697 E(IMPR)=330.233 E(VDW )=479.669 E(ELEC)=-20582.151 | | E(HARM)=0.000 E(CDIH)=14.889 E(NCS )=0.000 E(NOE )=91.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.877 E(kin)=48.208 temperature=2.760 | | Etotal =138.606 grad(E)=0.225 E(BOND)=36.384 E(ANGL)=48.131 | | E(DIHE)=8.321 E(IMPR)=32.642 E(VDW )=51.088 E(ELEC)=82.676 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5729.618 E(kin)=7000.108 temperature=400.753 | | Etotal =-12729.726 grad(E)=31.446 E(BOND)=2378.797 E(ANGL)=1841.226 | | E(DIHE)=2852.712 E(IMPR)=311.543 E(VDW )=517.230 E(ELEC)=-20756.821 | | E(HARM)=0.000 E(CDIH)=13.419 E(NCS )=0.000 E(NOE )=112.169 | | 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)=-5694.895 E(kin)=7002.526 temperature=400.891 | | Etotal =-12697.421 grad(E)=31.290 E(BOND)=2345.307 E(ANGL)=1923.728 | | E(DIHE)=2860.874 E(IMPR)=320.134 E(VDW )=555.903 E(ELEC)=-20813.946 | | E(HARM)=0.000 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=97.249 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.671 E(kin)=32.294 temperature=1.849 | | Etotal =44.501 grad(E)=0.156 E(BOND)=31.717 E(ANGL)=26.367 | | E(DIHE)=11.111 E(IMPR)=8.254 E(VDW )=31.109 E(ELEC)=35.029 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=7.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5561.790 E(kin)=7025.030 temperature=402.179 | | Etotal =-12586.820 grad(E)=31.415 E(BOND)=2354.530 E(ANGL)=1947.566 | | E(DIHE)=2857.785 E(IMPR)=325.184 E(VDW )=517.786 E(ELEC)=-20698.049 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=94.267 | | 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)=178.582 E(kin)=46.796 temperature=2.679 | | Etotal =151.091 grad(E)=0.230 E(BOND)=35.355 E(ANGL)=45.543 | | E(DIHE)=10.290 E(IMPR)=24.338 E(VDW )=56.937 E(ELEC)=132.149 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5830.091 E(kin)=7060.667 temperature=404.219 | | Etotal =-12890.758 grad(E)=30.981 E(BOND)=2328.018 E(ANGL)=1873.672 | | E(DIHE)=2848.570 E(IMPR)=293.575 E(VDW )=555.416 E(ELEC)=-20897.863 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=98.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5776.659 E(kin)=6999.903 temperature=400.741 | | Etotal =-12776.562 grad(E)=31.204 E(BOND)=2330.750 E(ANGL)=1902.885 | | E(DIHE)=2853.822 E(IMPR)=321.857 E(VDW )=581.039 E(ELEC)=-20872.280 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=93.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.332 E(kin)=41.467 temperature=2.374 | | Etotal =46.580 grad(E)=0.118 E(BOND)=29.902 E(ANGL)=23.622 | | E(DIHE)=8.541 E(IMPR)=11.641 E(VDW )=22.123 E(ELEC)=40.814 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=8.704 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5633.413 E(kin)=7016.654 temperature=401.700 | | Etotal =-12650.068 grad(E)=31.344 E(BOND)=2346.603 E(ANGL)=1932.673 | | E(DIHE)=2856.464 E(IMPR)=324.075 E(VDW )=538.870 E(ELEC)=-20756.126 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=93.874 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.096 E(kin)=46.619 temperature=2.669 | | Etotal =154.734 grad(E)=0.223 E(BOND)=35.454 E(ANGL)=44.860 | | E(DIHE)=9.920 E(IMPR)=21.036 E(VDW )=56.687 E(ELEC)=137.635 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=7.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5921.544 E(kin)=6966.298 temperature=398.817 | | Etotal =-12887.842 grad(E)=30.878 E(BOND)=2310.213 E(ANGL)=1879.058 | | E(DIHE)=2849.370 E(IMPR)=341.274 E(VDW )=561.269 E(ELEC)=-20931.656 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=89.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5873.882 E(kin)=6995.228 temperature=400.473 | | Etotal =-12869.110 grad(E)=31.109 E(BOND)=2320.583 E(ANGL)=1891.662 | | E(DIHE)=2861.282 E(IMPR)=315.231 E(VDW )=525.615 E(ELEC)=-20890.208 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=93.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.726 E(kin)=39.957 temperature=2.288 | | Etotal =53.268 grad(E)=0.224 E(BOND)=26.285 E(ANGL)=27.313 | | E(DIHE)=7.392 E(IMPR)=12.839 E(VDW )=22.849 E(ELEC)=55.418 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=4.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5693.531 E(kin)=7011.298 temperature=401.393 | | Etotal =-12704.828 grad(E)=31.285 E(BOND)=2340.098 E(ANGL)=1922.420 | | E(DIHE)=2857.669 E(IMPR)=321.864 E(VDW )=535.557 E(ELEC)=-20789.646 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=93.878 | | 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)=187.047 E(kin)=45.992 temperature=2.633 | | Etotal =166.321 grad(E)=0.246 E(BOND)=35.248 E(ANGL)=44.846 | | E(DIHE)=9.582 E(IMPR)=19.691 E(VDW )=50.730 E(ELEC)=135.448 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=7.306 | | 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] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.01148 0.03253 0.03366 ang. mom. [amu A/ps] : 72421.13578 234051.83709 122459.28826 kin. ener. [Kcal/mol] : 0.81333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6298.708 E(kin)=6440.679 temperature=368.725 | | Etotal =-12739.387 grad(E)=30.762 E(BOND)=2272.008 E(ANGL)=1929.208 | | E(DIHE)=2849.370 E(IMPR)=477.784 E(VDW )=561.269 E(ELEC)=-20931.656 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=89.621 | | 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 752763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6709.747 E(kin)=6585.594 temperature=377.022 | | Etotal =-13295.341 grad(E)=30.215 E(BOND)=2179.989 E(ANGL)=1790.793 | | E(DIHE)=2838.424 E(IMPR)=329.925 E(VDW )=518.103 E(ELEC)=-21063.846 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=101.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6493.173 E(kin)=6603.607 temperature=378.053 | | Etotal =-13096.780 grad(E)=30.469 E(BOND)=2237.741 E(ANGL)=1814.564 | | E(DIHE)=2841.549 E(IMPR)=351.872 E(VDW )=532.675 E(ELEC)=-20981.586 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=92.386 | | 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)=136.424 E(kin)=42.607 temperature=2.439 | | Etotal =140.984 grad(E)=0.253 E(BOND)=35.346 E(ANGL)=42.963 | | E(DIHE)=6.355 E(IMPR)=27.686 E(VDW )=25.806 E(ELEC)=50.839 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6735.216 E(kin)=6518.548 temperature=373.183 | | Etotal =-13253.764 grad(E)=30.365 E(BOND)=2190.615 E(ANGL)=1799.960 | | E(DIHE)=2858.464 E(IMPR)=337.211 E(VDW )=697.017 E(ELEC)=-21256.166 | | E(HARM)=0.000 E(CDIH)=16.675 E(NCS )=0.000 E(NOE )=102.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6693.720 E(kin)=6552.506 temperature=375.128 | | Etotal =-13246.226 grad(E)=30.272 E(BOND)=2214.648 E(ANGL)=1787.499 | | E(DIHE)=2854.603 E(IMPR)=333.688 E(VDW )=622.947 E(ELEC)=-21169.915 | | E(HARM)=0.000 E(CDIH)=15.796 E(NCS )=0.000 E(NOE )=94.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.386 E(kin)=38.718 temperature=2.217 | | Etotal =44.783 grad(E)=0.226 E(BOND)=40.078 E(ANGL)=29.032 | | E(DIHE)=8.241 E(IMPR)=12.604 E(VDW )=41.744 E(ELEC)=58.337 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=3.688 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6593.447 E(kin)=6578.057 temperature=376.590 | | Etotal =-13171.503 grad(E)=30.371 E(BOND)=2226.195 E(ANGL)=1801.031 | | E(DIHE)=2848.076 E(IMPR)=342.780 E(VDW )=577.811 E(ELEC)=-21075.750 | | E(HARM)=0.000 E(CDIH)=14.907 E(NCS )=0.000 E(NOE )=93.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.040 E(kin)=48.063 temperature=2.752 | | Etotal =128.548 grad(E)=0.259 E(BOND)=39.511 E(ANGL)=39.083 | | E(DIHE)=9.837 E(IMPR)=23.353 E(VDW )=56.934 E(ELEC)=108.908 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=5.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6786.448 E(kin)=6576.425 temperature=376.497 | | Etotal =-13362.872 grad(E)=30.109 E(BOND)=2192.147 E(ANGL)=1784.351 | | E(DIHE)=2878.272 E(IMPR)=311.708 E(VDW )=648.622 E(ELEC)=-21275.571 | | E(HARM)=0.000 E(CDIH)=12.396 E(NCS )=0.000 E(NOE )=85.202 | | 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)=-6760.489 E(kin)=6557.530 temperature=375.415 | | Etotal =-13318.020 grad(E)=30.216 E(BOND)=2217.244 E(ANGL)=1779.193 | | E(DIHE)=2863.052 E(IMPR)=323.964 E(VDW )=673.731 E(ELEC)=-21282.528 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=92.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.854 E(kin)=39.176 temperature=2.243 | | Etotal =49.614 grad(E)=0.205 E(BOND)=39.805 E(ANGL)=26.081 | | E(DIHE)=14.298 E(IMPR)=18.273 E(VDW )=23.258 E(ELEC)=23.049 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=9.067 | | 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)=-6649.127 E(kin)=6571.215 temperature=376.199 | | Etotal =-13220.342 grad(E)=30.319 E(BOND)=2223.211 E(ANGL)=1793.752 | | E(DIHE)=2853.068 E(IMPR)=336.508 E(VDW )=609.785 E(ELEC)=-21144.676 | | E(HARM)=0.000 E(CDIH)=14.949 E(NCS )=0.000 E(NOE )=93.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.124 E(kin)=46.317 temperature=2.652 | | Etotal =128.869 grad(E)=0.253 E(BOND)=39.833 E(ANGL)=36.757 | | E(DIHE)=13.509 E(IMPR)=23.528 E(VDW )=66.226 E(ELEC)=132.612 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=6.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6867.104 E(kin)=6534.706 temperature=374.109 | | Etotal =-13401.810 grad(E)=30.016 E(BOND)=2194.018 E(ANGL)=1775.509 | | E(DIHE)=2864.102 E(IMPR)=334.028 E(VDW )=702.158 E(ELEC)=-21385.792 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=99.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6829.097 E(kin)=6558.876 temperature=375.492 | | Etotal =-13387.973 grad(E)=30.158 E(BOND)=2223.566 E(ANGL)=1768.727 | | E(DIHE)=2859.448 E(IMPR)=313.184 E(VDW )=679.254 E(ELEC)=-21341.117 | | E(HARM)=0.000 E(CDIH)=16.006 E(NCS )=0.000 E(NOE )=92.959 | | 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)=31.884 E(kin)=34.777 temperature=1.991 | | Etotal =44.598 grad(E)=0.196 E(BOND)=33.126 E(ANGL)=32.129 | | E(DIHE)=7.830 E(IMPR)=12.957 E(VDW )=21.032 E(ELEC)=33.667 | | E(HARM)=0.000 E(CDIH)=3.391 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 200 steps ----------------------------- | E(kin)+E(total)=-6694.120 E(kin)=6568.130 temperature=376.022 | | Etotal =-13262.250 grad(E)=30.279 E(BOND)=2223.300 E(ANGL)=1787.496 | | E(DIHE)=2854.663 E(IMPR)=330.677 E(VDW )=627.152 E(ELEC)=-21193.787 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=93.036 | | 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)=145.097 E(kin)=44.043 temperature=2.521 | | Etotal =134.987 grad(E)=0.250 E(BOND)=38.267 E(ANGL)=37.266 | | E(DIHE)=12.642 E(IMPR)=23.646 E(VDW )=65.612 E(ELEC)=143.904 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00431 0.02981 -0.01454 ang. mom. [amu A/ps] :-126192.65898-232012.28097 19737.64598 kin. ener. [Kcal/mol] : 0.39171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7291.167 E(kin)=5963.400 temperature=341.402 | | Etotal =-13254.567 grad(E)=29.972 E(BOND)=2158.710 E(ANGL)=1824.449 | | E(DIHE)=2864.102 E(IMPR)=467.639 E(VDW )=702.158 E(ELEC)=-21385.792 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=99.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7607.883 E(kin)=6157.989 temperature=352.542 | | Etotal =-13765.873 grad(E)=28.800 E(BOND)=2041.737 E(ANGL)=1691.984 | | E(DIHE)=2857.846 E(IMPR)=308.763 E(VDW )=605.675 E(ELEC)=-21373.011 | | E(HARM)=0.000 E(CDIH)=16.105 E(NCS )=0.000 E(NOE )=85.028 | | 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)=-7485.338 E(kin)=6154.641 temperature=352.350 | | Etotal =-13639.979 grad(E)=29.070 E(BOND)=2093.473 E(ANGL)=1700.219 | | E(DIHE)=2857.976 E(IMPR)=343.183 E(VDW )=616.767 E(ELEC)=-21362.038 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=93.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.100 E(kin)=49.149 temperature=2.814 | | Etotal =113.701 grad(E)=0.233 E(BOND)=39.152 E(ANGL)=38.930 | | E(DIHE)=7.363 E(IMPR)=30.823 E(VDW )=21.309 E(ELEC)=31.062 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=7.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7678.777 E(kin)=6109.156 temperature=349.746 | | Etotal =-13787.933 grad(E)=28.920 E(BOND)=2063.940 E(ANGL)=1648.024 | | E(DIHE)=2852.891 E(IMPR)=341.795 E(VDW )=722.355 E(ELEC)=-21534.955 | | E(HARM)=0.000 E(CDIH)=14.853 E(NCS )=0.000 E(NOE )=103.165 | | 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)=-7608.462 E(kin)=6121.777 temperature=350.469 | | Etotal =-13730.240 grad(E)=28.932 E(BOND)=2082.871 E(ANGL)=1686.026 | | E(DIHE)=2852.825 E(IMPR)=337.860 E(VDW )=640.213 E(ELEC)=-21436.007 | | E(HARM)=0.000 E(CDIH)=14.097 E(NCS )=0.000 E(NOE )=91.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.198 E(kin)=32.904 temperature=1.884 | | Etotal =51.923 grad(E)=0.104 E(BOND)=29.066 E(ANGL)=34.476 | | E(DIHE)=7.793 E(IMPR)=13.103 E(VDW )=36.836 E(ELEC)=72.829 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7546.900 E(kin)=6138.209 temperature=351.409 | | Etotal =-13685.109 grad(E)=29.001 E(BOND)=2088.172 E(ANGL)=1693.123 | | E(DIHE)=2855.400 E(IMPR)=340.521 E(VDW )=628.490 E(ELEC)=-21399.023 | | E(HARM)=0.000 E(CDIH)=15.292 E(NCS )=0.000 E(NOE )=92.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.083 E(kin)=44.935 temperature=2.572 | | Etotal =99.241 grad(E)=0.193 E(BOND)=34.885 E(ANGL)=37.449 | | E(DIHE)=8.006 E(IMPR)=23.832 E(VDW )=32.294 E(ELEC)=67.099 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=7.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7750.547 E(kin)=6103.140 temperature=349.402 | | Etotal =-13853.687 grad(E)=28.978 E(BOND)=2051.955 E(ANGL)=1714.952 | | E(DIHE)=2860.956 E(IMPR)=294.770 E(VDW )=699.837 E(ELEC)=-21573.968 | | E(HARM)=0.000 E(CDIH)=13.632 E(NCS )=0.000 E(NOE )=84.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7751.068 E(kin)=6122.239 temperature=350.495 | | Etotal =-13873.308 grad(E)=28.796 E(BOND)=2072.142 E(ANGL)=1658.768 | | E(DIHE)=2849.535 E(IMPR)=311.046 E(VDW )=688.063 E(ELEC)=-21565.379 | | E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=99.982 | | 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)=31.409 E(kin)=41.128 temperature=2.355 | | Etotal =39.592 grad(E)=0.123 E(BOND)=28.205 E(ANGL)=31.785 | | E(DIHE)=8.435 E(IMPR)=12.132 E(VDW )=22.095 E(ELEC)=28.949 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=8.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7614.956 E(kin)=6132.886 temperature=351.104 | | Etotal =-13747.842 grad(E)=28.933 E(BOND)=2082.828 E(ANGL)=1681.671 | | E(DIHE)=2853.445 E(IMPR)=330.696 E(VDW )=648.348 E(ELEC)=-21454.475 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=95.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.382 E(kin)=44.346 temperature=2.539 | | Etotal =122.307 grad(E)=0.198 E(BOND)=33.669 E(ANGL)=39.166 | | E(DIHE)=8.608 E(IMPR)=24.915 E(VDW )=40.579 E(ELEC)=97.112 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=8.507 | | 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 756281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7884.523 E(kin)=6093.395 temperature=348.844 | | Etotal =-13977.917 grad(E)=29.010 E(BOND)=2047.400 E(ANGL)=1665.773 | | E(DIHE)=2831.467 E(IMPR)=326.439 E(VDW )=744.723 E(ELEC)=-21698.754 | | E(HARM)=0.000 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=91.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7789.569 E(kin)=6131.210 temperature=351.009 | | Etotal =-13920.780 grad(E)=28.806 E(BOND)=2081.386 E(ANGL)=1657.194 | | E(DIHE)=2850.280 E(IMPR)=320.556 E(VDW )=697.333 E(ELEC)=-21628.472 | | E(HARM)=0.000 E(CDIH)=11.212 E(NCS )=0.000 E(NOE )=89.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.857 E(kin)=34.427 temperature=1.971 | | Etotal =62.889 grad(E)=0.283 E(BOND)=33.160 E(ANGL)=29.330 | | E(DIHE)=10.863 E(IMPR)=9.666 E(VDW )=14.117 E(ELEC)=47.897 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=6.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7658.610 E(kin)=6132.467 temperature=351.081 | | Etotal =-13791.077 grad(E)=28.901 E(BOND)=2082.468 E(ANGL)=1675.552 | | E(DIHE)=2852.654 E(IMPR)=328.161 E(VDW )=660.594 E(ELEC)=-21497.974 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=93.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.995 E(kin)=42.093 temperature=2.410 | | Etotal =133.476 grad(E)=0.229 E(BOND)=33.548 E(ANGL)=38.443 | | E(DIHE)=9.325 E(IMPR)=22.543 E(VDW )=41.650 E(ELEC)=115.426 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=8.445 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.03484 -0.00278 0.05060 ang. mom. [amu A/ps] : 20615.20650 102073.32764-114411.82855 kin. ener. [Kcal/mol] : 1.32422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8166.887 E(kin)=5666.325 temperature=324.394 | | Etotal =-13833.213 grad(E)=29.078 E(BOND)=2014.947 E(ANGL)=1712.355 | | E(DIHE)=2831.467 E(IMPR)=457.014 E(VDW )=744.723 E(ELEC)=-21698.754 | | E(HARM)=0.000 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=91.825 | | 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 757819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8597.997 E(kin)=5693.870 temperature=325.971 | | Etotal =-14291.867 grad(E)=28.344 E(BOND)=2019.219 E(ANGL)=1628.992 | | E(DIHE)=2851.434 E(IMPR)=298.932 E(VDW )=795.941 E(ELEC)=-21976.679 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=79.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8463.600 E(kin)=5729.775 temperature=328.027 | | Etotal =-14193.376 grad(E)=28.513 E(BOND)=2030.936 E(ANGL)=1597.757 | | E(DIHE)=2840.664 E(IMPR)=324.393 E(VDW )=732.453 E(ELEC)=-21821.202 | | E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=89.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.426 E(kin)=53.755 temperature=3.077 | | Etotal =114.161 grad(E)=0.288 E(BOND)=34.843 E(ANGL)=32.082 | | E(DIHE)=9.996 E(IMPR)=29.793 E(VDW )=43.208 E(ELEC)=92.740 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8792.077 E(kin)=5691.963 temperature=325.862 | | Etotal =-14484.040 grad(E)=27.982 E(BOND)=2001.068 E(ANGL)=1548.005 | | E(DIHE)=2865.809 E(IMPR)=291.963 E(VDW )=843.474 E(ELEC)=-22135.512 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=91.931 | | 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)=-8688.697 E(kin)=5700.849 temperature=326.371 | | Etotal =-14389.547 grad(E)=28.216 E(BOND)=2006.751 E(ANGL)=1543.523 | | E(DIHE)=2862.818 E(IMPR)=309.143 E(VDW )=834.566 E(ELEC)=-22050.718 | | E(HARM)=0.000 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=92.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.359 E(kin)=34.800 temperature=1.992 | | Etotal =59.960 grad(E)=0.223 E(BOND)=26.189 E(ANGL)=35.225 | | E(DIHE)=5.177 E(IMPR)=13.551 E(VDW )=18.349 E(ELEC)=61.123 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8576.149 E(kin)=5715.312 temperature=327.199 | | Etotal =-14291.461 grad(E)=28.365 E(BOND)=2018.844 E(ANGL)=1570.640 | | E(DIHE)=2851.741 E(IMPR)=316.768 E(VDW )=783.509 E(ELEC)=-21935.960 | | E(HARM)=0.000 E(CDIH)=11.980 E(NCS )=0.000 E(NOE )=91.