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 16:31:31 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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_2.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -278.351 COOR>REMARK E-NOE_restraints: 35.7455 COOR>REMARK E-CDIH_restraints: 2.63272 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.206797E-02 COOR>REMARK RMS-CDIH_restraints: 0.483309 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 23 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 16:22:23 created by user: COOR>ATOM 1 HA MET 1 2.392 -1.010 -1.455 1.00 0.00 COOR>ATOM 2 CB MET 1 1.173 0.488 -2.382 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 66.692000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.050000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.245000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.317000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.444000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.596000 X-PLOR>evaluate ($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= 2002(MAXA= 36000) NBOND= 2012(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 142(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= 2650(MAXA= 36000) NBOND= 2444(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 358(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= 2011(MAXA= 36000) NBOND= 2018(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 145(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= 2659(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 361(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= 2011(MAXA= 36000) NBOND= 2018(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 145(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= 2659(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 361(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= 2011(MAXA= 36000) NBOND= 2018(MAXB= 36000) NTHETA= 3623(MAXT= 36000) NGRP= 145(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= 2659(MAXA= 36000) NBOND= 2450(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 361(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= 2188(MAXA= 36000) NBOND= 2136(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 204(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= 2836(MAXA= 36000) NBOND= 2568(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 420(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2152(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2584(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 428(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= 2290(MAXA= 36000) NBOND= 2204(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 238(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= 2938(MAXA= 36000) NBOND= 2636(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 454(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= 2308(MAXA= 36000) NBOND= 2216(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 244(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= 2956(MAXA= 36000) NBOND= 2648(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 460(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= 2308(MAXA= 36000) NBOND= 2216(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 244(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= 2956(MAXA= 36000) NBOND= 2648(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 460(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= 2308(MAXA= 36000) NBOND= 2216(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 244(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= 2956(MAXA= 36000) NBOND= 2648(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 460(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= 2542(MAXA= 36000) NBOND= 2372(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 322(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= 3190(MAXA= 36000) NBOND= 2804(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 538(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= 2794(MAXA= 36000) NBOND= 2540(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 406(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= 3442(MAXA= 36000) NBOND= 2972(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 622(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= 2854(MAXA= 36000) NBOND= 2580(MAXB= 36000) NTHETA= 3904(MAXT= 36000) NGRP= 426(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= 3502(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 642(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= 2857(MAXA= 36000) NBOND= 2582(MAXB= 36000) NTHETA= 3905(MAXT= 36000) NGRP= 427(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= 3505(MAXA= 36000) NBOND= 3014(MAXB= 36000) NTHETA= 4121(MAXT= 36000) NGRP= 643(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= 2875(MAXA= 36000) NBOND= 2594(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 433(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= 3523(MAXA= 36000) NBOND= 3026(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 649(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= 2944(MAXA= 36000) NBOND= 2640(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 456(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= 3592(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 672(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= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(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= 3601(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 675(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= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(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= 