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.393 E(kin)=47.534 temperature=2.721 | | Etotal =133.921 grad(E)=0.298 E(BOND)=33.109 E(ANGL)=43.248 | | E(DIHE)=13.641 E(IMPR)=24.367 E(VDW )=60.898 E(ELEC)=139.061 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=5.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8828.491 E(kin)=5766.947 temperature=330.155 | | Etotal =-14595.439 grad(E)=27.921 E(BOND)=1964.535 E(ANGL)=1576.121 | | E(DIHE)=2844.442 E(IMPR)=310.118 E(VDW )=855.336 E(ELEC)=-22242.140 | | E(HARM)=0.000 E(CDIH)=11.625 E(NCS )=0.000 E(NOE )=84.524 | | 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)=-8796.957 E(kin)=5683.408 temperature=325.372 | | Etotal =-14480.365 grad(E)=28.085 E(BOND)=2000.080 E(ANGL)=1559.350 | | E(DIHE)=2862.172 E(IMPR)=310.109 E(VDW )=831.823 E(ELEC)=-22145.708 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=89.685 | | 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)=12.900 E(kin)=31.829 temperature=1.822 | | Etotal =36.211 grad(E)=0.158 E(BOND)=32.545 E(ANGL)=21.403 | | E(DIHE)=8.881 E(IMPR)=12.455 E(VDW )=18.902 E(ELEC)=49.887 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=5.781 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8649.752 E(kin)=5704.677 temperature=326.590 | | Etotal =-14354.429 grad(E)=28.271 E(BOND)=2012.589 E(ANGL)=1566.876 | | E(DIHE)=2855.218 E(IMPR)=314.549 E(VDW )=799.614 E(ELEC)=-22005.876 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=90.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.651 E(kin)=45.500 temperature=2.605 | | Etotal =142.561 grad(E)=0.291 E(BOND)=34.089 E(ANGL)=37.788 | | E(DIHE)=13.210 E(IMPR)=21.387 E(VDW )=55.769 E(ELEC)=153.290 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8941.015 E(kin)=5675.350 temperature=324.911 | | Etotal =-14616.365 grad(E)=27.865 E(BOND)=1972.004 E(ANGL)=1535.909 | | E(DIHE)=2824.291 E(IMPR)=291.795 E(VDW )=813.748 E(ELEC)=-22170.508 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=103.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8924.404 E(kin)=5688.451 temperature=325.661 | | Etotal =-14612.855 grad(E)=27.903 E(BOND)=1981.736 E(ANGL)=1551.878 | | E(DIHE)=2840.430 E(IMPR)=310.120 E(VDW )=799.551 E(ELEC)=-22201.911 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=93.721 | | 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)=24.626 E(kin)=29.446 temperature=1.686 | | Etotal =22.233 grad(E)=0.108 E(BOND)=34.531 E(ANGL)=27.810 | | E(DIHE)=5.909 E(IMPR)=10.709 E(VDW )=33.620 E(ELEC)=34.210 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=6.683 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8718.415 E(kin)=5700.621 temperature=326.358 | | Etotal =-14419.036 grad(E)=28.179 E(BOND)=2004.876 E(ANGL)=1563.127 | | E(DIHE)=2851.521 E(IMPR)=313.441 E(VDW )=799.598 E(ELEC)=-22054.885 | | E(HARM)=0.000 E(CDIH)=11.926 E(NCS )=0.000 E(NOE )=91.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.423 E(kin)=42.647 temperature=2.442 | | Etotal =166.998 grad(E)=0.303 E(BOND)=36.717 E(ANGL)=36.145 | | E(DIHE)=13.439 E(IMPR)=19.375 E(VDW )=51.139 E(ELEC)=158.498 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=6.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.02782 0.02446 -0.03458 ang. mom. [amu A/ps] : 27376.75216-166420.34051-142813.94480 kin. ener. [Kcal/mol] : 0.89908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9251.707 E(kin)=5237.538 temperature=299.846 | | Etotal =-14489.245 grad(E)=27.993 E(BOND)=1939.157 E(ANGL)=1581.864 | | E(DIHE)=2824.291 E(IMPR)=405.808 E(VDW )=813.748 E(ELEC)=-22170.508 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=103.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9765.859 E(kin)=5301.335 temperature=303.499 | | Etotal =-15067.194 grad(E)=26.837 E(BOND)=1843.879 E(ANGL)=1462.252 | | E(DIHE)=2847.214 E(IMPR)=291.491 E(VDW )=885.531 E(ELEC)=-22500.074 | | E(HARM)=0.000 E(CDIH)=13.322 E(NCS )=0.000 E(NOE )=89.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9535.567 E(kin)=5303.944 temperature=303.648 | | Etotal =-14839.511 grad(E)=27.385 E(BOND)=1925.990 E(ANGL)=1494.932 | | E(DIHE)=2834.140 E(IMPR)=297.921 E(VDW )=814.595 E(ELEC)=-22313.291 | | E(HARM)=0.000 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=93.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.514 E(kin)=33.258 temperature=1.904 | | Etotal =146.470 grad(E)=0.281 E(BOND)=37.535 E(ANGL)=35.029 | | E(DIHE)=6.967 E(IMPR)=24.300 E(VDW )=28.069 E(ELEC)=106.965 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=8.358 | | 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 763748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9901.469 E(kin)=5272.592 temperature=301.853 | | Etotal =-15174.061 grad(E)=26.825 E(BOND)=1876.707 E(ANGL)=1425.711 | | E(DIHE)=2849.875 E(IMPR)=310.222 E(VDW )=1000.791 E(ELEC)=-22742.401 | | E(HARM)=0.000 E(CDIH)=11.841 E(NCS )=0.000 E(NOE )=93.193 | | 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)=-9844.094 E(kin)=5256.329 temperature=300.922 | | Etotal =-15100.423 grad(E)=26.979 E(BOND)=1891.117 E(ANGL)=1445.321 | | E(DIHE)=2848.281 E(IMPR)=301.596 E(VDW )=900.855 E(ELEC)=-22588.546 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=90.080 | | 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)=36.343 E(kin)=29.494 temperature=1.688 | | Etotal =44.265 grad(E)=0.264 E(BOND)=19.984 E(ANGL)=28.237 | | E(DIHE)=9.259 E(IMPR)=10.794 E(VDW )=64.751 E(ELEC)=88.298 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=7.880 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9689.831 E(kin)=5280.136 temperature=302.285 | | Etotal =-14969.967 grad(E)=27.182 E(BOND)=1908.554 E(ANGL)=1470.126 | | E(DIHE)=2841.210 E(IMPR)=299.759 E(VDW )=857.725 E(ELEC)=-22450.919 | | E(HARM)=0.000 E(CDIH)=11.757 E(NCS )=0.000 E(NOE )=91.820 | | 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 100 steps ----------------------- | E(kin)+E(total)=191.588 E(kin)=39.431 temperature=2.257 | | Etotal =169.485 grad(E)=0.340 E(BOND)=34.758 E(ANGL)=40.342 | | E(DIHE)=10.822 E(IMPR)=18.891 E(VDW )=65.958 E(ELEC)=168.998 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=8.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9924.995 E(kin)=5219.196 temperature=298.796 | | Etotal =-15144.192 grad(E)=27.446 E(BOND)=1876.740 E(ANGL)=1492.572 | | E(DIHE)=2850.975 E(IMPR)=282.781 E(VDW )=908.415 E(ELEC)=-22649.702 | | E(HARM)=0.000 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=82.254 | | 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)=-9923.553 E(kin)=5244.086 temperature=300.221 | | Etotal =-15167.639 grad(E)=26.893 E(BOND)=1886.794 E(ANGL)=1427.469 | | E(DIHE)=2839.263 E(IMPR)=284.917 E(VDW )=926.196 E(ELEC)=-22639.357 | | E(HARM)=0.000 E(CDIH)=13.513 E(NCS )=0.000 E(NOE )=93.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.617 E(kin)=39.177 temperature=2.243 | | Etotal =41.690 grad(E)=0.399 E(BOND)=25.027 E(ANGL)=34.524 | | E(DIHE)=9.425 E(IMPR)=13.349 E(VDW )=62.185 E(ELEC)=77.231 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=5.663 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9767.738 E(kin)=5268.120 temperature=301.597 | | Etotal =-15035.858 grad(E)=27.086 E(BOND)=1901.300 E(ANGL)=1455.907 | | E(DIHE)=2840.561 E(IMPR)=294.812 E(VDW )=880.549 E(ELEC)=-22513.732 | | E(HARM)=0.000 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=92.402 | | 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 150 steps ----------------------- | E(kin)+E(total)=191.417 E(kin)=42.860 temperature=2.454 | | Etotal =168.560 grad(E)=0.385 E(BOND)=33.458 E(ANGL)=43.436 | | E(DIHE)=10.418 E(IMPR)=18.608 E(VDW )=72.327 E(ELEC)=170.057 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=7.574 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9982.520 E(kin)=5241.389 temperature=300.067 | | Etotal =-15223.909 grad(E)=27.108 E(BOND)=1878.662 E(ANGL)=1459.156 | | E(DIHE)=2835.595 E(IMPR)=297.467 E(VDW )=914.890 E(ELEC)=-22709.971 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=89.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9930.777 E(kin)=5247.106 temperature=300.394 | | Etotal =-15177.883 grad(E)=26.922 E(BOND)=1894.249 E(ANGL)=1445.101 | | E(DIHE)=2834.386 E(IMPR)=299.262 E(VDW )=943.767 E(ELEC)=-22695.176 | | E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=87.883 | | 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)=36.044 E(kin)=39.382 temperature=2.255 | | Etotal =56.116 grad(E)=0.318 E(BOND)=25.060 E(ANGL)=31.487 | | E(DIHE)=8.445 E(IMPR)=12.420 E(VDW )=32.782 E(ELEC)=34.976 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9808.498 E(kin)=5262.866 temperature=301.296 | | Etotal =-15071.364 grad(E)=27.045 E(BOND)=1899.537 E(ANGL)=1453.206 | | E(DIHE)=2839.018 E(IMPR)=295.924 E(VDW )=896.353 E(ELEC)=-22559.093 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=91.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.078 E(kin)=42.991 temperature=2.461 | | Etotal =160.869 grad(E)=0.376 E(BOND)=31.716 E(ANGL)=41.046 | | E(DIHE)=10.314 E(IMPR)=17.378 E(VDW )=70.295 E(ELEC)=167.834 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=7.063 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.03076 -0.03790 -0.04963 ang. mom. [amu A/ps] : 76972.59360 -35333.55529 -76475.74821 kin. ener. [Kcal/mol] : 1.69691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10262.580 E(kin)=4853.439 temperature=277.857 | | Etotal =-15116.019 grad(E)=27.341 E(BOND)=1847.864 E(ANGL)=1501.505 | | E(DIHE)=2835.595 E(IMPR)=393.806 E(VDW )=914.890 E(ELEC)=-22709.971 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=89.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10777.759 E(kin)=4809.688 temperature=275.352 | | Etotal =-15587.447 grad(E)=25.840 E(BOND)=1817.083 E(ANGL)=1347.024 | | E(DIHE)=2851.905 E(IMPR)=265.433 E(VDW )=940.477 E(ELEC)=-22918.046 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=99.440 | | 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)=-10608.041 E(kin)=4864.764 temperature=278.505 | | Etotal =-15472.806 grad(E)=26.208 E(BOND)=1820.632 E(ANGL)=1366.890 | | E(DIHE)=2846.360 E(IMPR)=286.645 E(VDW )=882.049 E(ELEC)=-22778.552 | | E(HARM)=0.000 E(CDIH)=12.441 E(NCS )=0.000 E(NOE )=90.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.516 E(kin)=49.531 temperature=2.836 | | Etotal =119.776 grad(E)=0.396 E(BOND)=30.154 E(ANGL)=42.117 | | E(DIHE)=10.590 E(IMPR)=27.538 E(VDW )=30.234 E(ELEC)=60.577 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10879.111 E(kin)=4823.796 temperature=276.160 | | Etotal =-15702.907 grad(E)=25.404 E(BOND)=1797.500 E(ANGL)=1320.559 | | E(DIHE)=2852.649 E(IMPR)=265.578 E(VDW )=934.148 E(ELEC)=-22975.520 | | E(HARM)=0.000 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=91.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10819.594 E(kin)=4815.522 temperature=275.686 | | Etotal =-15635.115 grad(E)=25.917 E(BOND)=1807.466 E(ANGL)=1335.029 | | E(DIHE)=2847.048 E(IMPR)=268.766 E(VDW )=925.499 E(ELEC)=-22927.951 | | E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=98.450 | | 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)=32.071 E(kin)=40.583 temperature=2.323 | | Etotal =53.846 grad(E)=0.407 E(BOND)=26.415 E(ANGL)=34.191 | | E(DIHE)=8.212 E(IMPR)=8.204 E(VDW )=20.242 E(ELEC)=34.095 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=9.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10713.818 E(kin)=4840.143 temperature=277.096 | | Etotal =-15553.961 grad(E)=26.063 E(BOND)=1814.049 E(ANGL)=1350.960 | | E(DIHE)=2846.704 E(IMPR)=277.706 E(VDW )=903.774 E(ELEC)=-22853.252 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=94.590 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.254 E(kin)=51.540 temperature=2.951 | | Etotal =123.324 grad(E)=0.427 E(BOND)=29.100 E(ANGL)=41.536 | | E(DIHE)=9.482 E(IMPR)=22.198 E(VDW )=33.674 E(ELEC)=89.420 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=7.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10951.098 E(kin)=4809.386 temperature=275.335 | | Etotal =-15760.484 grad(E)=25.708 E(BOND)=1781.725 E(ANGL)=1327.283 | | E(DIHE)=2827.149 E(IMPR)=266.888 E(VDW )=909.263 E(ELEC)=-22979.235 | | E(HARM)=0.000 E(CDIH)=12.073 E(NCS )=0.000 E(NOE )=94.371 | | 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)=-10903.216 E(kin)=4812.560 temperature=275.517 | | Etotal =-15715.776 grad(E)=25.819 E(BOND)=1797.768 E(ANGL)=1327.995 | | E(DIHE)=2840.573 E(IMPR)=273.843 E(VDW )=962.724 E(ELEC)=-23021.424 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=90.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.605 E(kin)=36.415 temperature=2.085 | | Etotal =43.012 grad(E)=0.348 E(BOND)=28.760 E(ANGL)=31.699 | | E(DIHE)=8.101 E(IMPR)=11.840 E(VDW )=18.143 E(ELEC)=18.307 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=4.103 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10776.950 E(kin)=4830.949 temperature=276.569 | | Etotal =-15607.899 grad(E)=25.981 E(BOND)=1808.622 E(ANGL)=1343.305 | | E(DIHE)=2844.660 E(IMPR)=276.418 E(VDW )=923.424 E(ELEC)=-22909.309 | | E(HARM)=0.000 E(CDIH)=11.685 E(NCS )=0.000 E(NOE )=93.295 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.473 E(kin)=48.806 temperature=2.794 | | Etotal =128.743 grad(E)=0.418 E(BOND)=29.986 E(ANGL)=40.028 | | E(DIHE)=9.496 E(IMPR)=19.456 E(VDW )=40.471 E(ELEC)=108.292 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=7.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10972.320 E(kin)=4829.797 temperature=276.503 | | Etotal =-15802.117 grad(E)=25.731 E(BOND)=1778.802 E(ANGL)=1333.607 | | E(DIHE)=2843.712 E(IMPR)=262.364 E(VDW )=1048.616 E(ELEC)=-23172.713 | | E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=95.602 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10974.868 E(kin)=4807.559 temperature=275.230 | | Etotal =-15782.426 grad(E)=25.708 E(BOND)=1786.003 E(ANGL)=1324.366 | | E(DIHE)=2831.883 E(IMPR)=262.616 E(VDW )=959.004 E(ELEC)=-23051.305 | | E(HARM)=0.000 E(CDIH)=10.638 E(NCS )=0.000 E(NOE )=94.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.583 E(kin)=24.206 temperature=1.386 | | Etotal =25.101 grad(E)=0.217 E(BOND)=28.837 E(ANGL)=25.055 | | E(DIHE)=6.110 E(IMPR)=8.774 E(VDW )=53.547 E(ELEC)=69.179 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=2.808 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10826.430 E(kin)=4825.101 temperature=276.235 | | Etotal =-15651.531 grad(E)=25.913 E(BOND)=1802.967 E(ANGL)=1338.570 | | E(DIHE)=2841.466 E(IMPR)=272.968 E(VDW )=932.319 E(ELEC)=-22944.808 | | E(HARM)=0.000 E(CDIH)=11.424 E(NCS )=0.000 E(NOE )=93.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.252 E(kin)=45.117 temperature=2.583 | | Etotal =135.277 grad(E)=0.396 E(BOND)=31.276 E(ANGL)=37.761 | | E(DIHE)=10.372 E(IMPR)=18.409 E(VDW )=46.719 E(ELEC)=117.356 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=6.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.03051 0.02770 -0.02530 ang. mom. [amu A/ps] : -60791.21334 39529.45073 63049.88653 kin. ener. [Kcal/mol] : 0.81866 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11382.783 E(kin)=4323.098 temperature=247.495 | | Etotal =-15705.881 grad(E)=26.118 E(BOND)=1750.373 E(ANGL)=1373.172 | | E(DIHE)=2843.712 E(IMPR)=347.464 E(VDW )=1048.616 E(ELEC)=-23172.713 | | E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=95.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11863.067 E(kin)=4356.600 temperature=249.413 | | Etotal =-16219.667 grad(E)=25.218 E(BOND)=1658.242 E(ANGL)=1228.331 | | E(DIHE)=2832.830 E(IMPR)=250.318 E(VDW )=990.102 E(ELEC)=-23292.429 | | E(HARM)=0.000 E(CDIH)=13.766 E(NCS )=0.000 E(NOE )=99.173 | | 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)=-11676.878 E(kin)=4426.306 temperature=253.404 | | Etotal =-16103.184 grad(E)=25.159 E(BOND)=1708.897 E(ANGL)=1257.653 | | E(DIHE)=2838.011 E(IMPR)=269.949 E(VDW )=974.948 E(ELEC)=-23261.522 | | E(HARM)=0.000 E(CDIH)=12.691 E(NCS )=0.000 E(NOE )=96.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.379 E(kin)=36.534 temperature=2.092 | | Etotal =126.290 grad(E)=0.266 E(BOND)=38.425 E(ANGL)=40.632 | | E(DIHE)=8.700 E(IMPR)=14.573 E(VDW )=29.777 E(ELEC)=65.164 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11937.174 E(kin)=4394.265 temperature=251.569 | | Etotal =-16331.439 grad(E)=24.641 E(BOND)=1639.045 E(ANGL)=1227.357 | | E(DIHE)=2832.805 E(IMPR)=258.768 E(VDW )=1093.218 E(ELEC)=-23485.899 | | E(HARM)=0.000 E(CDIH)=12.997 E(NCS )=0.000 E(NOE )=90.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11898.078 E(kin)=4375.754 temperature=250.510 | | Etotal =-16273.832 grad(E)=24.849 E(BOND)=1677.667 E(ANGL)=1229.002 | | E(DIHE)=2837.806 E(IMPR)=260.693 E(VDW )=1023.166 E(ELEC)=-23410.660 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=97.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.403 E(kin)=23.495 temperature=1.345 | | Etotal =36.999 grad(E)=0.161 E(BOND)=39.440 E(ANGL)=21.522 | | E(DIHE)=7.707 E(IMPR)=10.175 E(VDW )=42.480 E(ELEC)=78.871 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=3.887 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11787.478 E(kin)=4401.030 temperature=251.957 | | Etotal =-16188.508 grad(E)=25.004 E(BOND)=1693.282 E(ANGL)=1243.327 | | E(DIHE)=2837.909 E(IMPR)=265.321 E(VDW )=999.057 E(ELEC)=-23336.091 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=96.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.766 E(kin)=39.777 temperature=2.277 | | Etotal =126.251 grad(E)=0.269 E(BOND)=41.950 E(ANGL)=35.529 | | E(DIHE)=8.219 E(IMPR)=13.393 E(VDW )=43.896 E(ELEC)=103.894 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=3.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11953.606 E(kin)=4399.079 temperature=251.845 | | Etotal =-16352.685 grad(E)=24.444 E(BOND)=1666.509 E(ANGL)=1222.800 | | E(DIHE)=2829.457 E(IMPR)=252.934 E(VDW )=1033.043 E(ELEC)=-23456.150 | | E(HARM)=0.000 E(CDIH)=15.217 E(NCS )=0.000 E(NOE )=83.506 | | 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)=-11939.627 E(kin)=4368.570 temperature=250.098 | | Etotal =-16308.197 grad(E)=24.763 E(BOND)=1677.577 E(ANGL)=1232.331 | | E(DIHE)=2829.963 E(IMPR)=262.867 E(VDW )=1049.309 E(ELEC)=-23457.529 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=89.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.305 E(kin)=20.192 temperature=1.156 | | Etotal =22.266 grad(E)=0.194 E(BOND)=30.745 E(ANGL)=21.532 | | E(DIHE)=3.993 E(IMPR)=7.760 E(VDW )=23.871 E(ELEC)=37.004 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11838.194 E(kin)=4390.210 temperature=251.337 | | Etotal =-16228.404 grad(E)=24.924 E(BOND)=1688.047 E(ANGL)=1239.662 | | E(DIHE)=2835.260 E(IMPR)=264.503 E(VDW )=1015.808 E(ELEC)=-23376.571 | | E(HARM)=0.000 E(CDIH)=10.482 E(NCS )=0.000 E(NOE )=94.405 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.654 E(kin)=37.748 temperature=2.161 | | Etotal =118.215 grad(E)=0.271 E(BOND)=39.282 E(ANGL)=31.983 | | E(DIHE)=8.024 E(IMPR)=11.874 E(VDW )=45.118 E(ELEC)=104.545 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=5.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11933.402 E(kin)=4356.844 temperature=249.427 | | Etotal =-16290.246 grad(E)=24.934 E(BOND)=1674.019 E(ANGL)=1276.539 | | E(DIHE)=2833.837 E(IMPR)=271.151 E(VDW )=1006.681 E(ELEC)=-23460.864 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=96.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11942.731 E(kin)=4364.098 temperature=249.842 | | Etotal =-16306.829 grad(E)=24.756 E(BOND)=1682.610 E(ANGL)=1219.505 | | E(DIHE)=2838.236 E(IMPR)=259.526 E(VDW )=1027.734 E(ELEC)=-23432.978 | | E(HARM)=0.000 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=88.064 | | 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)=28.150 E(kin)=33.558 temperature=1.921 | | Etotal =42.179 grad(E)=0.257 E(BOND)=41.752 E(ANGL)=23.591 | | E(DIHE)=2.738 E(IMPR)=6.225 E(VDW )=10.756 E(ELEC)=42.398 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=7.267 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11864.328 E(kin)=4383.682 temperature=250.963 | | Etotal =-16248.010 grad(E)=24.882 E(BOND)=1686.688 E(ANGL)=1234.622 | | E(DIHE)=2836.004 E(IMPR)=263.259 E(VDW )=1018.789 E(ELEC)=-23390.673 | | E(HARM)=0.000 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=92.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.942 E(kin)=38.445 temperature=2.201 | | Etotal =109.905 grad(E)=0.278 E(BOND)=39.984 E(ANGL)=31.345 | | E(DIHE)=7.199 E(IMPR)=10.958 E(VDW )=39.779 E(ELEC)=96.142 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.01239 -0.00738 0.00799 ang. mom. [amu A/ps] : 16134.96797 32912.41539 3568.28165 kin. ener. [Kcal/mol] : 0.09519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12252.610 E(kin)=3938.918 temperature=225.501 | | Etotal =-16191.528 grad(E)=25.493 E(BOND)=1647.689 E(ANGL)=1314.651 | | E(DIHE)=2833.837 E(IMPR)=358.088 E(VDW )=1006.681 E(ELEC)=-23460.864 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=96.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12844.522 E(kin)=3972.690 temperature=227.434 | | Etotal =-16817.212 grad(E)=24.294 E(BOND)=1579.014 E(ANGL)=1113.497 | | E(DIHE)=2830.398 E(IMPR)=248.025 E(VDW )=979.668 E(ELEC)=-23666.458 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=90.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12589.748 E(kin)=4003.398 temperature=229.192 | | Etotal =-16593.146 grad(E)=24.485 E(BOND)=1616.565 E(ANGL)=1154.788 | | E(DIHE)=2832.093 E(IMPR)=269.695 E(VDW )=945.025 E(ELEC)=-23512.059 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=89.853 | | 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)=170.553 E(kin)=34.916 temperature=1.999 | | Etotal =155.524 grad(E)=0.389 E(BOND)=35.814 E(ANGL)=49.207 | | E(DIHE)=4.430 E(IMPR)=18.024 E(VDW )=37.653 E(ELEC)=92.520 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12993.236 E(kin)=3926.486 temperature=224.789 | | Etotal =-16919.722 grad(E)=24.070 E(BOND)=1566.516 E(ANGL)=1106.627 | | E(DIHE)=2815.682 E(IMPR)=241.223 E(VDW )=1101.566 E(ELEC)=-23858.941 | | E(HARM)=0.000 E(CDIH)=10.424 E(NCS )=0.000 E(NOE )=97.181 | | 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)=-12912.357 E(kin)=3947.237 temperature=225.977 | | Etotal =-16859.593 grad(E)=24.015 E(BOND)=1593.358 E(ANGL)=1114.453 | | E(DIHE)=2819.634 E(IMPR)=248.004 E(VDW )=1067.133 E(ELEC)=-23804.912 | | E(HARM)=0.000 E(CDIH)=11.281 E(NCS )=0.000 E(NOE )=91.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.254 E(kin)=19.702 temperature=1.128 | | Etotal =47.148 grad(E)=0.163 E(BOND)=38.759 E(ANGL)=22.776 | | E(DIHE)=4.416 E(IMPR)=11.253 E(VDW )=43.151 E(ELEC)=73.208 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=5.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12751.052 E(kin)=3975.317 temperature=227.585 | | Etotal =-16726.370 grad(E)=24.250 E(BOND)=1604.962 E(ANGL)=1134.621 | | E(DIHE)=2825.863 E(IMPR)=258.849 E(VDW )=1006.079 E(ELEC)=-23658.486 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=90.654 | | 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 100 steps ----------------------- | E(kin)+E(total)=203.211 E(kin)=39.902 temperature=2.284 | | Etotal =175.937 grad(E)=0.380 E(BOND)=39.078 E(ANGL)=43.321 | | E(DIHE)=7.640 E(IMPR)=18.530 E(VDW )=73.263 E(ELEC)=168.524 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=4.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13008.920 E(kin)=3967.233 temperature=227.122 | | Etotal =-16976.153 grad(E)=23.479 E(BOND)=1534.894 E(ANGL)=1079.140 | | E(DIHE)=2828.271 E(IMPR)=229.344 E(VDW )=1152.922 E(ELEC)=-23903.231 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=92.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13016.159 E(kin)=3931.456 temperature=225.074 | | Etotal =-16947.616 grad(E)=23.871 E(BOND)=1589.720 E(ANGL)=1097.110 | | E(DIHE)=2825.127 E(IMPR)=248.254 E(VDW )=1128.055 E(ELEC)=-23940.537 | | E(HARM)=0.000 E(CDIH)=10.155 E(NCS )=0.000 E(NOE )=94.500 | | 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)=12.392 E(kin)=21.438 temperature=1.227 | | Etotal =23.104 grad(E)=0.178 E(BOND)=30.142 E(ANGL)=24.416 | | E(DIHE)=7.108 E(IMPR)=8.796 E(VDW )=19.008 E(ELEC)=33.083 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=4.359 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12839.421 E(kin)=3960.697 temperature=226.748 | | Etotal =-16800.118 grad(E)=24.124 E(BOND)=1599.881 E(ANGL)=1122.117 | | E(DIHE)=2825.618 E(IMPR)=255.318 E(VDW )=1046.738 E(ELEC)=-23752.503 | | E(HARM)=0.000 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=91.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.844 E(kin)=40.523 temperature=2.320 | | Etotal =178.021 grad(E)=0.372 E(BOND)=37.048 E(ANGL)=41.983 | | E(DIHE)=7.475 E(IMPR)=16.723 E(VDW )=83.696 E(ELEC)=192.294 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=4.678 | | 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 781708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13052.641 E(kin)=3937.747 temperature=225.434 | | Etotal =-16990.388 grad(E)=23.749 E(BOND)=1528.928 E(ANGL)=1114.346 | | E(DIHE)=2813.955 E(IMPR)=250.551 E(VDW )=1214.102 E(ELEC)=-24010.265 | | E(HARM)=0.000 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=88.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13048.588 E(kin)=3936.006 temperature=225.334 | | Etotal =-16984.594 grad(E)=23.809 E(BOND)=1586.690 E(ANGL)=1107.002 | | E(DIHE)=2828.895 E(IMPR)=246.438 E(VDW )=1202.472 E(ELEC)=-24057.476 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=90.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.263 E(kin)=24.500 temperature=1.403 | | Etotal =26.797 grad(E)=0.207 E(BOND)=33.642 E(ANGL)=25.068 | | E(DIHE)=9.227 E(IMPR)=10.907 E(VDW )=15.392 E(ELEC)=45.655 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=4.742 | | 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)=-12891.713 E(kin)=3954.524 temperature=226.394 | | Etotal =-16846.237 grad(E)=24.045 E(BOND)=1596.583 E(ANGL)=1118.338 | | E(DIHE)=2826.437 E(IMPR)=253.098 E(VDW )=1085.671 E(ELEC)=-23828.746 | | E(HARM)=0.000 E(CDIH)=10.914 E(NCS )=0.000 E(NOE )=91.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.756 E(kin)=38.678 temperature=2.214 | | Etotal =174.152 grad(E)=0.365 E(BOND)=36.674 E(ANGL)=39.011 | | E(DIHE)=8.075 E(IMPR)=15.945 E(VDW )=99.300 E(ELEC)=213.759 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=4.764 | | 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] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00455 0.02479 -0.00627 ang. mom. [amu A/ps] : 128325.01983 108457.04123 -67471.81383 kin. ener. [Kcal/mol] : 0.23618 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13535.849 E(kin)=3421.693 temperature=195.890 | | Etotal =-16957.542 grad(E)=23.881 E(BOND)=1506.689 E(ANGL)=1149.778 | | E(DIHE)=2813.955 E(IMPR)=270.204 E(VDW )=1214.102 E(ELEC)=-24010.265 | | E(HARM)=0.000 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=88.589 | | 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 783923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13946.254 E(kin)=3512.813 temperature=201.107 | | Etotal =-17459.068 grad(E)=22.644 E(BOND)=1425.857 E(ANGL)=1040.036 | | E(DIHE)=2840.116 E(IMPR)=239.488 E(VDW )=1161.254 E(ELEC)=-24263.681 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=88.667 | | 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)=-13781.073 E(kin)=3544.895 temperature=202.943 | | Etotal =-17325.968 grad(E)=22.865 E(BOND)=1505.179 E(ANGL)=1038.627 | | E(DIHE)=2825.391 E(IMPR)=233.463 E(VDW )=1155.897 E(ELEC)=-24185.904 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=91.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.962 E(kin)=31.697 temperature=1.815 | | Etotal =122.557 grad(E)=0.297 E(BOND)=31.127 E(ANGL)=34.274 | | E(DIHE)=12.199 E(IMPR)=11.974 E(VDW )=18.422 E(ELEC)=91.770 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14017.080 E(kin)=3523.602 temperature=201.724 | | Etotal =-17540.682 grad(E)=22.370 E(BOND)=1445.202 E(ANGL)=1037.023 | | E(DIHE)=2827.632 E(IMPR)=215.169 E(VDW )=1134.848 E(ELEC)=-24305.910 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=95.848 | | 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)=-13958.510 E(kin)=3502.254 temperature=200.502 | | Etotal =-17460.764 grad(E)=22.595 E(BOND)=1487.301 E(ANGL)=1007.653 | | E(DIHE)=2831.528 E(IMPR)=237.407 E(VDW )=1148.441 E(ELEC)=-24270.332 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=89.447 | | 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)=20.817 E(kin)=23.357 temperature=1.337 | | Etotal =36.557 grad(E)=0.114 E(BOND)=21.834 E(ANGL)=16.490 | | E(DIHE)=5.740 E(IMPR)=8.320 E(VDW )=18.183 E(ELEC)=33.721 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=4.945 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13869.792 E(kin)=3523.574 temperature=201.723 | | Etotal =-17393.366 grad(E)=22.730 E(BOND)=1496.240 E(ANGL)=1023.140 | | E(DIHE)=2828.459 E(IMPR)=235.435 E(VDW )=1152.169 E(ELEC)=-24228.118 | | E(HARM)=0.000 E(CDIH)=8.990 E(NCS )=0.000 E(NOE )=90.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.682 E(kin)=35.067 temperature=2.008 | | Etotal =112.786 grad(E)=0.262 E(BOND)=28.332 E(ANGL)=31.035 | | E(DIHE)=10.015 E(IMPR)=10.497 E(VDW )=18.679 E(ELEC)=81.003 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=5.510 | | 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 784443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14018.774 E(kin)=3490.751 temperature=199.844 | | Etotal =-17509.525 grad(E)=22.652 E(BOND)=1455.545 E(ANGL)=1012.875 | | E(DIHE)=2833.035 E(IMPR)=224.983 E(VDW )=1266.442 E(ELEC)=-24399.534 | | E(HARM)=0.000 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=87.607 | | 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)=-14047.708 E(kin)=3493.253 temperature=199.987 | | Etotal =-17540.961 grad(E)=22.472 E(BOND)=1478.336 E(ANGL)=996.256 | | E(DIHE)=2827.451 E(IMPR)=228.030 E(VDW )=1197.768 E(ELEC)=-24367.078 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=88.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.220 E(kin)=19.378 temperature=1.109 | | Etotal =24.402 grad(E)=0.107 E(BOND)=24.412 E(ANGL)=15.271 | | E(DIHE)=4.389 E(IMPR)=9.078 E(VDW )=40.841 E(ELEC)=42.335 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13929.097 E(kin)=3513.467 temperature=201.144 | | Etotal =-17442.564 grad(E)=22.644 E(BOND)=1490.272 E(ANGL)=1014.179 | | E(DIHE)=2828.123 E(IMPR)=232.967 E(VDW )=1167.369 E(ELEC)=-24274.438 | | E(HARM)=0.000 E(CDIH)=9.340 E(NCS )=0.000 E(NOE )=89.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.366 E(kin)=33.901 temperature=1.941 | | Etotal =116.276 grad(E)=0.254 E(BOND)=28.373 E(ANGL)=29.672 | | E(DIHE)=8.574 E(IMPR)=10.636 E(VDW )=35.364 E(ELEC)=96.244 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=5.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14055.914 E(kin)=3505.544 temperature=200.691 | | Etotal =-17561.458 grad(E)=22.578 E(BOND)=1428.536 E(ANGL)=1025.425 | | E(DIHE)=2836.545 E(IMPR)=241.642 E(VDW )=1168.364 E(ELEC)=-24361.223 | | E(HARM)=0.000 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=89.447 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14024.834 E(kin)=3498.539 temperature=200.290 | | Etotal =-17523.373 grad(E)=22.473 E(BOND)=1478.989 E(ANGL)=1010.141 | | E(DIHE)=2834.162 E(IMPR)=227.644 E(VDW )=1198.165 E(ELEC)=-24368.755 | | E(HARM)=0.000 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=88.276 | | 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)=8.714 E(kin)=18.434 temperature=1.055 | | Etotal =23.081 grad(E)=0.170 E(BOND)=27.379 E(ANGL)=21.811 | | E(DIHE)=6.460 E(IMPR)=7.318 E(VDW )=30.564 E(ELEC)=27.702 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=3.067 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13953.031 E(kin)=3509.735 temperature=200.930 | | Etotal =-17462.767 grad(E)=22.601 E(BOND)=1487.451 E(ANGL)=1013.169 | | E(DIHE)=2829.633 E(IMPR)=231.636 E(VDW )=1175.068 E(ELEC)=-24298.017 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=89.287 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.054 E(kin)=31.444 temperature=1.800 | | Etotal =107.227 grad(E)=0.247 E(BOND)=28.549 E(ANGL)=27.970 | | E(DIHE)=8.509 E(IMPR)=10.175 E(VDW )=36.733 E(ELEC)=93.845 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=4.980 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.01145 0.01600 -0.00478 ang. mom. [amu A/ps] : -86809.69347 -57273.32416-297670.95224 kin. ener. [Kcal/mol] : 0.14348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14525.041 E(kin)=3014.250 temperature=172.564 | | Etotal =-17539.290 grad(E)=22.652 E(BOND)=1408.551 E(ANGL)=1057.500 | | E(DIHE)=2836.545 E(IMPR)=251.719 E(VDW )=1168.364 E(ELEC)=-24361.223 | | E(HARM)=0.000 E(CDIH)=9.808 E(NCS )=0.000 E(NOE )=89.447 | | 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 787777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14932.367 E(kin)=3076.065 temperature=176.103 | | Etotal =-18008.432 grad(E)=21.352 E(BOND)=1377.954 E(ANGL)=877.929 | | E(DIHE)=2821.740 E(IMPR)=196.596 E(VDW )=1237.941 E(ELEC)=-24621.383 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=89.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14779.961 E(kin)=3107.265 temperature=177.889 | | Etotal =-17887.226 grad(E)=21.595 E(BOND)=1413.763 E(ANGL)=940.614 | | E(DIHE)=2826.447 E(IMPR)=208.615 E(VDW )=1196.704 E(ELEC)=-24568.140 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=86.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.025 E(kin)=36.328 temperature=2.080 | | Etotal =113.180 grad(E)=0.297 E(BOND)=25.405 E(ANGL)=38.599 | | E(DIHE)=5.543 E(IMPR)=9.934 E(VDW )=31.173 E(ELEC)=83.224 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=2.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15040.917 E(kin)=3044.383 temperature=174.289 | | Etotal =-18085.299 grad(E)=21.113 E(BOND)=1400.044 E(ANGL)=892.931 | | E(DIHE)=2828.775 E(IMPR)=184.072 E(VDW )=1275.811 E(ELEC)=-24767.599 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=87.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15008.873 E(kin)=3068.757 temperature=175.685 | | Etotal =-18077.629 grad(E)=21.213 E(BOND)=1391.286 E(ANGL)=903.111 | | E(DIHE)=2816.784 E(IMPR)=197.996 E(VDW )=1234.895 E(ELEC)=-24717.260 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=88.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.109 E(kin)=22.913 temperature=1.312 | | Etotal =38.132 grad(E)=0.165 E(BOND)=24.009 E(ANGL)=15.970 | | E(DIHE)=4.891 E(IMPR)=6.749 E(VDW )=15.965 E(ELEC)=32.822 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=3.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14894.417 E(kin)=3088.011 temperature=176.787 | | Etotal =-17982.428 grad(E)=21.404 E(BOND)=1402.525 E(ANGL)=921.863 | | E(DIHE)=2821.616 E(IMPR)=203.305 E(VDW )=1215.800 E(ELEC)=-24642.700 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=87.166 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.399 E(kin)=35.960 temperature=2.059 | | Etotal =127.260 grad(E)=0.307 E(BOND)=27.152 E(ANGL)=34.987 | | E(DIHE)=7.118 E(IMPR)=10.015 E(VDW )=31.272 E(ELEC)=97.780 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=3.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15095.867 E(kin)=3065.208 temperature=175.482 | | Etotal =-18161.075 grad(E)=21.003 E(BOND)=1389.331 E(ANGL)=878.567 | | E(DIHE)=2820.550 E(IMPR)=190.768 E(VDW )=1322.112 E(ELEC)=-24869.492 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=98.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15054.161 E(kin)=3064.677 temperature=175.451 | | Etotal =-18118.838 grad(E)=21.082 E(BOND)=1396.981 E(ANGL)=888.023 | | E(DIHE)=2822.269 E(IMPR)=194.942 E(VDW )=1294.660 E(ELEC)=-24811.215 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=88.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.190 E(kin)=15.833 temperature=0.906 | | Etotal =29.130 grad(E)=0.110 E(BOND)=25.330 E(ANGL)=17.630 | | E(DIHE)=6.589 E(IMPR)=6.290 E(VDW )=11.441 E(ELEC)=28.451 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=5.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14947.665 E(kin)=3080.233 temperature=176.342 | | Etotal =-18027.898 grad(E)=21.297 E(BOND)=1400.677 E(ANGL)=910.583 | | E(DIHE)=2821.834 E(IMPR)=200.517 E(VDW )=1242.087 E(ELEC)=-24698.872 | | E(HARM)=0.000 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=87.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.569 E(kin)=32.659 temperature=1.870 | | Etotal =123.348 grad(E)=0.300 E(BOND)=26.687 E(ANGL)=34.265 | | E(DIHE)=6.953 E(IMPR)=9.778 E(VDW )=45.581 E(ELEC)=113.817 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15135.961 E(kin)=3039.014 temperature=173.982 | | Etotal =-18174.975 grad(E)=21.149 E(BOND)=1416.210 E(ANGL)=899.411 | | E(DIHE)=2811.136 E(IMPR)=189.195 E(VDW )=1395.249 E(ELEC)=-24985.669 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=91.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15112.306 E(kin)=3061.246 temperature=175.255 | | Etotal =-18173.551 grad(E)=20.961 E(BOND)=1393.709 E(ANGL)=895.359 | | E(DIHE)=2817.123 E(IMPR)=196.523 E(VDW )=1352.544 E(ELEC)=-24924.571 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=88.118 | | 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)=14.326 E(kin)=19.935 temperature=1.141 | | Etotal =24.477 grad(E)=0.170 E(BOND)=27.185 E(ANGL)=18.931 | | E(DIHE)=5.308 E(IMPR)=7.614 E(VDW )=39.477 E(ELEC)=57.997 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=6.