3601(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 675(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= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(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= 3601(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 675(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= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(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= 3601(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 675(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= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(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= 3601(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 675(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= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(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= 3601(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 675(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= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(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= 3601(MAXA= 36000) NBOND= 3078(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 675(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= 3043(MAXA= 36000) NBOND= 2706(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 489(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= 3691(MAXA= 36000) NBOND= 3138(MAXB= 36000) NTHETA= 4183(MAXT= 36000) NGRP= 705(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= 3202(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 542(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= 3850(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 758(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= 3262(MAXA= 36000) NBOND= 2852(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 562(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= 3910(MAXA= 36000) NBOND= 3284(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 778(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= 3280(MAXA= 36000) NBOND= 2864(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 568(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= 3928(MAXA= 36000) NBOND= 3296(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 784(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= 3523(MAXA= 36000) NBOND= 3026(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 649(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= 4171(MAXA= 36000) NBOND= 3458(MAXB= 36000) NTHETA= 4343(MAXT= 36000) NGRP= 865(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= 3679(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 701(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= 4327(MAXA= 36000) NBOND= 3562(MAXB= 36000) NTHETA= 4395(MAXT= 36000) NGRP= 917(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= 3850(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 758(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= 4498(MAXA= 36000) NBOND= 3676(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 974(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= 3850(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 4236(MAXT= 36000) NGRP= 758(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= 4498(MAXA= 36000) NBOND= 3676(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 974(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= 3964(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 4274(MAXT= 36000) NGRP= 796(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= 4612(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4490(MAXT= 36000) NGRP= 1012(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= 4147(MAXA= 36000) NBOND= 3442(MAXB= 36000) NTHETA= 4335(MAXT= 36000) NGRP= 857(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= 4795(MAXA= 36000) NBOND= 3874(MAXB= 36000) NTHETA= 4551(MAXT= 36000) NGRP= 1073(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= 4261(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 895(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= 4909(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1111(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= 4261(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 895(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= 4909(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1111(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= 4261(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 895(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= 4909(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1111(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= 4261(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 895(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= 4909(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1111(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= 4261(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 895(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= 4909(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1111(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= 4261(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 4373(MAXT= 36000) NGRP= 895(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= 4909(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 4589(MAXT= 36000) NGRP= 1111(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= 4402(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 4420(MAXT= 36000) NGRP= 942(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= 5050(MAXA= 36000) NBOND= 4044(MAXB= 