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14988.825 E(kin)=3075.486 temperature=176.070 | | Etotal =-18064.311 grad(E)=21.213 E(BOND)=1398.935 E(ANGL)=906.777 | | E(DIHE)=2820.656 E(IMPR)=199.519 E(VDW )=1269.701 E(ELEC)=-24755.297 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=87.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.253 E(kin)=31.095 temperature=1.780 | | Etotal =124.654 grad(E)=0.309 E(BOND)=26.981 E(ANGL)=31.838 | | E(DIHE)=6.890 E(IMPR)=9.444 E(VDW )=65.080 E(ELEC)=141.803 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.05779 0.01118 -0.04399 ang. mom. [amu A/ps] : -5796.30339 -93304.84618 -65090.71217 kin. ener. [Kcal/mol] : 1.89090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15551.149 E(kin)=2595.829 temperature=148.610 | | Etotal =-18146.978 grad(E)=21.288 E(BOND)=1405.953 E(ANGL)=929.277 | | E(DIHE)=2811.136 E(IMPR)=197.583 E(VDW )=1395.249 E(ELEC)=-24985.669 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=91.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16026.943 E(kin)=2639.497 temperature=151.110 | | Etotal =-18666.441 grad(E)=19.484 E(BOND)=1303.938 E(ANGL)=808.267 | | E(DIHE)=2819.553 E(IMPR)=172.120 E(VDW )=1371.984 E(ELEC)=-25235.377 | | E(HARM)=0.000 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=84.124 | | 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)=-15826.454 E(kin)=2678.326 temperature=153.333 | | Etotal =-18504.780 grad(E)=19.948 E(BOND)=1325.204 E(ANGL)=814.559 | | E(DIHE)=2820.341 E(IMPR)=179.072 E(VDW )=1369.342 E(ELEC)=-25106.451 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=86.013 | | 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)=148.560 E(kin)=28.568 temperature=1.635 | | Etotal =134.062 grad(E)=0.351 E(BOND)=24.096 E(ANGL)=32.895 | | E(DIHE)=4.724 E(IMPR)=6.960 E(VDW )=15.837 E(ELEC)=90.068 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=6.865 | | 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 793922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16022.277 E(kin)=2635.506 temperature=150.881 | | Etotal =-18657.783 grad(E)=19.720 E(BOND)=1318.487 E(ANGL)=785.990 | | E(DIHE)=2822.896 E(IMPR)=170.532 E(VDW )=1380.971 E(ELEC)=-25239.397 | | E(HARM)=0.000 E(CDIH)=13.102 E(NCS )=0.000 E(NOE )=89.637 | | 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)=-16015.970 E(kin)=2619.646 temperature=149.973 | | Etotal =-18635.616 grad(E)=19.645 E(BOND)=1300.393 E(ANGL)=783.194 | | E(DIHE)=2822.284 E(IMPR)=176.861 E(VDW )=1381.516 E(ELEC)=-25196.683 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=87.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.238 E(kin)=17.223 temperature=0.986 | | Etotal =19.536 grad(E)=0.172 E(BOND)=20.226 E(ANGL)=16.470 | | E(DIHE)=4.163 E(IMPR)=6.565 E(VDW )=10.661 E(ELEC)=27.273 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=3.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15921.212 E(kin)=2648.986 temperature=151.653 | | Etotal =-18570.198 grad(E)=19.796 E(BOND)=1312.798 E(ANGL)=798.876 | | E(DIHE)=2821.312 E(IMPR)=177.967 E(VDW )=1375.429 E(ELEC)=-25151.567 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=86.680 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.694 E(kin)=37.646 temperature=2.155 | | Etotal =116.003 grad(E)=0.315 E(BOND)=25.470 E(ANGL)=30.374 | | E(DIHE)=4.557 E(IMPR)=6.855 E(VDW )=14.808 E(ELEC)=80.396 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16087.083 E(kin)=2626.383 temperature=150.359 | | Etotal =-18713.465 grad(E)=19.567 E(BOND)=1294.139 E(ANGL)=760.190 | | E(DIHE)=2816.480 E(IMPR)=178.150 E(VDW )=1406.952 E(ELEC)=-25270.164 | | E(HARM)=0.000 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=91.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16066.274 E(kin)=2627.703 temperature=150.435 | | Etotal =-18693.977 grad(E)=19.566 E(BOND)=1294.231 E(ANGL)=780.654 | | E(DIHE)=2815.336 E(IMPR)=177.591 E(VDW )=1393.519 E(ELEC)=-25255.158 | | E(HARM)=0.000 E(CDIH)=8.889 E(NCS )=0.000 E(NOE )=90.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.454 E(kin)=15.066 temperature=0.863 | | Etotal =16.056 grad(E)=0.109 E(BOND)=20.424 E(ANGL)=13.898 | | E(DIHE)=3.376 E(IMPR)=5.742 E(VDW )=8.660 E(ELEC)=27.492 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=2.864 | | 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)=-15969.566 E(kin)=2641.891 temperature=151.247 | | Etotal =-18611.457 grad(E)=19.720 E(BOND)=1306.609 E(ANGL)=792.802 | | E(DIHE)=2819.320 E(IMPR)=177.841 E(VDW )=1381.459 E(ELEC)=-25186.097 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=88.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.650 E(kin)=33.483 temperature=1.917 | | Etotal =111.632 grad(E)=0.286 E(BOND)=25.459 E(ANGL)=27.445 | | E(DIHE)=5.057 E(IMPR)=6.508 E(VDW )=15.618 E(ELEC)=83.340 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=5.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16118.569 E(kin)=2598.908 temperature=148.786 | | Etotal =-18717.477 grad(E)=19.359 E(BOND)=1313.721 E(ANGL)=779.237 | | E(DIHE)=2821.910 E(IMPR)=184.339 E(VDW )=1482.607 E(ELEC)=-25387.840 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=79.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16112.659 E(kin)=2622.891 temperature=150.159 | | Etotal =-18735.550 grad(E)=19.477 E(BOND)=1293.967 E(ANGL)=792.779 | | E(DIHE)=2821.250 E(IMPR)=179.222 E(VDW )=1439.370 E(ELEC)=-25354.246 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=84.246 | | 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)=13.234 E(kin)=11.868 temperature=0.679 | | Etotal =14.996 grad(E)=0.102 E(BOND)=22.448 E(ANGL)=11.633 | | E(DIHE)=3.570 E(IMPR)=5.405 E(VDW )=17.161 E(ELEC)=32.656 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=4.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16005.339 E(kin)=2637.141 temperature=150.975 | | Etotal =-18642.481 grad(E)=19.659 E(BOND)=1303.449 E(ANGL)=792.796 | | E(DIHE)=2819.803 E(IMPR)=178.187 E(VDW )=1395.937 E(ELEC)=-25228.134 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=87.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.216 E(kin)=30.720 temperature=1.759 | | Etotal =110.860 grad(E)=0.274 E(BOND)=25.339 E(ANGL)=24.470 | | E(DIHE)=4.803 E(IMPR)=6.279 E(VDW )=29.755 E(ELEC)=103.814 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=5.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.01389 0.00203 0.00023 ang. mom. [amu A/ps] : -79342.26389 130618.00407 -50382.54247 kin. ener. [Kcal/mol] : 0.06905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16480.258 E(kin)=2204.596 temperature=126.212 | | Etotal =-18684.855 grad(E)=19.541 E(BOND)=1313.721 E(ANGL)=805.876 | | E(DIHE)=2821.910 E(IMPR)=190.322 E(VDW )=1482.607 E(ELEC)=-25387.840 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=79.056 | | 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 801467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16980.975 E(kin)=2218.928 temperature=127.032 | | Etotal =-19199.903 grad(E)=17.909 E(BOND)=1207.092 E(ANGL)=694.873 | | E(DIHE)=2820.210 E(IMPR)=158.532 E(VDW )=1431.931 E(ELEC)=-25611.099 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=89.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16797.192 E(kin)=2244.447 temperature=128.493 | | Etotal =-19041.639 grad(E)=18.443 E(BOND)=1217.424 E(ANGL)=730.775 | | E(DIHE)=2821.704 E(IMPR)=171.087 E(VDW )=1436.271 E(ELEC)=-25513.473 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=85.727 | | 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)=157.459 E(kin)=36.592 temperature=2.095 | | Etotal =131.765 grad(E)=0.382 E(BOND)=27.540 E(ANGL)=24.370 | | E(DIHE)=3.432 E(IMPR)=6.741 E(VDW )=22.099 E(ELEC)=71.695 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17053.373 E(kin)=2197.269 temperature=125.792 | | Etotal =-19250.641 grad(E)=17.657 E(BOND)=1227.914 E(ANGL)=693.362 | | E(DIHE)=2829.594 E(IMPR)=163.446 E(VDW )=1560.394 E(ELEC)=-25811.941 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=80.097 | | 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)=-17021.532 E(kin)=2191.515 temperature=125.463 | | Etotal =-19213.047 grad(E)=18.013 E(BOND)=1199.317 E(ANGL)=699.428 | | E(DIHE)=2820.969 E(IMPR)=159.473 E(VDW )=1512.359 E(ELEC)=-25702.384 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=89.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.391 E(kin)=15.381 temperature=0.881 | | Etotal =26.833 grad(E)=0.197 E(BOND)=20.758 E(ANGL)=13.549 | | E(DIHE)=2.807 E(IMPR)=4.607 E(VDW )=45.443 E(ELEC)=70.051 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16909.362 E(kin)=2217.981 temperature=126.978 | | Etotal =-19127.343 grad(E)=18.228 E(BOND)=1208.371 E(ANGL)=715.101 | | E(DIHE)=2821.337 E(IMPR)=165.280 E(VDW )=1474.315 E(ELEC)=-25607.929 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=87.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.910 E(kin)=38.577 temperature=2.209 | | Etotal =128.008 grad(E)=0.372 E(BOND)=26.012 E(ANGL)=25.187 | | E(DIHE)=3.157 E(IMPR)=8.189 E(VDW )=52.193 E(ELEC)=118.091 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=4.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17057.883 E(kin)=2198.275 temperature=125.850 | | Etotal =-19256.158 grad(E)=17.905 E(BOND)=1195.414 E(ANGL)=693.877 | | E(DIHE)=2821.967 E(IMPR)=167.355 E(VDW )=1569.320 E(ELEC)=-25801.377 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=89.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17060.791 E(kin)=2184.229 temperature=125.046 | | Etotal =-19245.020 grad(E)=17.966 E(BOND)=1202.575 E(ANGL)=697.286 | | E(DIHE)=2823.724 E(IMPR)=157.966 E(VDW )=1572.736 E(ELEC)=-25793.840 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=86.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.041 E(kin)=15.640 temperature=0.895 | | Etotal =17.978 grad(E)=0.214 E(BOND)=22.853 E(ANGL)=15.725 | | E(DIHE)=3.735 E(IMPR)=6.834 E(VDW )=7.673 E(ELEC)=22.921 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=3.141 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16959.838 E(kin)=2206.730 temperature=126.334 | | Etotal =-19166.569 grad(E)=18.141 E(BOND)=1206.439 E(ANGL)=709.163 | | E(DIHE)=2822.133 E(IMPR)=162.842 E(VDW )=1507.122 E(ELEC)=-25669.899 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=87.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.182 E(kin)=36.426 temperature=2.085 | | Etotal =118.782 grad(E)=0.350 E(BOND)=25.152 E(ANGL)=23.998 | | E(DIHE)=3.544 E(IMPR)=8.495 E(VDW )=63.153 E(ELEC)=130.968 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=4.298 | | 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 802593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17093.824 E(kin)=2191.404 temperature=125.457 | | Etotal =-19285.229 grad(E)=17.932 E(BOND)=1184.313 E(ANGL)=698.868 | | E(DIHE)=2819.007 E(IMPR)=161.683 E(VDW )=1491.965 E(ELEC)=-25732.378 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=85.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17096.293 E(kin)=2188.032 temperature=125.264 | | Etotal =-19284.325 grad(E)=17.905 E(BOND)=1198.200 E(ANGL)=699.042 | | E(DIHE)=2819.061 E(IMPR)=158.368 E(VDW )=1515.088 E(ELEC)=-25767.924 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=86.180 | | 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)=15.173 E(kin)=14.755 temperature=0.845 | | Etotal =15.435 grad(E)=0.164 E(BOND)=21.945 E(ANGL)=12.831 | | E(DIHE)=2.169 E(IMPR)=3.960 E(VDW )=26.059 E(ELEC)=28.824 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16993.952 E(kin)=2202.056 temperature=126.067 | | Etotal =-19196.008 grad(E)=18.082 E(BOND)=1204.379 E(ANGL)=706.633 | | E(DIHE)=2821.365 E(IMPR)=161.724 E(VDW )=1509.114 E(ELEC)=-25694.405 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=87.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.482 E(kin)=33.393 temperature=1.912 | | Etotal =115.071 grad(E)=0.330 E(BOND)=24.650 E(ANGL)=22.187 | | E(DIHE)=3.517 E(IMPR)=7.861 E(VDW )=56.328 E(ELEC)=121.959 | | E(HARM)=0.000 E(CDIH)=1.681 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.00375 0.01399 0.00164 ang. mom. [amu A/ps] : -33458.99546 68957.93626 -7845.62843 kin. ener. [Kcal/mol] : 0.07438 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17518.715 E(kin)=1744.158 temperature=99.852 | | Etotal =-19262.873 grad(E)=18.060 E(BOND)=1184.313 E(ANGL)=721.223 | | E(DIHE)=2819.007 E(IMPR)=161.683 E(VDW )=1491.965 E(ELEC)=-25732.378 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=85.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17965.173 E(kin)=1764.828 temperature=101.036 | | Etotal =-19730.001 grad(E)=16.312 E(BOND)=1105.505 E(ANGL)=582.909 | | E(DIHE)=2809.136 E(IMPR)=151.432 E(VDW )=1581.585 E(ELEC)=-26055.437 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=87.456 | | 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)=-17802.030 E(kin)=1801.416 temperature=103.130 | | Etotal =-19603.446 grad(E)=16.565 E(BOND)=1116.168 E(ANGL)=628.231 | | E(DIHE)=2816.773 E(IMPR)=147.746 E(VDW )=1502.723 E(ELEC)=-25905.566 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=83.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.612 E(kin)=32.458 temperature=1.858 | | Etotal =116.133 grad(E)=0.444 E(BOND)=24.994 E(ANGL)=27.562 | | E(DIHE)=6.497 E(IMPR)=7.078 E(VDW )=35.690 E(ELEC)=97.774 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=3.237 | | 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 803386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18026.240 E(kin)=1764.753 temperature=101.031 | | Etotal =-19790.993 grad(E)=15.966 E(BOND)=1126.600 E(ANGL)=570.313 | | E(DIHE)=2812.922 E(IMPR)=141.609 E(VDW )=1631.690 E(ELEC)=-26165.242 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=84.464 | | 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)=-18000.679 E(kin)=1753.736 temperature=100.400 | | Etotal =-19754.415 grad(E)=16.117 E(BOND)=1105.943 E(ANGL)=596.760 | | E(DIHE)=2814.850 E(IMPR)=141.117 E(VDW )=1632.124 E(ELEC)=-26140.134 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=88.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.751 E(kin)=12.541 temperature=0.718 | | Etotal =18.861 grad(E)=0.233 E(BOND)=20.037 E(ANGL)=15.780 | | E(DIHE)=3.596 E(IMPR)=5.666 E(VDW )=21.869 E(ELEC)=32.250 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17901.354 E(kin)=1777.576 temperature=101.765 | | Etotal =-19678.931 grad(E)=16.341 E(BOND)=1111.056 E(ANGL)=612.495 | | E(DIHE)=2815.811 E(IMPR)=144.431 E(VDW )=1567.424 E(ELEC)=-26022.850 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=86.216 | | 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)=139.880 E(kin)=34.260 temperature=1.961 | | Etotal =112.335 grad(E)=0.420 E(BOND)=23.221 E(ANGL)=27.421 | | E(DIHE)=5.338 E(IMPR)=7.217 E(VDW )=71.149 E(ELEC)=138.041 | | E(HARM)=0.000 E(CDIH)=1.557 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 804977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18054.277 E(kin)=1754.568 temperature=100.448 | | Etotal =-19808.844 grad(E)=15.798 E(BOND)=1111.992 E(ANGL)=592.988 | | E(DIHE)=2804.049 E(IMPR)=137.420 E(VDW )=1571.631 E(ELEC)=-26121.800 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=90.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18047.350 E(kin)=1749.670 temperature=100.168 | | Etotal =-19797.020 grad(E)=16.011 E(BOND)=1097.787 E(ANGL)=584.166 | | E(DIHE)=2810.821 E(IMPR)=136.403 E(VDW )=1609.009 E(ELEC)=-26128.088 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=87.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.019 E(kin)=12.756 temperature=0.730 | | Etotal =13.371 grad(E)=0.153 E(BOND)=16.945 E(ANGL)=12.834 | | E(DIHE)=2.749 E(IMPR)=4.437 E(VDW )=23.511 E(ELEC)=34.128 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17950.020 E(kin)=1768.274 temperature=101.233 | | Etotal =-19718.294 grad(E)=16.231 E(BOND)=1106.633 E(ANGL)=603.052 | | E(DIHE)=2814.148 E(IMPR)=141.755 E(VDW )=1581.286 E(ELEC)=-26057.929 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=86.555 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.447 E(kin)=31.777 temperature=1.819 | | Etotal =107.570 grad(E)=0.386 E(BOND)=22.233 E(ANGL)=27.102 | | E(DIHE)=5.201 E(IMPR)=7.457 E(VDW )=62.796 E(ELEC)=124.712 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18040.625 E(kin)=1754.642 temperature=100.452 | | Etotal =-19795.267 grad(E)=16.034 E(BOND)=1114.133 E(ANGL)=610.053 | | E(DIHE)=2810.393 E(IMPR)=139.869 E(VDW )=1622.292 E(ELEC)=-26184.965 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=88.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18038.869 E(kin)=1745.424 temperature=99.925 | | Etotal =-19784.293 grad(E)=16.041 E(BOND)=1095.559 E(ANGL)=594.811 | | E(DIHE)=2812.316 E(IMPR)=138.511 E(VDW )=1605.982 E(ELEC)=-26125.463 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=87.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.016 E(kin)=11.250 temperature=0.644 | | Etotal =11.183 grad(E)=0.147 E(BOND)=19.498 E(ANGL)=10.971 | | E(DIHE)=3.578 E(IMPR)=4.414 E(VDW )=9.969 E(ELEC)=25.499 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=2.850 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17972.232 E(kin)=1762.562 temperature=100.906 | | Etotal =-19734.794 grad(E)=16.184 E(BOND)=1103.865 E(ANGL)=600.992 | | E(DIHE)=2813.690 E(IMPR)=140.944 E(VDW )=1587.460 E(ELEC)=-26074.813 | | E(HARM)=0.000 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=86.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.841 E(kin)=29.780 temperature=1.705 | | Etotal =97.604 grad(E)=0.352 E(BOND)=22.108 E(ANGL)=24.367 | | E(DIHE)=4.911 E(IMPR)=6.968 E(VDW )=55.648 E(ELEC)=112.616 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.00396 -0.00179 -0.00930 ang. mom. [amu A/ps] :-159079.34448 -25700.86369 -28505.29735 kin. ener. [Kcal/mol] : 0.03688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18490.382 E(kin)=1304.885 temperature=74.704 | | Etotal =-19795.267 grad(E)=16.034 E(BOND)=1114.133 E(ANGL)=610.053 | | E(DIHE)=2810.393 E(IMPR)=139.869 E(VDW )=1622.292 E(ELEC)=-26184.965 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=88.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18954.323 E(kin)=1333.919 temperature=76.366 | | Etotal =-20288.242 grad(E)=13.792 E(BOND)=998.761 E(ANGL)=493.733 | | E(DIHE)=2805.801 E(IMPR)=119.948 E(VDW )=1635.391 E(ELEC)=-26433.033 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=86.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18783.668 E(kin)=1366.672 temperature=78.241 | | Etotal =-20150.340 grad(E)=14.292 E(BOND)=1005.067 E(ANGL)=517.246 | | E(DIHE)=2810.282 E(IMPR)=120.674 E(VDW )=1592.105 E(ELEC)=-26287.044 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=85.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.463 E(kin)=32.533 temperature=1.863 | | Etotal =117.059 grad(E)=0.466 E(BOND)=27.413 E(ANGL)=24.184 | | E(DIHE)=3.369 E(IMPR)=4.294 E(VDW )=20.848 E(ELEC)=85.360 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.662 | | 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 809853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19018.533 E(kin)=1324.345 temperature=75.818 | | Etotal =-20342.877 grad(E)=13.484 E(BOND)=996.671 E(ANGL)=467.351 | | E(DIHE)=2807.280 E(IMPR)=116.752 E(VDW )=1729.486 E(ELEC)=-26555.539 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=89.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18987.800 E(kin)=1317.374 temperature=75.419 | | Etotal =-20305.174 grad(E)=13.792 E(BOND)=989.490 E(ANGL)=492.248 | | E(DIHE)=2806.591 E(IMPR)=114.920 E(VDW )=1722.506 E(ELEC)=-26520.932 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=84.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.816 E(kin)=14.682 temperature=0.841 | | Etotal =21.551 grad(E)=0.221 E(BOND)=24.243 E(ANGL)=10.690 | | E(DIHE)=1.873 E(IMPR)=5.079 E(VDW )=34.817 E(ELEC)=49.500 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=2.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18885.734 E(kin)=1342.023 temperature=76.830 | | Etotal =-20227.757 grad(E)=14.042 E(BOND)=997.278 E(ANGL)=504.747 | | E(DIHE)=2808.437 E(IMPR)=117.797 E(VDW )=1657.306 E(ELEC)=-26403.988 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=84.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.347 E(kin)=35.278 temperature=2.020 | | Etotal =114.354 grad(E)=0.442 E(BOND)=27.023 E(ANGL)=22.490 | | E(DIHE)=3.292 E(IMPR)=5.513 E(VDW )=71.236 E(ELEC)=136.177 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=1.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19004.418 E(kin)=1313.764 temperature=75.212 | | Etotal =-20318.182 grad(E)=13.685 E(BOND)=976.112 E(ANGL)=485.059 | | E(DIHE)=2809.229 E(IMPR)=121.180 E(VDW )=1675.485 E(ELEC)=-26473.248 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=82.732 | | 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)=-19019.900 E(kin)=1308.276 temperature=74.898 | | Etotal =-20328.176 grad(E)=13.693 E(BOND)=988.198 E(ANGL)=492.498 | | E(DIHE)=2807.873 E(IMPR)=113.687 E(VDW )=1717.445 E(ELEC)=-26537.868 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=84.287 | | 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)=9.265 E(kin)=12.647 temperature=0.724 | | Etotal =15.781 grad(E)=0.132 E(BOND)=18.706 E(ANGL)=8.909 | | E(DIHE)=2.094 E(IMPR)=4.163 E(VDW )=26.663 E(ELEC)=39.314 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18930.456 E(kin)=1330.774 temperature=76.186 | | Etotal =-20261.230 grad(E)=13.926 E(BOND)=994.252 E(ANGL)=500.664 | | E(DIHE)=2808.249 E(IMPR)=116.427 E(VDW )=1677.352 E(ELEC)=-26448.615 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=84.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.145 E(kin)=33.706 temperature=1.930 | | Etotal =105.080 grad(E)=0.404 E(BOND)=24.936 E(ANGL)=19.925 | | E(DIHE)=2.959 E(IMPR)=5.458 E(VDW )=66.511 E(ELEC)=129.850 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=2.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18983.237 E(kin)=1313.016 temperature=75.169 | | Etotal =-20296.253 grad(E)=13.780 E(BOND)=998.322 E(ANGL)=529.182 | | E(DIHE)=2808.398 E(IMPR)=110.798 E(VDW )=1652.772 E(ELEC)=-26479.320 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=78.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18991.396 E(kin)=1307.647 temperature=74.862 | | Etotal =-20299.043 grad(E)=13.751 E(BOND)=985.147 E(ANGL)=501.966 | | E(DIHE)=2808.792 E(IMPR)=115.318 E(VDW )=1640.732 E(ELEC)=-26438.998 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=81.964 | | 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)=6.571 E(kin)=8.561 temperature=0.490 | | Etotal =9.733 grad(E)=0.114 E(BOND)=18.157 E(ANGL)=10.169 | | E(DIHE)=1.976 E(IMPR)=3.339 E(VDW )=13.366 E(ELEC)=23.642 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=1.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18945.691 E(kin)=1324.992 temperature=75.855 | | Etotal =-20270.683 grad(E)=13.882 E(BOND)=991.975 E(ANGL)=500.990 | | E(DIHE)=2808.385 E(IMPR)=116.150 E(VDW )=1668.197 E(ELEC)=-26446.211 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=83.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.333 E(kin)=31.156 temperature=1.784 | | Etotal =92.591 grad(E)=0.362 E(BOND)=23.755 E(ANGL)=17.998 | | E(DIHE)=2.756 E(IMPR)=5.036 E(VDW )=60.115 E(ELEC)=113.150 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=2.582 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00846 0.01043 0.00480 ang. mom. [amu A/ps] : 47038.56593-159882.79400 6994.43657 kin. ener. [Kcal/mol] : 0.07123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19418.412 E(kin)=877.841 temperature=50.256 | | Etotal =-20296.253 grad(E)=13.780 E(BOND)=998.322 E(ANGL)=529.182 | | E(DIHE)=2808.398 E(IMPR)=110.798 E(VDW )=1652.772 E(ELEC)=-26479.320 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=78.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19895.531 E(kin)=897.065 temperature=51.356 | | Etotal =-20792.595 grad(E)=11.119 E(BOND)=891.593 E(ANGL)=399.579 | | E(DIHE)=2804.221 E(IMPR)=95.312 E(VDW )=1725.605 E(ELEC)=-26792.526 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=78.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19715.147 E(kin)=931.475 temperature=53.326 | | Etotal =-20646.622 grad(E)=11.813 E(BOND)=905.766 E(ANGL)=425.622 | | E(DIHE)=2805.197 E(IMPR)=97.460 E(VDW )=1649.584 E(ELEC)=-26615.756 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=80.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.984 E(kin)=30.448 temperature=1.743 | | Etotal =123.967 grad(E)=0.556 E(BOND)=22.413 E(ANGL)=24.163 | | E(DIHE)=1.789 E(IMPR)=5.303 E(VDW )=28.638 E(ELEC)=102.150 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=2.308 | | 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 814107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19954.760 E(kin)=877.291 temperature=50.224 | | Etotal =-20832.051 grad(E)=10.877 E(BOND)=910.840 E(ANGL)=381.164 | | E(DIHE)=2802.436 E(IMPR)=91.947 E(VDW )=1832.848 E(ELEC)=-26942.461 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=85.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19931.679 E(kin)=879.933 temperature=50.376 | | Etotal =-20811.612 grad(E)=11.170 E(BOND)=891.999 E(ANGL)=396.691 | | E(DIHE)=2803.144 E(IMPR)=93.566 E(VDW )=1794.744 E(ELEC)=-26878.339 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=81.407 | | 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)=16.037 E(kin)=10.694 temperature=0.612 | | Etotal =17.250 grad(E)=0.228 E(BOND)=17.234 E(ANGL)=10.530 | | E(DIHE)=1.759 E(IMPR)=3.322 E(VDW )=35.047 E(ELEC)=51.345 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19823.413 E(kin)=905.704 temperature=51.851 | | Etotal =-20729.117 grad(E)=11.492 E(BOND)=898.883 E(ANGL)=411.156 | | E(DIHE)=2804.171 E(IMPR)=95.513 E(VDW )=1722.164 E(ELEC)=-26747.047 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=81.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.507 E(kin)=34.422 temperature=1.971 | | Etotal =120.988 grad(E)=0.533 E(BOND)=21.144 E(ANGL)=23.593 | | E(DIHE)=2.050 E(IMPR)=4.834 E(VDW )=79.323 E(ELEC)=154.185 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=2.603 | | 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 814589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19942.638 E(kin)=884.042 temperature=50.611 | | Etotal =-20826.681 grad(E)=11.023 E(BOND)=898.102 E(ANGL)=387.417 | | E(DIHE)=2802.224 E(IMPR)=99.799 E(VDW )=1705.319 E(ELEC)=-26808.835 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=84.546 | | 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)=-19953.639 E(kin)=872.142 temperature=49.930 | | Etotal =-20825.781 grad(E)=11.105 E(BOND)=886.615 E(ANGL)=395.859 | | E(DIHE)=2803.289 E(IMPR)=93.177 E(VDW )=1771.598 E(ELEC)=-26865.573 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=83.407 | | 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)=4.932 E(kin)=8.985 temperature=0.514 | | Etotal =10.933 grad(E)=0.191 E(BOND)=16.803 E(ANGL)=8.110 | | E(DIHE)=1.600 E(IMPR)=3.143 E(VDW )=34.695 E(ELEC)=40.869 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=2.517 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19866.822 E(kin)=894.517 temperature=51.211 | | Etotal =-20761.339 grad(E)=11.363 E(BOND)=894.793 E(ANGL)=406.057 | | E(DIHE)=2803.877 E(IMPR)=94.734 E(VDW )=1738.642 E(ELEC)=-26786.556 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=81.858 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.398 E(kin)=32.667 temperature=1.870 | | Etotal =108.973 grad(E)=0.485 E(BOND)=20.630 E(ANGL)=21.095 | | E(DIHE)=1.956 E(IMPR)=4.482 E(VDW )=71.687 E(ELEC)=139.740 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19916.111 E(kin)=856.171 temperature=49.015 | | Etotal =-20772.282 grad(E)=11.483 E(BOND)=914.458 E(ANGL)=411.310 | | E(DIHE)=2804.567 E(IMPR)=99.820 E(VDW )=1662.700 E(ELEC)=-26752.508 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=82.674 | | 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)=-19929.811 E(kin)=869.977 temperature=49.806 | | Etotal =-20799.788 grad(E)=11.176 E(BOND)=885.248 E(ANGL)=400.526 | | E(DIHE)=2804.816 E(IMPR)=97.087 E(VDW )=1697.133 E(ELEC)=-26772.939 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=83.180 | | 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)=8.952 E(kin)=7.872 temperature=0.451 | | Etotal =11.973 grad(E)=0.160 E(BOND)=17.016 E(ANGL)=8.787 | | E(DIHE)=2.592 E(IMPR)=3.005 E(VDW )=17.096 E(ELEC)=24.723 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=1.650 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19882.569 E(kin)=888.382 temperature=50.859 | | Etotal =-20770.951 grad(E)=11.316 E(BOND)=892.407 E(ANGL)=404.675 | | E(DIHE)=2804.112 E(IMPR)=95.322 E(VDW )=1728.264 E(ELEC)=-26783.152 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=82.188 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.158 E(kin)=30.475 temperature=1.745 | | Etotal =96.017 grad(E)=0.435 E(BOND)=20.216 E(ANGL)=18.942 | | E(DIHE)=2.171 E(IMPR)=4.285 E(VDW )=65.195 E(ELEC)=121.791 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=2.623 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 SELRPN: 979 atoms have been selected out of 5860 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 SELRPN: 5860 atoms have been selected out of 5860 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 SELRPN: 10 atoms have been selected out of 5860 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 SELRPN: 7 atoms have been selected out of 5860 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 SELRPN: 12 atoms have been selected out of 5860 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 SELRPN: 5 atoms have been selected out of 5860 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 119 atoms have been selected out of 5860 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 SELRPN: 124 atoms have been selected out of 5860 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5860 atoms have been selected out of 5860 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17580 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : -0.00127 0.00375 0.01678 ang. mom. [amu A/ps] : 4385.21277 14807.84458 35782.40240 kin. ener. [Kcal/mol] : 0.10409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20332.935 E(kin)=439.346 temperature=25.152 | | Etotal =-20772.282 grad(E)=11.483 E(BOND)=914.458 E(ANGL)=411.310 | | E(DIHE)=2804.567 E(IMPR)=99.820 E(VDW )=1662.700 E(ELEC)=-26752.508 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=82.674 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20815.582 E(kin)=454.672 temperature=26.030 | | Etotal =-21270.254 grad(E)=7.890 E(BOND)=799.034 E(ANGL)=310.489 | | E(DIHE)=2793.442 E(IMPR)=72.482 E(VDW )=1732.558 E(ELEC)=-27065.532 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=82.526 | | 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)=-20643.245 E(kin)=495.429 temperature=28.363 | | Etotal =-21138.675 grad(E)=8.631 E(BOND)=795.519 E(ANGL)=328.779 | | E(DIHE)=2800.478 E(IMPR)=77.735 E(VDW )=1673.873 E(ELEC)=-26901.352 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=81.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.372 E(kin)=34.108 temperature=1.953 | | Etotal =119.949 grad(E)=0.743 E(BOND)=22.036 E(ANGL)=22.906 | | E(DIHE)=3.845 E(IMPR)=4.247 E(VDW )=36.204 E(ELEC)=110.165 | | E(HARM)=0.000 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=1.814 | | 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 816323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20866.435 E(kin)=442.252 temperature=25.319 | | Etotal =-21308.687 grad(E)=7.530 E(BOND)=798.946 E(ANGL)=291.791 | | E(DIHE)=2793.231 E(IMPR)=70.654 E(VDW )=1880.255 E(ELEC)=-27229.563 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=81.352 | | 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)=-20845.372 E(kin)=442.448 temperature=25.330 | | Etotal =-21287.820 grad(E)=7.801 E(BOND)=780.754 E(ANGL)=304.210 | | E(DIHE)=2794.279 E(IMPR)=70.587 E(VDW )=1813.070 E(ELEC)=-27135.619 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=80.587 | | 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)=13.427 E(kin)=9.255 temperature=0.530 | | Etotal =15.174 grad(E)=0.275 E(BOND)=15.353 E(ANGL)=7.062 | | E(DIHE)=1.694 E(IMPR)=1.796 E(VDW )=42.741 E(ELEC)=55.517 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=1.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20744.309 E(kin)=468.938 temperature=26.846 | | Etotal =-21213.247 grad(E)=8.216 E(BOND)=788.137 E(ANGL)=316.494 | | E(DIHE)=2797.378 E(IMPR)=74.161 E(VDW )=1743.471 E(ELEC)=-27018.485 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=81.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.476 E(kin)=36.418 temperature=2.085 | | Etotal =113.446 grad(E)=0.697 E(BOND)=20.375 E(ANGL)=20.933 | | E(DIHE)=4.294 E(IMPR)=4.838 E(VDW )=80.079 E(ELEC)=146.046 | | E(HARM)=0.000 E(CDIH)=0.561 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 | ------------------------------------------------------------------------------- NBONDS: found 817278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20860.035 E(kin)=443.256 temperature=25.376 | | Etotal =-21303.291 grad(E)=7.552 E(BOND)=780.588 E(ANGL)=302.518 | | E(DIHE)=2798.946 E(IMPR)=71.164 E(VDW )=1817.134 E(ELEC)=-27159.972 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=81.498 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20866.203 E(kin)=435.999 temperature=24.961 | | Etotal =-21302.202 grad(E)=7.707 E(BOND)=782.763 E(ANGL)=302.231 | | E(DIHE)=2795.823 E(IMPR)=70.879 E(VDW )=1844.750 E(ELEC)=-27183.874 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=80.751 | | 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)=3.947 E(kin)=6.935 temperature=0.397 | | Etotal =8.041 grad(E)=0.168 E(BOND)=12.044 E(ANGL)=5.035 | | E(DIHE)=2.231 E(IMPR)=1.114 E(VDW )=22.558 E(ELEC)=26.062 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=0.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20784.940 E(kin)=457.959 temperature=26.218 | | Etotal =-21242.899 grad(E)=8.046 E(BOND)=786.345 E(ANGL)=311.740 | | E(DIHE)=2796.860 E(IMPR)=73.067 E(VDW )=1777.231 E(ELEC)=-27073.615 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=80.973 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.969 E(kin)=33.783 temperature=1.934 | | Etotal =101.784 grad(E)=0.625 E(BOND)=18.208 E(ANGL)=18.595 | | E(DIHE)=3.806 E(IMPR)=4.291 E(VDW )=82.001 E(ELEC)=143.264 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20827.073 E(kin)=427.168 temperature=24.455 | | Etotal =-21254.241 grad(E)=8.142 E(BOND)=792.617 E(ANGL)=320.631 | | E(DIHE)=2797.795 E(IMPR)=73.394 E(VDW )=1782.391 E(ELEC)=-27101.380 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=76.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20846.568 E(kin)=432.582 temperature=24.765 | | Etotal =-21279.150 grad(E)=7.798 E(BOND)=780.805 E(ANGL)=307.071 | | E(DIHE)=2799.476 E(IMPR)=70.583 E(VDW )=1796.255 E(ELEC)=-27116.743 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=79.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.209 E(kin)=4.806 temperature=0.275 | | Etotal =11.348 grad(E)=0.135 E(BOND)=11.248 E(ANGL)=6.206 | | E(DIHE)=2.039 E(IMPR)=2.134 E(VDW )=12.243 E(ELEC)=21.436 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=1.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20800.347 E(kin)=451.615 temperature=25.855 | | Etotal =-21251.962 grad(E)=7.984 E(BOND)=784.960 E(ANGL)=310.572 | | E(DIHE)=2797.514 E(IMPR)=72.446 E(VDW )=1781.987 E(ELEC)=-27084.397 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=80.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.453 E(kin)=31.345 temperature=1.794 | | Etotal =89.714 grad(E)=0.556 E(BOND)=16.913 E(ANGL)=16.524 | | E(DIHE)=3.632 E(IMPR)=4.013 E(VDW )=71.753 E(ELEC)=125.925 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=1.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 38.26165 -27.81013 -4.12398 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17580 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21254.241 grad(E)=8.142 E(BOND)=792.617 E(ANGL)=320.631 | | E(DIHE)=2797.795 E(IMPR)=73.394 E(VDW )=1782.391 E(ELEC)=-27101.380 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=76.976 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21262.261 grad(E)=7.900 E(BOND)=788.838 E(ANGL)=317.155 | | E(DIHE)=2797.784 E(IMPR)=72.724 E(VDW )=1782.290 E(ELEC)=-27101.348 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=76.978 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21323.546 grad(E)=5.865 E(BOND)=759.046 E(ANGL)=291.063 | | E(DIHE)=2797.721 E(IMPR)=68.021 E(VDW )=1781.457 E(ELEC)=-27101.062 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=77.003 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.132 grad(E)=4.352 E(BOND)=717.015 E(ANGL)=267.032 | | E(DIHE)=2797.870 E(IMPR)=67.066 E(VDW )=1779.950 E(ELEC)=-27100.338 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=77.107 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21414.890 grad(E)=6.337 E(BOND)=693.739 E(ANGL)=259.318 | | E(DIHE)=2797.443 E(IMPR)=77.023 E(VDW )=1776.917 E(ELEC)=-27100.022 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=77.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21419.217 grad(E)=4.385 E(BOND)=698.328 E(ANGL)=260.924 | | E(DIHE)=2797.538 E(IMPR)=65.815 E(VDW )=1777.731 E(ELEC)=-27100.111 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=77.