36000) NTHETA= 4636(MAXT= 36000) NGRP= 1158(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= 4573(MAXA= 36000) NBOND= 3726(MAXB= 36000) NTHETA= 4477(MAXT= 36000) NGRP= 999(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= 5221(MAXA= 36000) NBOND= 4158(MAXB= 36000) NTHETA= 4693(MAXT= 36000) NGRP= 1215(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= 4615(MAXA= 36000) NBOND= 3754(MAXB= 36000) NTHETA= 4491(MAXT= 36000) NGRP= 1013(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= 5263(MAXA= 36000) NBOND= 4186(MAXB= 36000) NTHETA= 4707(MAXT= 36000) NGRP= 1229(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= 4615(MAXA= 36000) NBOND= 3754(MAXB= 36000) NTHETA= 4491(MAXT= 36000) NGRP= 1013(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= 5263(MAXA= 36000) NBOND= 4186(MAXB= 36000) NTHETA= 4707(MAXT= 36000) NGRP= 1229(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= 4783(MAXA= 36000) NBOND= 3866(MAXB= 36000) NTHETA= 4547(MAXT= 36000) NGRP= 1069(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= 5431(MAXA= 36000) NBOND= 4298(MAXB= 36000) NTHETA= 4763(MAXT= 36000) NGRP= 1285(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= 4810(MAXA= 36000) NBOND= 3884(MAXB= 36000) NTHETA= 4556(MAXT= 36000) NGRP= 1078(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= 5458(MAXA= 36000) NBOND= 4316(MAXB= 36000) NTHETA= 4772(MAXT= 36000) NGRP= 1294(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= 5158(MAXA= 36000) NBOND= 4116(MAXB= 36000) NTHETA= 4672(MAXT= 36000) NGRP= 1194(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= 5806(MAXA= 36000) NBOND= 4548(MAXB= 36000) NTHETA= 4888(MAXT= 36000) NGRP= 1410(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= 5326(MAXA= 36000) NBOND= 4228(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1250(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= 5974(MAXA= 36000) NBOND= 4660(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1466(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= 5467(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1297(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= 6115(MAXA= 36000) NBOND= 4754(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1513(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= 5467(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1297(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= 6115(MAXA= 36000) NBOND= 4754(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1513(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= 5467(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1297(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= 6115(MAXA= 36000) NBOND= 4754(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1513(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= 5467(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1297(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= 6115(MAXA= 36000) NBOND= 4754(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1513(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= 5467(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1297(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= 6115(MAXA= 36000) NBOND= 4754(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1513(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= 5467(MAXA= 36000) NBOND= 4322(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1297(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= 6115(MAXA= 36000) NBOND= 4754(MAXB= 36000) NTHETA= 4991(MAXT= 36000) NGRP= 1513(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= 5488(MAXA= 36000) NBOND= 4336(MAXB= 36000) NTHETA= 4782(MAXT= 36000) NGRP= 1304(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= 6136(MAXA= 36000) NBOND= 4768(MAXB= 36000) NTHETA= 4998(MAXT= 36000) NGRP= 1520(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= 5494(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1306(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= 6142(MAXA= 36000) NBOND= 4772(MAXB= 36000) NTHETA= 5000(MAXT= 36000) NGRP= 1522(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= 5494(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1306(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= 6142(MAXA= 36000) NBOND= 4772(MAXB= 36000) NTHETA= 5000(MAXT= 36000) NGRP= 1522(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= 5494(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1306(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= 6142(MAXA= 36000) NBOND= 4772(MAXB= 36000) NTHETA= 5000(MAXT= 36000) NGRP= 1522(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= 5605(MAXA= 36000) NBOND= 4414(MAXB= 36000) NTHETA= 4821(MAXT= 36000) NGRP= 1343(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= 6253(MAXA= 36000) NBOND= 4846(MAXB= 36000) NTHETA= 5037(MAXT= 36000) NGRP= 1559(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= 5779(MAXA= 36000) NBOND= 4530(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1401(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= 6427(MAXA= 36000) NBOND= 4962(MAXB= 36000) NTHETA= 5095(MAXT= 36000) NGRP= 1617(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6466(MAXA= 36000) NBOND= 4988(MAXB= 36000) NTHETA= 5108(MAXT= 36000) NGRP= 1630(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6466(MAXA= 36000) NBOND= 4988(MAXB= 36000) NTHETA= 5108(MAXT= 36000) NGRP= 1630(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= 5851(MAXA= 36000) NBOND= 4578(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1425(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= 6499(MAXA= 36000) NBOND= 