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21452.801 grad(E)=2.407 E(BOND)=684.340 E(ANGL)=251.857 | | E(DIHE)=2797.000 E(IMPR)=59.154 E(VDW )=1774.486 E(ELEC)=-27100.609 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=77.323 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21454.134 grad(E)=2.796 E(BOND)=683.791 E(ANGL)=250.871 | | E(DIHE)=2796.896 E(IMPR)=60.179 E(VDW )=1773.762 E(ELEC)=-27100.729 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=77.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21467.460 grad(E)=2.809 E(BOND)=679.894 E(ANGL)=247.370 | | E(DIHE)=2797.061 E(IMPR)=58.608 E(VDW )=1771.380 E(ELEC)=-27102.684 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=77.477 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21467.510 grad(E)=2.643 E(BOND)=679.994 E(ANGL)=247.482 | | E(DIHE)=2797.048 E(IMPR)=58.108 E(VDW )=1771.512 E(ELEC)=-27102.572 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=77.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21479.807 grad(E)=2.810 E(BOND)=676.216 E(ANGL)=243.982 | | E(DIHE)=2797.129 E(IMPR)=59.095 E(VDW )=1768.885 E(ELEC)=-27105.891 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=77.594 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21479.818 grad(E)=2.893 E(BOND)=676.168 E(ANGL)=243.916 | | E(DIHE)=2797.133 E(IMPR)=59.372 E(VDW )=1768.810 E(ELEC)=-27105.991 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=77.598 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21497.052 grad(E)=1.762 E(BOND)=674.144 E(ANGL)=240.409 | | E(DIHE)=2796.862 E(IMPR)=55.789 E(VDW )=1765.641 E(ELEC)=-27110.755 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=77.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21500.338 grad(E)=2.214 E(BOND)=675.317 E(ANGL)=239.707 | | E(DIHE)=2796.738 E(IMPR)=57.144 E(VDW )=1763.723 E(ELEC)=-27113.912 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=77.856 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21515.980 grad(E)=1.765 E(BOND)=674.118 E(ANGL)=236.258 | | E(DIHE)=2796.744 E(IMPR)=55.530 E(VDW )=1760.328 E(ELEC)=-27120.303 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=77.902 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21517.535 grad(E)=2.337 E(BOND)=675.618 E(ANGL)=235.892 | | E(DIHE)=2796.779 E(IMPR)=56.584 E(VDW )=1759.017 E(ELEC)=-27123.029 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=77.938 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-21534.303 grad(E)=2.973 E(BOND)=676.658 E(ANGL)=232.349 | | E(DIHE)=2796.734 E(IMPR)=57.809 E(VDW )=1755.711 E(ELEC)=-27135.143 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=77.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21534.313 grad(E)=2.902 E(BOND)=676.541 E(ANGL)=232.362 | | E(DIHE)=2796.733 E(IMPR)=57.555 E(VDW )=1755.776 E(ELEC)=-27134.857 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=77.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.767 grad(E)=3.080 E(BOND)=678.611 E(ANGL)=231.934 | | E(DIHE)=2797.283 E(IMPR)=57.800 E(VDW )=1753.844 E(ELEC)=-27148.703 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=78.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21548.318 grad(E)=2.526 E(BOND)=677.716 E(ANGL)=231.589 | | E(DIHE)=2797.181 E(IMPR)=56.080 E(VDW )=1754.076 E(ELEC)=-27146.424 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=78.043 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21561.036 grad(E)=1.960 E(BOND)=678.514 E(ANGL)=230.824 | | E(DIHE)=2797.162 E(IMPR)=54.350 E(VDW )=1753.091 E(ELEC)=-27156.375 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=78.040 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21561.555 grad(E)=2.363 E(BOND)=679.467 E(ANGL)=230.954 | | E(DIHE)=2797.167 E(IMPR)=55.356 E(VDW )=1752.934 E(ELEC)=-27158.824 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=78.043 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.636 grad(E)=3.037 E(BOND)=683.484 E(ANGL)=230.168 | | E(DIHE)=2796.791 E(IMPR)=57.809 E(VDW )=1752.133 E(ELEC)=-27169.367 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=77.920 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21569.406 grad(E)=1.915 E(BOND)=681.401 E(ANGL)=230.011 | | E(DIHE)=2796.902 E(IMPR)=54.603 E(VDW )=1752.310 E(ELEC)=-27165.980 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=77.957 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.039 grad(E)=1.328 E(BOND)=681.801 E(ANGL)=229.088 | | E(DIHE)=2796.780 E(IMPR)=53.260 E(VDW )=1751.747 E(ELEC)=-27169.958 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=77.812 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21576.634 grad(E)=1.694 E(BOND)=682.479 E(ANGL)=229.053 | | E(DIHE)=2796.740 E(IMPR)=53.872 E(VDW )=1751.568 E(ELEC)=-27171.554 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=77.756 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.386 grad(E)=1.820 E(BOND)=681.252 E(ANGL)=228.146 | | E(DIHE)=2796.639 E(IMPR)=53.733 E(VDW )=1751.034 E(ELEC)=-27175.190 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=77.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21583.646 grad(E)=2.218 E(BOND)=681.213 E(ANGL)=228.109 | | E(DIHE)=2796.619 E(IMPR)=54.569 E(VDW )=1750.941 E(ELEC)=-27176.054 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=77.499 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.275 grad(E)=1.465 E(BOND)=679.750 E(ANGL)=227.792 | | E(DIHE)=2796.527 E(IMPR)=52.785 E(VDW )=1750.591 E(ELEC)=-27180.540 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=77.255 | | 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= 0.0000 ----------------------- | Etotal =-21592.758 grad(E)=1.784 E(BOND)=679.788 E(ANGL)=228.051 | | E(DIHE)=2796.509 E(IMPR)=53.417 E(VDW )=1750.558 E(ELEC)=-27181.877 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=77.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21601.272 grad(E)=1.140 E(BOND)=677.251 E(ANGL)=227.111 | | E(DIHE)=2796.327 E(IMPR)=52.390 E(VDW )=1750.729 E(ELEC)=-27185.817 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=76.988 | | 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= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.363 grad(E)=1.475 E(BOND)=677.007 E(ANGL)=227.298 | | E(DIHE)=2796.211 E(IMPR)=53.241 E(VDW )=1751.066 E(ELEC)=-27188.949 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=76.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21609.263 grad(E)=1.842 E(BOND)=675.590 E(ANGL)=226.756 | | E(DIHE)=2795.790 E(IMPR)=54.041 E(VDW )=1751.664 E(ELEC)=-27193.275 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=76.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21609.471 grad(E)=1.539 E(BOND)=675.494 E(ANGL)=226.643 | | E(DIHE)=2795.850 E(IMPR)=53.351 E(VDW )=1751.542 E(ELEC)=-27192.604 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=76.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21613.142 grad(E)=2.493 E(BOND)=674.784 E(ANGL)=226.193 | | E(DIHE)=2795.552 E(IMPR)=55.578 E(VDW )=1752.183 E(ELEC)=-27197.246 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=76.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21613.837 grad(E)=1.726 E(BOND)=674.714 E(ANGL)=226.137 | | E(DIHE)=2795.630 E(IMPR)=53.713 E(VDW )=1751.967 E(ELEC)=-27195.927 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=76.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.845 grad(E)=1.229 E(BOND)=674.587 E(ANGL)=225.257 | | E(DIHE)=2795.524 E(IMPR)=52.907 E(VDW )=1752.606 E(ELEC)=-27200.495 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=76.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21620.833 grad(E)=1.670 E(BOND)=675.168 E(ANGL)=225.207 | | E(DIHE)=2795.476 E(IMPR)=53.777 E(VDW )=1753.077 E(ELEC)=-27203.228 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=76.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21625.416 grad(E)=2.234 E(BOND)=677.117 E(ANGL)=224.833 | | E(DIHE)=2795.446 E(IMPR)=55.114 E(VDW )=1754.663 E(ELEC)=-27212.396 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=75.996 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21625.878 grad(E)=1.670 E(BOND)=676.411 E(ANGL)=224.737 | | E(DIHE)=2795.444 E(IMPR)=53.781 E(VDW )=1754.257 E(ELEC)=-27210.275 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=76.021 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.835 grad(E)=1.553 E(BOND)=678.069 E(ANGL)=224.478 | | E(DIHE)=2795.341 E(IMPR)=53.815 E(VDW )=1755.625 E(ELEC)=-27218.089 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=76.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21630.837 grad(E)=1.527 E(BOND)=678.024 E(ANGL)=224.471 | | E(DIHE)=2795.342 E(IMPR)=53.763 E(VDW )=1755.600 E(ELEC)=-27217.960 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=76.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.846 grad(E)=1.229 E(BOND)=678.794 E(ANGL)=223.804 | | E(DIHE)=2795.350 E(IMPR)=53.202 E(VDW )=1756.709 E(ELEC)=-27223.645 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=76.105 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21636.078 grad(E)=1.502 E(BOND)=679.272 E(ANGL)=223.782 | | E(DIHE)=2795.359 E(IMPR)=53.675 E(VDW )=1757.037 E(ELEC)=-27225.156 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=76.131 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21640.078 grad(E)=1.757 E(BOND)=679.830 E(ANGL)=222.711 | | E(DIHE)=2795.586 E(IMPR)=53.806 E(VDW )=1758.678 E(ELEC)=-27230.799 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=76.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.268 grad(E)=1.424 E(BOND)=679.554 E(ANGL)=222.786 | | E(DIHE)=2795.542 E(IMPR)=53.221 E(VDW )=1758.367 E(ELEC)=-27229.815 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=76.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.867 grad(E)=0.951 E(BOND)=679.630 E(ANGL)=221.721 | | E(DIHE)=2795.486 E(IMPR)=52.158 E(VDW )=1759.801 E(ELEC)=-27234.068 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=76.637 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21645.107 grad(E)=1.153 E(BOND)=679.964 E(ANGL)=221.599 | | E(DIHE)=2795.476 E(IMPR)=52.380 E(VDW )=1760.245 E(ELEC)=-27235.277 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=76.724 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21649.056 grad(E)=1.048 E(BOND)=680.220 E(ANGL)=221.319 | | E(DIHE)=2795.417 E(IMPR)=51.837 E(VDW )=1761.721 E(ELEC)=-27240.469 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=77.067 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21649.309 grad(E)=1.337 E(BOND)=680.607 E(ANGL)=221.432 | | E(DIHE)=2795.404 E(IMPR)=52.129 E(VDW )=1762.230 E(ELEC)=-27242.152 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=77.182 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21651.555 grad(E)=2.047 E(BOND)=681.122 E(ANGL)=221.573 | | E(DIHE)=2795.329 E(IMPR)=53.518 E(VDW )=1764.496 E(ELEC)=-27249.023 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=77.618 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21652.176 grad(E)=1.331 E(BOND)=680.764 E(ANGL)=221.383 | | E(DIHE)=2795.347 E(IMPR)=52.125 E(VDW )=1763.749 E(ELEC)=-27246.847 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=77.477 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.027 grad(E)=0.889 E(BOND)=679.985 E(ANGL)=220.909 | | E(DIHE)=2795.176 E(IMPR)=51.859 E(VDW )=1765.412 E(ELEC)=-27250.799 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=77.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21656.599 grad(E)=1.169 E(BOND)=680.038 E(ANGL)=220.949 | | E(DIHE)=2795.093 E(IMPR)=52.409 E(VDW )=1766.398 E(ELEC)=-27253.010 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=77.801 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21659.693 grad(E)=1.399 E(BOND)=678.648 E(ANGL)=219.793 | | E(DIHE)=2795.136 E(IMPR)=52.773 E(VDW )=1768.586 E(ELEC)=-27256.312 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=77.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.722 grad(E)=1.272 E(BOND)=678.700 E(ANGL)=219.850 | | E(DIHE)=2795.130 E(IMPR)=52.569 E(VDW )=1768.387 E(ELEC)=-27256.024 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=77.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.217 grad(E)=1.681 E(BOND)=677.803 E(ANGL)=218.849 | | E(DIHE)=2795.280 E(IMPR)=53.303 E(VDW )=1770.748 E(ELEC)=-27258.949 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=77.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21661.775 grad(E)=1.016 E(BOND)=677.929 E(ANGL)=219.076 | | E(DIHE)=2795.225 E(IMPR)=52.312 E(VDW )=1769.920 E(ELEC)=-27257.949 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=77.804 | | 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= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-21663.770 grad(E)=0.682 E(BOND)=677.509 E(ANGL)=218.611 | | E(DIHE)=2795.230 E(IMPR)=51.942 E(VDW )=1771.004 E(ELEC)=-27259.698 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=77.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.526 grad(E)=0.896 E(BOND)=677.495 E(ANGL)=218.384 | | E(DIHE)=2795.249 E(IMPR)=52.178 E(VDW )=1772.235 E(ELEC)=-27261.624 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=77.672 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21667.174 grad(E)=0.900 E(BOND)=677.881 E(ANGL)=218.532 | | E(DIHE)=2795.175 E(IMPR)=52.218 E(VDW )=1773.923 E(ELEC)=-27266.239 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=77.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21667.331 grad(E)=1.146 E(BOND)=678.184 E(ANGL)=218.710 | | E(DIHE)=2795.157 E(IMPR)=52.544 E(VDW )=1774.464 E(ELEC)=-27267.667 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=77.544 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.609 grad(E)=1.216 E(BOND)=679.246 E(ANGL)=219.080 | | E(DIHE)=2795.193 E(IMPR)=52.537 E(VDW )=1776.711 E(ELEC)=-27273.575 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=77.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.692 grad(E)=1.008 E(BOND)=679.001 E(ANGL)=218.965 | | E(DIHE)=2795.185 E(IMPR)=52.246 E(VDW )=1776.344 E(ELEC)=-27272.641 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=77.472 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.227 grad(E)=0.697 E(BOND)=679.004 E(ANGL)=218.351 | | E(DIHE)=2795.042 E(IMPR)=52.126 E(VDW )=1777.871 E(ELEC)=-27275.922 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=77.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21672.675 grad(E)=0.943 E(BOND)=679.399 E(ANGL)=218.237 | | E(DIHE)=2794.963 E(IMPR)=52.464 E(VDW )=1778.875 E(ELEC)=-27277.995 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=77.471 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21673.782 grad(E)=1.794 E(BOND)=680.221 E(ANGL)=217.985 | | E(DIHE)=2794.661 E(IMPR)=54.209 E(VDW )=1781.174 E(ELEC)=-27283.436 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=77.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21674.331 grad(E)=1.085 E(BOND)=679.769 E(ANGL)=217.979 | | E(DIHE)=2794.767 E(IMPR)=52.901 E(VDW )=1780.315 E(ELEC)=-27281.449 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=77.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.462 grad(E)=0.718 E(BOND)=680.447 E(ANGL)=217.998 | | E(DIHE)=2794.620 E(IMPR)=52.678 E(VDW )=1781.770 E(ELEC)=-27285.384 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=77.649 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21676.652 grad(E)=0.907 E(BOND)=680.911 E(ANGL)=218.122 | | E(DIHE)=2794.566 E(IMPR)=52.907 E(VDW )=1782.375 E(ELEC)=-27286.963 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=77.696 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.637 grad(E)=0.849 E(BOND)=681.531 E(ANGL)=218.314 | | E(DIHE)=2794.450 E(IMPR)=52.715 E(VDW )=1783.708 E(ELEC)=-27290.953 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=77.815 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21678.742 grad(E)=1.062 E(BOND)=681.820 E(ANGL)=218.441 | | E(DIHE)=2794.424 E(IMPR)=52.916 E(VDW )=1784.106 E(ELEC)=-27292.103 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=77.851 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21680.243 grad(E)=1.238 E(BOND)=682.409 E(ANGL)=218.651 | | E(DIHE)=2794.287 E(IMPR)=52.953 E(VDW )=1786.011 E(ELEC)=-27296.445 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=77.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21680.372 grad(E)=0.937 E(BOND)=682.197 E(ANGL)=218.550 | | E(DIHE)=2794.315 E(IMPR)=52.642 E(VDW )=1785.582 E(ELEC)=-27295.493 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=77.944 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.177 grad(E)=0.624 E(BOND)=681.700 E(ANGL)=218.189 | | E(DIHE)=2794.238 E(IMPR)=52.380 E(VDW )=1786.888 E(ELEC)=-27297.381 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=77.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21682.565 grad(E)=0.836 E(BOND)=681.590 E(ANGL)=218.091 | | E(DIHE)=2794.206 E(IMPR)=52.628 E(VDW )=1787.867 E(ELEC)=-27298.748 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=77.988 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21684.712 grad(E)=0.649 E(BOND)=680.564 E(ANGL)=217.921 | | E(DIHE)=2794.044 E(IMPR)=52.543 E(VDW )=1789.986 E(ELEC)=-27301.372 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=77.944 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21684.835 grad(E)=0.807 E(BOND)=680.429 E(ANGL)=217.980 | | E(DIHE)=2794.005 E(IMPR)=52.720 E(VDW )=1790.647 E(ELEC)=-27302.164 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=77.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-21686.195 grad(E)=1.259 E(BOND)=680.443 E(ANGL)=218.620 | | E(DIHE)=2793.654 E(IMPR)=53.225 E(VDW )=1793.425 E(ELEC)=-27307.079 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=77.813 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21686.395 grad(E)=0.902 E(BOND)=680.314 E(ANGL)=218.366 | | E(DIHE)=2793.742 E(IMPR)=52.771 E(VDW )=1792.679 E(ELEC)=-27305.786 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=77.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21687.767 grad(E)=0.848 E(BOND)=680.815 E(ANGL)=218.697 | | E(DIHE)=2793.702 E(IMPR)=52.475 E(VDW )=1794.729 E(ELEC)=-27309.716 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=77.757 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21687.787 grad(E)=0.750 E(BOND)=680.724 E(ANGL)=218.635 | | E(DIHE)=2793.705 E(IMPR)=52.409 E(VDW )=1794.505 E(ELEC)=-27309.294 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=77.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21689.112 grad(E)=0.587 E(BOND)=680.801 E(ANGL)=218.162 | | E(DIHE)=2793.761 E(IMPR)=52.277 E(VDW )=1795.680 E(ELEC)=-27311.234 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=77.734 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21689.326 grad(E)=0.823 E(BOND)=681.004 E(ANGL)=217.974 | | E(DIHE)=2793.800 E(IMPR)=52.484 E(VDW )=1796.395 E(ELEC)=-27312.387 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=77.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21690.582 grad(E)=1.011 E(BOND)=681.050 E(ANGL)=217.107 | | E(DIHE)=2793.822 E(IMPR)=52.631 E(VDW )=1798.241 E(ELEC)=-27314.794 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=77.753 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21690.626 grad(E)=0.844 E(BOND)=680.998 E(ANGL)=217.210 | | E(DIHE)=2793.817 E(IMPR)=52.455 E(VDW )=1797.948 E(ELEC)=-27314.420 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=77.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21692.156 grad(E)=0.678 E(BOND)=681.009 E(ANGL)=216.671 | | E(DIHE)=2793.819 E(IMPR)=52.032 E(VDW )=1799.484 E(ELEC)=-27316.650 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=77.857 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21692.206 grad(E)=0.805 E(BOND)=681.080 E(ANGL)=216.600 | | E(DIHE)=2793.822 E(IMPR)=52.090 E(VDW )=1799.824 E(ELEC)=-27317.131 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=77.882 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21693.352 grad(E)=1.061 E(BOND)=681.762 E(ANGL)=216.621 | | E(DIHE)=2793.768 E(IMPR)=52.095 E(VDW )=1801.621 E(ELEC)=-27320.974 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=78.085 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21693.401 grad(E)=0.872 E(BOND)=681.602 E(ANGL)=216.587 | | E(DIHE)=2793.776 E(IMPR)=51.937 E(VDW )=1801.312 E(ELEC)=-27320.327 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=78.050 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21694.634 grad(E)=0.659 E(BOND)=682.465 E(ANGL)=216.813 | | E(DIHE)=2793.716 E(IMPR)=51.831 E(VDW )=1802.852 E(ELEC)=-27324.199 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=78.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21694.635 grad(E)=0.680 E(BOND)=682.502 E(ANGL)=216.827 | | E(DIHE)=2793.714 E(IMPR)=51.850 E(VDW )=1802.905 E(ELEC)=-27324.329 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=78.241 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.772 grad(E)=0.481 E(BOND)=682.686 E(ANGL)=216.684 | | E(DIHE)=2793.711 E(IMPR)=51.795 E(VDW )=1803.976 E(ELEC)=-27326.535 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=78.321 | | 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= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-21696.175 grad(E)=0.679 E(BOND)=683.148 E(ANGL)=216.696 | | E(DIHE)=2793.718 E(IMPR)=52.040 E(VDW )=1805.122 E(ELEC)=-27328.843 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=78.408 | | 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= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-21697.232 grad(E)=1.139 E(BOND)=682.836 E(ANGL)=216.132 | | E(DIHE)=2793.635 E(IMPR)=52.461 E(VDW )=1807.519 E(ELEC)=-27331.853 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=78.497 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-21697.346 grad(E)=0.853 E(BOND)=682.833 E(ANGL)=216.213 | | E(DIHE)=2793.651 E(IMPR)=52.149 E(VDW )=1806.942 E(ELEC)=-27331.141 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=78.475 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.549 grad(E)=0.688 E(BOND)=682.513 E(ANGL)=215.844 | | E(DIHE)=2793.538 E(IMPR)=51.936 E(VDW )=1808.860 E(ELEC)=-27333.352 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=78.513 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21698.550 grad(E)=0.708 E(BOND)=682.511 E(ANGL)=215.838 | | E(DIHE)=2793.535 E(IMPR)=51.950 E(VDW )=1808.919 E(ELEC)=-27333.418 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=78.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.776 grad(E)=0.488 E(BOND)=682.430 E(ANGL)=215.640 | | E(DIHE)=2793.379 E(IMPR)=51.929 E(VDW )=1810.306 E(ELEC)=-27335.559 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=78.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21700.129 grad(E)=0.670 E(BOND)=682.603 E(ANGL)=215.625 | | E(DIHE)=2793.258 E(IMPR)=52.168 E(VDW )=1811.574 E(ELEC)=-27337.472 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=78.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-21701.392 grad(E)=0.777 E(BOND)=682.904 E(ANGL)=215.986 | | E(DIHE)=2793.045 E(IMPR)=52.207 E(VDW )=1814.050 E(ELEC)=-27341.580 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=78.407 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21701.407 grad(E)=0.698 E(BOND)=682.836 E(ANGL)=215.927 | | E(DIHE)=2793.063 E(IMPR)=52.138 E(VDW )=1813.805 E(ELEC)=-27341.182 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=78.415 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.162 grad(E)=1.023 E(BOND)=682.765 E(ANGL)=216.138 | | E(DIHE)=2792.828 E(IMPR)=52.364 E(VDW )=1816.103 E(ELEC)=-27344.305 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=78.336 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21702.314 grad(E)=0.697 E(BOND)=682.713 E(ANGL)=216.031 | | E(DIHE)=2792.894 E(IMPR)=52.064 E(VDW )=1815.429 E(ELEC)=-27343.401 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=78.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.288 grad(E)=0.645 E(BOND)=682.222 E(ANGL)=215.965 | | E(DIHE)=2792.820 E(IMPR)=51.842 E(VDW )=1817.112 E(ELEC)=-27345.196 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=78.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21703.294 grad(E)=0.697 E(BOND)=682.198 E(ANGL)=215.971 | | E(DIHE)=2792.815 E(IMPR)=51.867 E(VDW )=1817.255 E(ELEC)=-27345.348 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=78.327 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.162 grad(E)=0.826 E(BOND)=681.798 E(ANGL)=215.952 | | E(DIHE)=2792.751 E(IMPR)=51.842 E(VDW )=1819.089 E(ELEC)=-27347.554 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=78.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21704.173 grad(E)=0.739 E(BOND)=681.820 E(ANGL)=215.941 | | E(DIHE)=2792.757 E(IMPR)=51.781 E(VDW )=1818.901 E(ELEC)=-27347.329 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=78.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.241 grad(E)=0.516 E(BOND)=681.855 E(ANGL)=216.091 | | E(DIHE)=2792.631 E(IMPR)=51.582 E(VDW )=1820.567 E(ELEC)=-27349.939 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=78.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21705.292 grad(E)=0.625 E(BOND)=681.925 E(ANGL)=216.170 | | E(DIHE)=2792.601 E(IMPR)=51.654 E(VDW )=1821.026 E(ELEC)=-27350.647 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=78.350 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21706.398 grad(E)=0.489 E(BOND)=682.401 E(ANGL)=216.345 | | E(DIHE)=2792.573 E(IMPR)=51.469 E(VDW )=1822.564 E(ELEC)=-27353.713 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=78.361 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21706.582 grad(E)=0.690 E(BOND)=682.851 E(ANGL)=216.562 | | E(DIHE)=2792.561 E(IMPR)=51.537 E(VDW )=1823.514 E(ELEC)=-27355.574 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=78.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21707.035 grad(E)=1.244 E(BOND)=683.640 E(ANGL)=216.486 | | E(DIHE)=2792.522 E(IMPR)=52.279 E(VDW )=1826.053 E(ELEC)=-27359.973 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=78.391 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21707.364 grad(E)=0.704 E(BOND)=683.253 E(ANGL)=216.464 | | E(DIHE)=2792.534 E(IMPR)=51.625 E(VDW )=1825.045 E(ELEC)=-27358.246 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=78.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.395 grad(E)=0.445 E(BOND)=683.362 E(ANGL)=216.125 | | E(DIHE)=2792.491 E(IMPR)=51.574 E(VDW )=1826.598 E(ELEC)=-27360.511 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=78.390 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21708.513 grad(E)=0.563 E(BOND)=683.534 E(ANGL)=216.045 | | E(DIHE)=2792.474 E(IMPR)=51.688 E(VDW )=1827.340 E(ELEC)=-27361.575 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=78.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21709.530 grad(E)=0.451 E(BOND)=683.581 E(ANGL)=215.732 | | E(DIHE)=2792.452 E(IMPR)=51.708 E(VDW )=1828.830 E(ELEC)=-27363.788 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=78.367 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.703 grad(E)=0.640 E(BOND)=683.766 E(ANGL)=215.630 | | E(DIHE)=2792.443 E(IMPR)=51.900 E(VDW )=1829.761 E(ELEC)=-27365.148 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=78.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21710.369 grad(E)=1.088 E(BOND)=684.327 E(ANGL)=215.701 | | E(DIHE)=2792.537 E(IMPR)=52.331 E(VDW )=1832.210 E(ELEC)=-27369.354 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=78.289 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21710.530 grad(E)=0.729 E(BOND)=684.090 E(ANGL)=215.634 | | E(DIHE)=2792.506 E(IMPR)=51.961 E(VDW )=1831.453 E(ELEC)=-27368.070 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=78.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.407 grad(E)=0.607 E(BOND)=684.331 E(ANGL)=215.831 | | E(DIHE)=2792.571 E(IMPR)=51.929 E(VDW )=1833.121 E(ELEC)=-27371.036 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=78.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.411 grad(E)=0.646 E(BOND)=684.358 E(ANGL)=215.852 | | E(DIHE)=2792.576 E(IMPR)=51.960 E(VDW )=1833.232 E(ELEC)=-27371.232 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=78.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.322 grad(E)=0.506 E(BOND)=684.197 E(ANGL)=215.961 | | E(DIHE)=2792.551 E(IMPR)=51.800 E(VDW )=1834.542 E(ELEC)=-27373.217 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=78.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21712.425 grad(E)=0.677 E(BOND)=684.204 E(ANGL)=216.067 | | E(DIHE)=2792.543 E(IMPR)=51.890 E(VDW )=1835.164 E(ELEC)=-27374.144 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=78.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21713.125 grad(E)=0.867 E(BOND)=683.742 E(ANGL)=216.038 | | E(DIHE)=2792.455 E(IMPR)=51.854 E(VDW )=1837.104 E(ELEC)=-27376.226 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=78.361 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21713.200 grad(E)=0.641 E(BOND)=683.809 E(ANGL)=216.016 | | E(DIHE)=2792.474 E(IMPR)=51.701 E(VDW )=1836.639 E(ELEC)=-27375.733 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=78.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21714.069 grad(E)=0.457 E(BOND)=683.378 E(ANGL)=215.766 | | E(DIHE)=2792.383 E(IMPR)=51.453 E(VDW )=1837.975 E(ELEC)=-27376.993 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=78.417 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21714.133 grad(E)=0.575 E(BOND)=683.300 E(ANGL)=215.723 | | E(DIHE)=2792.353 E(IMPR)=51.475 E(VDW )=1838.455 E(ELEC)=-27377.438 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=78.443 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21714.893 grad(E)=0.646 E(BOND)=683.306 E(ANGL)=215.601 | | E(DIHE)=2792.231 E(IMPR)=51.523 E(VDW )=1839.910 E(ELEC)=-27379.581 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=78.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21714.893 grad(E)=0.648 E(BOND)=683.306 E(ANGL)=215.601 | | E(DIHE)=2792.230 E(IMPR)=51.525 E(VDW )=1839.916 E(ELEC)=-27379.590 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=78.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.746 grad(E)=0.494 E(BOND)=683.610 E(ANGL)=215.673 | | E(DIHE)=2792.238 E(IMPR)=51.293 E(VDW )=1841.334 E(ELEC)=-27382.179 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=78.676 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21715.759 grad(E)=0.556 E(BOND)=683.680 E(ANGL)=215.701 | | E(DIHE)=2792.240 E(IMPR)=51.315 E(VDW )=1841.535 E(ELEC)=-27382.542 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=78.695 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.630 grad(E)=0.411 E(BOND)=683.703 E(ANGL)=215.700 | | E(DIHE)=2792.141 E(IMPR)=51.187 E(VDW )=1842.652 E(ELEC)=-27384.482 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=78.804 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21716.766 grad(E)=0.564 E(BOND)=683.830 E(ANGL)=215.774 | | E(DIHE)=2792.088 E(IMPR)=51.273 E(VDW )=1843.309 E(ELEC)=-27385.604 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=78.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-21717.415 grad(E)=0.938 E(BOND)=683.767 E(ANGL)=215.430 | | E(DIHE)=2791.822 E(IMPR)=51.700 E(VDW )=1845.083 E(ELEC)=-27387.868 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=78.951 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21717.509 grad(E)=0.676 E(BOND)=683.726 E(ANGL)=215.484 | | E(DIHE)=2791.889 E(IMPR)=51.430 E(VDW )=1844.614 E(ELEC)=-27387.277 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=78.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.199 grad(E)=0.612 E(BOND)=683.867 E(ANGL)=215.166 | | E(DIHE)=2791.715 E(IMPR)=51.518 E(VDW )=1845.956 E(ELEC)=-27389.016 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=78.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21718.203 grad(E)=0.570 E(BOND)=683.848 E(ANGL)=215.181 | | E(DIHE)=2791.726 E(IMPR)=51.480 E(VDW )=1845.867 E(ELEC)=-27388.902 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=78.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.902 grad(E)=0.408 E(BOND)=684.191 E(ANGL)=215.032 | | E(DIHE)=2791.677 E(IMPR)=51.433 E(VDW )=1846.743 E(ELEC)=-27390.511 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=78.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21719.050 grad(E)=0.569 E(BOND)=684.542 E(ANGL)=214.993 | | E(DIHE)=2791.647 E(IMPR)=51.556 E(VDW )=1847.378 E(ELEC)=-27391.662 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=78.860 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21719.445 grad(E)=0.996 E(BOND)=685.341 E(ANGL)=215.112 | | E(DIHE)=2791.578 E(IMPR)=51.973 E(VDW )=1848.882 E(ELEC)=-27394.781 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=78.780 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21719.601 grad(E)=0.619 E(BOND)=685.016 E(ANGL)=215.041 | | E(DIHE)=2791.601 E(IMPR)=51.621 E(VDW )=1848.356 E(ELEC)=-27393.700 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=78.807 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21720.322 grad(E)=0.397 E(BOND)=685.294 E(ANGL)=215.120 | | E(DIHE)=2791.558 E(IMPR)=51.502 E(VDW )=1849.308 E(ELEC)=-27395.555 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=78.758 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21720.397 grad(E)=0.502 E(BOND)=685.490 E(ANGL)=215.199 | | E(DIHE)=2791.542 E(IMPR)=51.563 E(VDW )=1849.736 E(ELEC)=-27396.376 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=78.737 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.132 grad(E)=0.373 E(BOND)=685.195 E(ANGL)=215.076 | | E(DIHE)=2791.549 E(IMPR)=51.372 E(VDW )=1850.553 E(ELEC)=-27397.251 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=78.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.277 grad(E)=0.525 E(BOND)=685.105 E(ANGL)=215.071 | | E(DIHE)=2791.559 E(IMPR)=51.387 E(VDW )=1851.120 E(ELEC)=-27397.845 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=78.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-21721.842 grad(E)=0.815 E(BOND)=684.780 E(ANGL)=214.833 | | E(DIHE)=2791.607 E(IMPR)=51.691 E(VDW )=1852.287 E(ELEC)=-27399.226 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=78.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21721.926 grad(E)=0.584 E(BOND)=684.819 E(ANGL)=214.863 | | E(DIHE)=2791.593 E(IMPR)=51.471 E(VDW )=1851.975 E(ELEC)=-27398.864 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=78.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21722.622 grad(E)=0.467 E(BOND)=684.843 E(ANGL)=214.798 | | E(DIHE)=2791.706 E(IMPR)=51.329 E(VDW )=1852.713 E(ELEC)=-27400.175 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=78.507 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21722.626 grad(E)=0.503 E(BOND)=684.859 E(ANGL)=214.801 | | E(DIHE)=2791.716 E(IMPR)=51.346 E(VDW )=1852.774 E(ELEC)=-27400.281 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=78.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.251 grad(E)=0.476 E(BOND)=684.990 E(ANGL)=214.895 | | E(DIHE)=2791.708 E(IMPR)=51.279 E(VDW )=1853.242 E(ELEC)=-27401.539 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=78.507 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21723.279 grad(E)=0.585 E(BOND)=685.060 E(ANGL)=214.942 | | E(DIHE)=2791.708 E(IMPR)=51.331 E(VDW )=1853.367 E(ELEC)=-27401.866 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=78.509 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21723.730 grad(E)=0.724 E(BOND)=685.105 E(ANGL)=215.048 | | E(DIHE)=2791.610 E(IMPR)=51.400 E(VDW )=1853.972 E(ELEC)=-27403.093 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=78.571 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21723.777 grad(E)=0.536 E(BOND)=685.069 E(ANGL)=215.006 | | E(DIHE)=2791.632 E(IMPR)=51.277 E(VDW )=1853.827 E(ELEC)=-27402.805 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=78.556 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.368 grad(E)=0.372 E(BOND)=684.754 E(ANGL)=214.818 | | E(DIHE)=2791.566 E(IMPR)=51.238 E(VDW )=1854.205 E(ELEC)=-27403.201 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=78.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21724.494 grad(E)=0.509 E(BOND)=684.613 E(ANGL)=214.736 | | E(DIHE)=2791.523 E(IMPR)=51.348 E(VDW )=1854.484 E(ELEC)=-27403.485 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=78.674 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21725.029 grad(E)=0.676 E(BOND)=684.293 E(ANGL)=214.452 | | E(DIHE)=2791.403 E(IMPR)=51.408 E(VDW )=1855.106 E(ELEC)=-27404.098 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=78.759 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21725.046 grad(E)=0.571 E(BOND)=684.320 E(ANGL)=214.482 | | E(DIHE)=2791.420 E(IMPR)=51.340 E(VDW )=1855.012 E(ELEC)=-27404.008 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=78.746 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.568 grad(E)=0.496 E(BOND)=684.398 E(ANGL)=214.472 | | E(DIHE)=2791.277 E(IMPR)=51.242 E(VDW )=1855.548 E(ELEC)=-27404.986 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=78.787 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21725.569 grad(E)=0.469 E(BOND)=684.388 E(ANGL)=214.468 | | E(DIHE)=2791.285 E(IMPR)=51.230 E(VDW )=1855.519 E(ELEC)=-27404.935 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=78.785 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.098 grad(E)=0.322 E(BOND)=684.671 E(ANGL)=214.574 | | E(DIHE)=2791.183 E(IMPR)=51.159 E(VDW )=1855.872 E(ELEC)=-27406.046 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=78.785 | | 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= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.279 grad(E)=0.439 E(BOND)=685.076 E(ANGL)=214.760 | | E(DIHE)=2791.085 E(IMPR)=51.229 E(VDW )=1856.238 E(ELEC)=-27407.173 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=78.