5010(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1641(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= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(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= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(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= 5959(MAXA= 36000) NBOND= 4650(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1461(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= 6607(MAXA= 36000) NBOND= 5082(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1677(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= 5959(MAXA= 36000) NBOND= 4650(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1461(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= 6607(MAXA= 36000) NBOND= 5082(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1677(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= 5959(MAXA= 36000) NBOND= 4650(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1461(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= 6607(MAXA= 36000) NBOND= 5082(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1677(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= 5959(MAXA= 36000) NBOND= 4650(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1461(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= 6607(MAXA= 36000) NBOND= 5082(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 1677(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= 5959(MAXA= 36000) NBOND= 4650(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1461(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= 5959(MAXA= 36000) NBOND= 4650(MAXB= 36000) NTHETA= 4939(MAXT= 36000) NGRP= 1461(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 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 3 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 6 atoms have been selected out of 5959 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 5959 SELRPN: 2 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 5959 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5959 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5959 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5959 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5959 SELRPN: 1960 atoms have been selected out of 5959 SELRPN: 1960 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11997 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 564491 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10100.602 grad(E)=84.586 E(BOND)=324.898 E(ANGL)=103.166 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2412.124 E(ELEC)=-13902.795 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10190.643 grad(E)=84.408 E(BOND)=328.874 E(ANGL)=109.117 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2403.745 E(ELEC)=-13994.384 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10352.785 grad(E)=84.303 E(BOND)=427.391 E(ANGL)=252.526 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2371.333 E(ELEC)=-14366.040 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10533.900 grad(E)=84.164 E(BOND)=562.575 E(ANGL)=168.442 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2349.427 E(ELEC)=-14576.349 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10615.436 grad(E)=84.201 E(BOND)=823.222 E(ANGL)=114.167 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2324.796 E(ELEC)=-14839.626 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10867.056 grad(E)=84.155 E(BOND)=868.426 E(ANGL)=116.705 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2326.301 E(ELEC)=-15140.493 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11028.734 grad(E)=84.369 E(BOND)=1198.474 E(ANGL)=138.778 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2344.777 E(ELEC)=-15672.768 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11424.003 grad(E)=84.773 E(BOND)=1036.274 E(ANGL)=211.148 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2406.747 E(ELEC)=-16040.177 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11425.062 grad(E)=84.706 E(BOND)=1036.964 E(ANGL)=196.474 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2402.117 E(ELEC)=-16022.622 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11872.896 grad(E)=84.390 E(BOND)=985.636 E(ANGL)=177.658 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2455.719 E(ELEC)=-16453.914 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11873.108 grad(E)=84.404 E(BOND)=987.676 E(ANGL)=182.802 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2457.643 E(ELEC)=-16463.233 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12028.371 grad(E)=84.278 E(BOND)=717.077 E(ANGL)=164.247 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2451.333 E(ELEC)=-16323.033 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12042.826 grad(E)=84.157 E(BOND)=761.174 E(ANGL)=136.708 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2452.237 E(ELEC)=-16354.950 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12115.567 grad(E)=84.105 E(BOND)=671.589 E(ANGL)=118.341 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2450.024 E(ELEC)=-16317.525 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12137.239 grad(E)=84.154 E(BOND)=611.968 E(ANGL)=123.420 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2448.484 E(ELEC)=-16283.116 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12207.183 grad(E)=84.204 E(BOND)=539.460 E(ANGL)=220.749 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2427.343 E(ELEC)=-16356.741 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12211.565 grad(E)=84.148 E(BOND)=550.127 E(ANGL)=187.592 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2431.071 E(ELEC)=-16342.360 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12324.309 grad(E)=84.129 E(BOND)=504.245 E(ANGL)=183.321 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2419.652 E(ELEC)=-16393.531 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-12442.924 grad(E)=84.279 E(BOND)=521.340 E(ANGL)=189.336 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2406.309 E(ELEC)=-16521.914 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12669.693 grad(E)=84.363 E(BOND)=711.281 E(ANGL)=167.358 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2374.070 E(ELEC)=-16884.407 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12669.869 grad(E)=84.351 E(BOND)=703.136 E(ANGL)=165.121 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2374.417 E(ELEC)=-16874.548 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564741 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12783.257 grad(E)=84.265 E(BOND)=986.050 E(ANGL)=158.176 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2334.222 E(ELEC)=-17223.710 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12820.961 grad(E)=84.117 E(BOND)=857.602 E(ANGL)=121.445 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2345.247 E(ELEC)=-17107.260 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12868.985 grad(E)=84.088 E(BOND)=798.439 E(ANGL)=122.021 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2340.391 E(ELEC)=-17091.841 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12893.002 grad(E)=84.119 E(BOND)=750.789 E(ANGL)=130.981 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2334.230 E(ELEC)=-17071.008 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-12952.106 grad(E)=84.215 E(BOND)=653.772 E(ANGL)=167.732 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2338.025 E(ELEC)=-17073.640 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12954.607 grad(E)=84.166 E(BOND)=666.753 E(ANGL)=152.708 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2337.054 E(ELEC)=-17073.127 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13045.424 grad(E)=84.144 E(BOND)=625.086 E(ANGL)=157.716 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2351.527 E(ELEC)=-17141.757 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-13071.103 grad(E)=84.210 E(BOND)=623.112 E(ANGL)=181.059 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2372.054 E(ELEC)=-17209.333 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13123.640 grad(E)=84.289 E(BOND)=613.209 E(ANGL)=170.378 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2387.294 E(ELEC)=-17256.526 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-13145.750 grad(E)=84.125 E(BOND)=611.083 E(ANGL)=139.508 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2381.114 E(ELEC)=-17239.459 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13209.627 grad(E)=84.088 E(BOND)=630.612 E(ANGL)=131.618 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2386.814 E(ELEC)=-17320.676 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-13266.971 grad(E)=84.183 E(BOND)=752.397 E(ANGL)=151.120 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2409.411 E(ELEC)=-17541.904 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-13271.570 grad(E)=84.131 E(BOND)=718.294 E(ANGL)=139.869 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2403.815 E(ELEC)=-17495.554 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565349 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-13335.182 grad(E)=84.242 E(BOND)=884.853 E(ANGL)=167.860 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2448.903 E(ELEC)=-17798.803 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-13349.349 grad(E)=84.144 E(BOND)=817.975 E(ANGL)=143.732 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2432.204 E(ELEC)=-17705.266 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13448.882 grad(E)=84.112 E(BOND)=771.227 E(ANGL)=128.184 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2471.133 E(ELEC)=-17781.430 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-13456.117 grad(E)=84.157 E(BOND)=767.061 E(ANGL)=136.113 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2487.971 E(ELEC)=-17809.267 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-13506.070 grad(E)=84.219 E(BOND)=745.697 E(ANGL)=177.227 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2562.856 E(ELEC)=-17953.855 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-13529.415 grad(E)=84.114 E(BOND)=736.516 E(ANGL)=141.819 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2533.639 E(ELEC)=-17903.393 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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 | ------------------------------------------------------------------------------- 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 5959 X-PLOR> vector do (refx=x) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 565609 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 =-13529.415 grad(E)=84.114 E(BOND)=736.516 E(ANGL)=141.819 | | E(DIHE)=923.341 E(IMPR)=0.286 E(VDW )=2533.639 E(ELEC)=-17903.393 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=35.745 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13610.735 grad(E)=78.600 E(BOND)=734.496 E(ANGL)=141.662 | | E(DIHE)=923.327 E(IMPR)=0.285 E(VDW )=2454.544 E(ELEC)=-17903.418 | | E(HARM)=0.001 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=35.740 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14119.471 grad(E)=44.028 E(BOND)=717.244 E(ANGL)=140.372 | | E(DIHE)=923.195 E(IMPR)=24.136 E(VDW )=1940.449 E(ELEC)=-17903.603 | | E(HARM)=0.056 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=36.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14660.448 grad(E)=15.653 E(BOND)=679.316 E(ANGL)=138.112 | | E(DIHE)=922.852 E(IMPR)=24.489 E(VDW )=1435.360 E(ELEC)=-17903.821 | | E(HARM)=0.612 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=40.