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-21726.919 grad(E)=0.488 E(BOND)=685.321 E(ANGL)=214.684 | | E(DIHE)=2790.985 E(IMPR)=51.427 E(VDW )=1856.753 E(ELEC)=-27408.552 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=78.774 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.920 grad(E)=0.503 E(BOND)=685.335 E(ANGL)=214.686 | | E(DIHE)=2790.982 E(IMPR)=51.441 E(VDW )=1856.770 E(ELEC)=-27408.596 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=78.774 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21727.267 grad(E)=0.779 E(BOND)=685.338 E(ANGL)=214.450 | | E(DIHE)=2790.868 E(IMPR)=51.804 E(VDW )=1857.186 E(ELEC)=-27409.357 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=78.758 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21727.360 grad(E)=0.510 E(BOND)=685.303 E(ANGL)=214.500 | | E(DIHE)=2790.903 E(IMPR)=51.554 E(VDW )=1857.052 E(ELEC)=-27409.119 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=78.763 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.882 grad(E)=0.384 E(BOND)=685.153 E(ANGL)=214.300 | | E(DIHE)=2790.877 E(IMPR)=51.503 E(VDW )=1857.310 E(ELEC)=-27409.473 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21727.901 grad(E)=0.456 E(BOND)=685.148 E(ANGL)=214.271 | | E(DIHE)=2790.872 E(IMPR)=51.540 E(VDW )=1857.372 E(ELEC)=-27409.554 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=78.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.379 grad(E)=0.476 E(BOND)=685.147 E(ANGL)=214.153 | | E(DIHE)=2790.854 E(IMPR)=51.620 E(VDW )=1857.670 E(ELEC)=-27410.230 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=78.773 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21728.383 grad(E)=0.521 E(BOND)=685.157 E(ANGL)=214.148 | | E(DIHE)=2790.853 E(IMPR)=51.653 E(VDW )=1857.700 E(ELEC)=-27410.296 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=78.775 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21728.795 grad(E)=0.543 E(BOND)=685.235 E(ANGL)=214.200 | | E(DIHE)=2790.790 E(IMPR)=51.784 E(VDW )=1858.042 E(ELEC)=-27411.232 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=78.813 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21728.804 grad(E)=0.471 E(BOND)=685.214 E(ANGL)=214.186 | | E(DIHE)=2790.798 E(IMPR)=51.729 E(VDW )=1857.998 E(ELEC)=-27411.115 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=78.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.273 grad(E)=0.355 E(BOND)=685.096 E(ANGL)=214.282 | | E(DIHE)=2790.773 E(IMPR)=51.572 E(VDW )=1858.225 E(ELEC)=-27411.664 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=78.852 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21729.344 grad(E)=0.485 E(BOND)=685.082 E(ANGL)=214.370 | | E(DIHE)=2790.762 E(IMPR)=51.582 E(VDW )=1858.358 E(ELEC)=-27411.974 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=78.878 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21729.753 grad(E)=0.590 E(BOND)=684.678 E(ANGL)=214.338 | | E(DIHE)=2790.843 E(IMPR)=51.371 E(VDW )=1858.660 E(ELEC)=-27412.257 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=78.946 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21729.778 grad(E)=0.466 E(BOND)=684.737 E(ANGL)=214.331 | | E(DIHE)=2790.827 E(IMPR)=51.346 E(VDW )=1858.599 E(ELEC)=-27412.203 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=78.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.285 grad(E)=0.324 E(BOND)=684.340 E(ANGL)=214.078 | | E(DIHE)=2790.843 E(IMPR)=51.198 E(VDW )=1858.795 E(ELEC)=-27412.183 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=78.960 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21730.326 grad(E)=0.408 E(BOND)=684.237 E(ANGL)=214.011 | | E(DIHE)=2790.850 E(IMPR)=51.208 E(VDW )=1858.872 E(ELEC)=-27412.174 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=78.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21730.841 grad(E)=0.362 E(BOND)=684.314 E(ANGL)=213.755 | | E(DIHE)=2790.775 E(IMPR)=51.317 E(VDW )=1859.069 E(ELEC)=-27412.644 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=78.935 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21730.868 grad(E)=0.450 E(BOND)=684.374 E(ANGL)=213.707 | | E(DIHE)=2790.755 E(IMPR)=51.395 E(VDW )=1859.129 E(ELEC)=-27412.778 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=78.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21731.107 grad(E)=0.772 E(BOND)=684.893 E(ANGL)=213.802 | | E(DIHE)=2790.622 E(IMPR)=51.668 E(VDW )=1859.298 E(ELEC)=-27413.823 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=78.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21731.216 grad(E)=0.469 E(BOND)=684.674 E(ANGL)=213.746 | | E(DIHE)=2790.669 E(IMPR)=51.437 E(VDW )=1859.235 E(ELEC)=-27413.450 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=78.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21731.646 grad(E)=0.318 E(BOND)=684.936 E(ANGL)=213.886 | | E(DIHE)=2790.620 E(IMPR)=51.324 E(VDW )=1859.278 E(ELEC)=-27414.097 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=78.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.672 grad(E)=0.388 E(BOND)=685.050 E(ANGL)=213.950 | | E(DIHE)=2790.605 E(IMPR)=51.337 E(VDW )=1859.293 E(ELEC)=-27414.298 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=78.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.099 grad(E)=0.323 E(BOND)=684.890 E(ANGL)=213.926 | | E(DIHE)=2790.569 E(IMPR)=51.303 E(VDW )=1859.289 E(ELEC)=-27414.370 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=78.639 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21732.164 grad(E)=0.454 E(BOND)=684.855 E(ANGL)=213.949 | | E(DIHE)=2790.551 E(IMPR)=51.359 E(VDW )=1859.291 E(ELEC)=-27414.410 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=78.594 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21732.305 grad(E)=0.830 E(BOND)=684.773 E(ANGL)=214.002 | | E(DIHE)=2790.546 E(IMPR)=51.553 E(VDW )=1859.197 E(ELEC)=-27414.506 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=78.500 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21732.451 grad(E)=0.448 E(BOND)=684.777 E(ANGL)=213.961 | | E(DIHE)=2790.547 E(IMPR)=51.322 E(VDW )=1859.233 E(ELEC)=-27414.467 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=78.539 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21732.842 grad(E)=0.297 E(BOND)=684.812 E(ANGL)=213.985 | | E(DIHE)=2790.564 E(IMPR)=51.233 E(VDW )=1859.087 E(ELEC)=-27414.673 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=78.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21732.918 grad(E)=0.392 E(BOND)=684.893 E(ANGL)=214.038 | | E(DIHE)=2790.577 E(IMPR)=51.256 E(VDW )=1858.991 E(ELEC)=-27414.811 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=78.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21733.339 grad(E)=0.371 E(BOND)=685.088 E(ANGL)=214.138 | | E(DIHE)=2790.557 E(IMPR)=51.250 E(VDW )=1858.697 E(ELEC)=-27415.240 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=78.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21733.353 grad(E)=0.442 E(BOND)=685.150 E(ANGL)=214.173 | | E(DIHE)=2790.553 E(IMPR)=51.288 E(VDW )=1858.635 E(ELEC)=-27415.333 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=78.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21733.695 grad(E)=0.484 E(BOND)=685.310 E(ANGL)=214.214 | | E(DIHE)=2790.605 E(IMPR)=51.334 E(VDW )=1858.203 E(ELEC)=-27415.556 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=78.484 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21733.711 grad(E)=0.392 E(BOND)=685.265 E(ANGL)=214.197 | | E(DIHE)=2790.596 E(IMPR)=51.279 E(VDW )=1858.278 E(ELEC)=-27415.517 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=78.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.088 grad(E)=0.292 E(BOND)=685.056 E(ANGL)=214.087 | | E(DIHE)=2790.597 E(IMPR)=51.327 E(VDW )=1857.963 E(ELEC)=-27415.288 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=78.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21734.137 grad(E)=0.391 E(BOND)=684.991 E(ANGL)=214.057 | | E(DIHE)=2790.600 E(IMPR)=51.417 E(VDW )=1857.803 E(ELEC)=-27415.168 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=78.515 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21734.489 grad(E)=0.543 E(BOND)=684.513 E(ANGL)=214.110 | | E(DIHE)=2790.596 E(IMPR)=51.386 E(VDW )=1857.387 E(ELEC)=-27414.665 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=78.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21734.499 grad(E)=0.463 E(BOND)=684.567 E(ANGL)=214.093 | | E(DIHE)=2790.596 E(IMPR)=51.356 E(VDW )=1857.445 E(ELEC)=-27414.737 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=78.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.826 grad(E)=0.416 E(BOND)=684.331 E(ANGL)=214.275 | | E(DIHE)=2790.582 E(IMPR)=51.219 E(VDW )=1857.130 E(ELEC)=-27414.583 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=78.574 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21734.829 grad(E)=0.378 E(BOND)=684.345 E(ANGL)=214.255 | | E(DIHE)=2790.583 E(IMPR)=51.212 E(VDW )=1857.157 E(ELEC)=-27414.597 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=78.572 | | 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 | ------------------------------------------------------------------------------- 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ 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 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.758 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.658 E(NOE)= 21.666 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.758 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.658 E(NOE)= 21.666 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.758 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.658 E(NOE)= 21.666 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.758 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.658 E(NOE)= 21.666 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.941 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.231 E(NOE)= 2.667 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.245 E(NOE)= 3.002 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.408 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.298 E(NOE)= 4.444 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.488 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.218 E(NOE)= 2.385 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.758 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.658 E(NOE)= 21.666 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.333 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.233 E(NOE)= 2.716 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (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 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.115 E(NOE)= 0.665 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.241 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.909 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.984 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.124 E(NOE)= 0.770 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.941 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.231 E(NOE)= 2.667 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.131 ========== spectrum 1 restraint 50 ========== set-i-atoms 12 ALA HA set-j-atoms 13 SER HN R= 3.272 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.554 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.245 E(NOE)= 3.002 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.226 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.116 E(NOE)= 0.672 ========== spectrum 1 restraint 95 ========== set-i-atoms 40 LEU HN set-j-atoms 40 LEU HB2 R= 3.408 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.298 E(NOE)= 4.444 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.842 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 1.999 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.488 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.218 E(NOE)= 2.385 ========== spectrum 1 restraint 208 ========== set-i-atoms 62 ASP HA set-j-atoms 65 LYS HN R= 3.405 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.530 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.905 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.135 E(NOE)= 0.914 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.932 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.162 E(NOE)= 1.317 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.587 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.477 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.117 E(NOE)= 0.680 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.739 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.484 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.184 E(NOE)= 1.690 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.669 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.189 E(NOE)= 1.786 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.365 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.169 E(NOE)= 1.432 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.584 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.788 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.245 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.165 E(NOE)= 1.365 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.203 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.163 E(NOE)= 1.326 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.549 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.199 E(NOE)= 1.973 ========== spectrum 1 restraint 1363 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.386 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.166 E(NOE)= 1.382 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.758 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.658 E(NOE)= 21.666 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.333 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.233 E(NOE)= 2.716 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.237 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.137 E(NOE)= 0.939 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 36 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 36 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.327178E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.569 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.568610 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 40 N | 40 CA ) 1.376 1.458 -0.082 1.684 250.000 ( 39 C | 40 N ) 1.274 1.329 -0.055 0.749 250.000 ( 80 N | 80 CA ) 1.404 1.458 -0.054 0.733 250.000 ( 97 N | 97 CA ) 1.397 1.458 -0.061 0.929 250.000 ( 98 N | 98 CA ) 1.393 1.458 -0.065 1.063 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187276E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 HA | 15 CA | 15 C ) 103.504 108.991 -5.487 0.459 50.000 ( 31 HN | 31 N | 31 CA ) 113.059 119.237 -6.178 0.581 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.641 109.283 -5.642 0.485 50.000 ( 30 C | 31 N | 31 HN ) 125.470 119.249 6.221 0.590 50.000 ( 37 CB | 37 OG | 37 HG ) 103.830 109.497 -5.667 0.489 50.000 ( 38 HN | 38 N | 38 CA ) 113.508 119.237 -5.728 0.500 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.100 108.724 -6.623 0.668 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.815 108.693 6.122 0.571 50.000 ( 40 CA | 40 CB | 40 HB2 ) 102.636 109.283 -6.648 0.673 50.000 ( 79 HB1 | 79 CB | 79 HB2 ) 104.340 109.407 -5.067 0.391 50.000 ( 98 CA | 98 CB | 98 HB1 ) 103.470 109.283 -5.814 0.515 50.000 ( 103 HG12| 103 CG1 | 103 CD1 ) 102.926 108.041 -5.115 0.398 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.359 109.283 -6.925 0.730 50.000 ( 123 HN | 123 N | 123 CA ) 112.871 119.237 -6.366 0.617 50.000 ( 123 CB | 123 CG | 123 HG ) 100.836 109.249 -8.413 1.078 50.000 ( 122 C | 123 N | 123 HN ) 124.722 119.249 5.473 0.456 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.001 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.00141 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 174.592 180.000 5.408 0.891 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -171.810 180.000 -8.190 2.043 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -173.822 180.000 -6.178 1.163 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.879 180.000 7.121 1.545 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.023 180.000 5.977 1.088 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -171.730 180.000 -8.270 2.083 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.760 180.000 5.240 0.836 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.155 180.000 -5.845 1.041 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.873 180.000 -6.127 1.143 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) 174.403 180.000 5.597 0.954 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.520 180.000 -6.480 1.279 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.087 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.08652 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 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_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 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 $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool 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 = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) 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: 1960 atoms have been selected out of 5860 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5860 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 202421 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4283.881 grad(E)=2.444 E(BOND)=58.854 E(ANGL)=163.920 | | E(DIHE)=558.117 E(IMPR)=51.212 E(VDW )=-527.385 E(ELEC)=-4670.814 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=78.572 | | 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 | ------------------------------------------------------------------------------- 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: 1960 atoms have been selected out of 5860 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_14.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= 5860 current= 0 HEAP: maximum use= 2742583 current use= 822672 X-PLOR: total CPU time= 3361.4199 s X-PLOR: entry time at 16:32:31 10-Sep-04 X-PLOR: exit time at 17:28:35 10-Sep-04