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14776.503 grad(E)=12.530 E(BOND)=658.091 E(ANGL)=137.526 | | E(DIHE)=922.624 E(IMPR)=24.736 E(VDW )=1333.403 E(ELEC)=-17903.802 | | E(HARM)=1.316 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=47.188 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14852.802 grad(E)=10.979 E(BOND)=597.622 E(ANGL)=132.895 | | E(DIHE)=922.279 E(IMPR)=24.647 E(VDW )=1322.787 E(ELEC)=-17903.518 | | E(HARM)=1.372 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=46.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15078.232 grad(E)=6.877 E(BOND)=446.964 E(ANGL)=123.382 | | E(DIHE)=920.098 E(IMPR)=24.196 E(VDW )=1259.454 E(ELEC)=-17901.652 | | E(HARM)=2.618 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=44.988 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15227.126 grad(E)=4.383 E(BOND)=398.226 E(ANGL)=122.850 | | E(DIHE)=918.250 E(IMPR)=23.815 E(VDW )=1163.736 E(ELEC)=-17911.912 | | E(HARM)=4.223 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=51.944 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-15285.809 grad(E)=5.604 E(BOND)=403.432 E(ANGL)=130.674 | | E(DIHE)=916.280 E(IMPR)=23.835 E(VDW )=1090.083 E(ELEC)=-17922.757 | | E(HARM)=6.915 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=63.567 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15457.301 grad(E)=4.534 E(BOND)=370.601 E(ANGL)=130.192 | | E(DIHE)=911.598 E(IMPR)=20.560 E(VDW )=989.217 E(ELEC)=-17971.255 | | E(HARM)=12.318 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=74.709 | | 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 565678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15462.707 grad(E)=5.585 E(BOND)=384.407 E(ANGL)=135.299 | | E(DIHE)=910.614 E(IMPR)=20.330 E(VDW )=970.600 E(ELEC)=-17981.453 | | E(HARM)=13.886 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=77.705 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-15612.367 grad(E)=6.144 E(BOND)=372.047 E(ANGL)=179.738 | | E(DIHE)=902.054 E(IMPR)=28.461 E(VDW )=845.285 E(ELEC)=-18059.319 | | E(HARM)=29.290 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=76.626 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-15614.083 grad(E)=5.537 E(BOND)=363.013 E(ANGL)=172.539 | | E(DIHE)=902.858 E(IMPR)=27.410 E(VDW )=855.693 E(ELEC)=-18051.919 | | E(HARM)=27.411 E(CDIH)=12.346 E(NCS )=0.000 E(NOE )=76.567 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15754.889 grad(E)=5.556 E(BOND)=351.899 E(ANGL)=219.534 | | E(DIHE)=895.422 E(IMPR)=35.370 E(VDW )=785.545 E(ELEC)=-18158.813 | | E(HARM)=45.373 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=57.821 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15755.024 grad(E)=5.695 E(BOND)=354.218 E(ANGL)=221.904 | | E(DIHE)=895.195 E(IMPR)=35.696 E(VDW )=783.675 E(ELEC)=-18162.213 | | E(HARM)=46.075 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=57.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-15841.669 grad(E)=6.076 E(BOND)=386.537 E(ANGL)=263.974 | | E(DIHE)=889.430 E(IMPR)=42.865 E(VDW )=745.721 E(ELEC)=-18285.786 | | E(HARM)=66.178 E(CDIH)=11.237 E(NCS )=0.000 E(NOE )=38.174 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-15856.523 grad(E)=4.129 E(BOND)=349.331 E(ANGL)=247.135 | | E(DIHE)=890.957 E(IMPR)=40.582 E(VDW )=753.565 E(ELEC)=-18251.662 | | E(HARM)=59.968 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=42.920 | | 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= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-15928.357 grad(E)=2.994 E(BOND)=360.646 E(ANGL)=245.085 | | E(DIHE)=888.776 E(IMPR)=44.036 E(VDW )=743.520 E(ELEC)=-18320.090 | | E(HARM)=69.940 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=33.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15937.307 grad(E)=3.959 E(BOND)=383.464 E(ANGL)=247.626 | | E(DIHE)=887.749 E(IMPR)=45.998 E(VDW )=742.372 E(ELEC)=-18354.526 | | E(HARM)=75.616 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=29.245 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16016.328 grad(E)=3.675 E(BOND)=410.728 E(ANGL)=225.712 | | E(DIHE)=886.026 E(IMPR)=47.277 E(VDW )=727.454 E(ELEC)=-18431.880 | | E(HARM)=88.338 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=27.820 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16016.807 grad(E)=3.974 E(BOND)=417.337 E(ANGL)=225.059 | | E(DIHE)=885.895 E(IMPR)=47.467 E(VDW )=726.349 E(ELEC)=-18438.354 | | E(HARM)=89.535 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=27.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-16108.499 grad(E)=3.227 E(BOND)=418.846 E(ANGL)=220.006 | | E(DIHE)=883.243 E(IMPR)=52.833 E(VDW )=693.808 E(ELEC)=-18529.285 | | E(HARM)=112.338 E(CDIH)=2.503 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16110.821 grad(E)=3.772 E(BOND)=427.833 E(ANGL)=222.343 | | E(DIHE)=882.797 E(IMPR)=54.139 E(VDW )=689.157 E(ELEC)=-18546.220 | | E(HARM)=117.138 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=39.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-16167.380 grad(E)=4.310 E(BOND)=394.936 E(ANGL)=229.385 | | E(DIHE)=881.162 E(IMPR)=58.457 E(VDW )=670.755 E(ELEC)=-18604.308 | | E(HARM)=146.162 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=53.407 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-16174.561 grad(E)=3.064 E(BOND)=388.040 E(ANGL)=224.117 | | E(DIHE)=881.537 E(IMPR)=57.037 E(VDW )=674.305 E(ELEC)=-18589.745 | | E(HARM)=138.243 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=49.538 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16223.402 grad(E)=2.769 E(BOND)=363.892 E(ANGL)=218.253 | | E(DIHE)=880.774 E(IMPR)=59.147 E(VDW )=672.329 E(ELEC)=-18622.646 | | E(HARM)=152.092 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=50.257 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16224.630 grad(E)=3.238 E(BOND)=365.321 E(ANGL)=218.413 | | E(DIHE)=880.638 E(IMPR)=59.633 E(VDW )=672.154 E(ELEC)=-18628.744 | | E(HARM)=154.860 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=50.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-16288.817 grad(E)=2.768 E(BOND)=345.830 E(ANGL)=213.001 | | E(DIHE)=879.680 E(IMPR)=60.360 E(VDW )=674.252 E(ELEC)=-18683.299 | | E(HARM)=171.989 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=45.731 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16294.147 grad(E)=3.623 E(BOND)=350.382 E(ANGL)=215.369 | | E(DIHE)=879.342 E(IMPR)=60.940 E(VDW )=675.956 E(ELEC)=-18704.245 | | E(HARM)=179.295 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=44.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16356.567 grad(E)=3.636 E(BOND)=348.225 E(ANGL)=216.535 | | E(DIHE)=878.156 E(IMPR)=61.802 E(VDW )=686.597 E(ELEC)=-18799.624 | | E(HARM)=208.628 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=36.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-16357.246 grad(E)=3.286 E(BOND)=344.189 E(ANGL)=215.097 | | E(DIHE)=878.259 E(IMPR)=61.636 E(VDW )=685.189 E(ELEC)=-18790.655 | | E(HARM)=205.628 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=36.756 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16408.344 grad(E)=3.204 E(BOND)=369.240 E(ANGL)=214.794 | | E(DIHE)=877.700 E(IMPR)=61.812 E(VDW )=693.483 E(ELEC)=-18890.362 | | E(HARM)=227.342 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=34.548 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16408.365 grad(E)=3.140 E(BOND)=367.989 E(ANGL)=214.629 | | E(DIHE)=877.711 E(IMPR)=61.798 E(VDW )=693.289 E(ELEC)=-18888.378 | | E(HARM)=226.880 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=34.586 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16459.940 grad(E)=2.560 E(BOND)=392.465 E(ANGL)=214.545 | | E(DIHE)=876.660 E(IMPR)=60.431 E(VDW )=696.647 E(ELEC)=-18986.171 | | E(HARM)=244.861 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=38.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-16460.478 grad(E)=2.828 E(BOND)=398.868 E(ANGL)=215.492 | | E(DIHE)=876.546 E(IMPR)=60.358 E(VDW )=697.257 E(ELEC)=-18997.233 | | E(HARM)=247.058 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=39.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16498.565 grad(E)=3.161 E(BOND)=417.569 E(ANGL)=212.970 | | E(DIHE)=875.309 E(IMPR)=59.747 E(VDW )=701.603 E(ELEC)=-19075.941 | | E(HARM)=264.690 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=43.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-16498.901 grad(E)=2.881 E(BOND)=413.287 E(ANGL)=212.626 | | E(DIHE)=875.411 E(IMPR)=59.760 E(VDW )=701.098 E(ELEC)=-19069.194 | | E(HARM)=263.087 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=43.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16545.310 grad(E)=2.499 E(BOND)=417.401 E(ANGL)=210.603 | | E(DIHE)=873.909 E(IMPR)=59.187 E(VDW )=706.031 E(ELEC)=-19139.939 | | E(HARM)=280.261 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=45.361 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-16547.357 grad(E)=3.046 E(BOND)=425.331 E(ANGL)=212.117 | | E(DIHE)=873.548 E(IMPR)=59.203 E(VDW )=707.665 E(ELEC)=-19158.374 | | E(HARM)=285.085 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=45.980 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16594.663 grad(E)=2.852 E(BOND)=409.900 E(ANGL)=221.041 | | E(DIHE)=871.396 E(IMPR)=59.129 E(VDW )=715.473 E(ELEC)=-19226.562 | | E(HARM)=304.975 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=46.206 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16899.638 grad(E)=2.877 E(BOND)=409.900 E(ANGL)=221.041 | | E(DIHE)=871.396 E(IMPR)=59.129 E(VDW )=715.473 E(ELEC)=-19226.562 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=46.206 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16908.545 grad(E)=2.291 E(BOND)=402.383 E(ANGL)=219.547 | | E(DIHE)=871.359 E(IMPR)=59.161 E(VDW )=715.502 E(ELEC)=-19225.531 | | E(HARM)=0.005 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=45.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16922.515 grad(E)=1.996 E(BOND)=390.797 E(ANGL)=215.854 | | E(DIHE)=871.231 E(IMPR)=59.298 E(VDW )=715.702 E(ELEC)=-19221.842 | | E(HARM)=0.103 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=44.332 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16939.615 grad(E)=1.490 E(BOND)=381.056 E(ANGL)=212.962 | | E(DIHE)=870.710 E(IMPR)=59.525 E(VDW )=715.451 E(ELEC)=-19223.569 | | E(HARM)=0.229 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=42.254 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16947.082 grad(E)=2.231 E(BOND)=378.941 E(ANGL)=211.742 | | E(DIHE)=870.084 E(IMPR)=59.882 E(VDW )=715.483 E(ELEC)=-19225.684 | | E(HARM)=0.536 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=39.889 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-16974.630 grad(E)=2.095 E(BOND)=368.232 E(ANGL)=209.677 | | E(DIHE)=869.261 E(IMPR)=60.727 E(VDW )=715.477 E(ELEC)=-19238.648 | | E(HARM)=1.550 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=36.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16975.076 grad(E)=2.378 E(BOND)=369.095 E(ANGL)=210.144 | | E(DIHE)=869.147 E(IMPR)=60.885 E(VDW )=715.586 E(ELEC)=-19240.525 | | E(HARM)=1.759 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=36.234 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17007.020 grad(E)=2.191 E(BOND)=361.935 E(ANGL)=213.024 | | E(DIHE)=868.079 E(IMPR)=62.735 E(VDW )=713.827 E(ELEC)=-19269.650 | | E(HARM)=4.074 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=35.920 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-17007.630 grad(E)=2.510 E(BOND)=363.660 E(ANGL)=214.660 | | E(DIHE)=867.917 E(IMPR)=63.094 E(VDW )=713.657 E(ELEC)=-19274.278 | | E(HARM)=4.560 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=35.897 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17036.625 grad(E)=2.469 E(BOND)=375.366 E(ANGL)=228.428 | | E(DIHE)=866.208 E(IMPR)=65.935 E(VDW )=710.917 E(ELEC)=-19335.982 | | E(HARM)=9.029 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=39.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-17036.975 grad(E)=2.215 E(BOND)=371.959 E(ANGL)=226.463 | | E(DIHE)=866.374 E(IMPR)=65.618 E(VDW )=711.075 E(ELEC)=-19329.902 | | E(HARM)=8.501 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=38.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17064.610 grad(E)=1.961 E(BOND)=386.739 E(ANGL)=231.447 | | E(DIHE)=865.395 E(IMPR)=67.140 E(VDW )=711.881 E(ELEC)=-19383.940 | | E(HARM)=12.480 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=42.260 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-17065.920 grad(E)=2.403 E(BOND)=394.819 E(ANGL)=233.802 | | E(DIHE)=865.134 E(IMPR)=67.599 E(VDW )=712.360 E(ELEC)=-19398.486 | | E(HARM)=13.741 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=43.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17095.131 grad(E)=2.509 E(BOND)=410.916 E(ANGL)=239.285 | | E(DIHE)=863.959 E(IMPR)=69.103 E(VDW )=717.471 E(ELEC)=-19463.568 | | E(HARM)=20.584 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=45.411 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17095.136 grad(E)=2.544 E(BOND)=411.431 E(ANGL)=239.432 | | E(DIHE)=863.943 E(IMPR)=69.126 E(VDW )=717.554 E(ELEC)=-19464.473 | | E(HARM)=20.693 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=45.444 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17131.139 grad(E)=2.083 E(BOND)=419.290 E(ANGL)=247.273 | | E(DIHE)=862.601 E(IMPR)=70.039 E(VDW )=726.448 E(ELEC)=-19533.043 | | E(HARM)=29.446 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=44.705 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17133.117 grad(E)=2.589 E(BOND)=427.682 E(ANGL)=251.339 | | E(DIHE)=862.216 E(IMPR)=70.366 E(VDW )=729.349 E(ELEC)=-19553.458 | | E(HARM)=32.453 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=44.537 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17176.222 grad(E)=2.728 E(BOND)=421.907 E(ANGL)=262.511 | | E(DIHE)=860.416 E(IMPR)=70.739 E(VDW )=746.555 E(ELEC)=-19628.487 | | E(HARM)=47.103 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=40.779 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17177.016 grad(E)=3.122 E(BOND)=425.142 E(ANGL)=265.276 | | E(DIHE)=860.146 E(IMPR)=70.842 E(VDW )=749.451 E(ELEC)=-19640.244 | | E(HARM)=49.708 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=40.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17223.367 grad(E)=2.673 E(BOND)=401.645 E(ANGL)=274.360 | | E(DIHE)=858.558 E(IMPR)=70.458 E(VDW )=771.980 E(ELEC)=-19710.794 | | E(HARM)=71.136 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=36.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17223.507 grad(E)=2.820 E(BOND)=402.050 E(ANGL)=275.326 | | E(DIHE)=858.470 E(IMPR)=70.455 E(VDW )=773.394 E(ELEC)=-19714.940 | | E(HARM)=72.534 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=36.476 | | 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 566685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17265.261 grad(E)=2.653 E(BOND)=385.036 E(ANGL)=279.461 | | E(DIHE)=856.792 E(IMPR)=69.127 E(VDW )=791.448 E(ELEC)=-19780.089 | | E(HARM)=94.034 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=35.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17265.745 grad(E)=2.947 E(BOND)=386.312 E(ANGL)=280.661 | | E(DIHE)=856.596 E(IMPR)=69.001 E(VDW )=793.744 E(ELEC)=-19787.991 | | E(HARM)=96.866 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=35.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-17311.826 grad(E)=2.657 E(BOND)=386.642 E(ANGL)=275.969 | | E(DIHE)=854.406 E(IMPR)=67.584 E(VDW )=813.143 E(ELEC)=-19874.872 | | E(HARM)=124.516 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=38.102 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17312.179 grad(E)=2.896 E(BOND)=389.578 E(ANGL)=276.183 | | E(DIHE)=854.203 E(IMPR)=67.484 E(VDW )=815.157 E(ELEC)=-19883.283 | | E(HARM)=127.413 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17354.450 grad(E)=2.880 E(BOND)=404.571 E(ANGL)=259.594 | | E(DIHE)=852.407 E(IMPR)=66.814 E(VDW )=836.546 E(ELEC)=-19981.333 | | E(HARM)=160.290 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=43.161 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17354.625 grad(E)=2.704 E(BOND)=401.896 E(ANGL)=260.066 | | E(DIHE)=852.509 E(IMPR)=66.834 E(VDW )=835.144 E(ELEC)=-19975.401 | | E(HARM)=158.168 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=42.849 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17387.445 grad(E)=2.693 E(BOND)=423.205 E(ANGL)=248.528 | | E(DIHE)=851.048 E(IMPR)=65.556 E(VDW )=853.058 E(ELEC)=-20064.429 | | E(HARM)=185.552 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=47.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17387.816 grad(E)=2.425 E(BOND)=418.600 E(ANGL)=249.051 | | E(DIHE)=851.181 E(IMPR)=65.653 E(VDW )=851.241 E(ELEC)=-20055.881 | | E(HARM)=182.794 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=46.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17417.488 grad(E)=2.073 E(BOND)=427.951 E(ANGL)=240.563 | | E(DIHE)=850.169 E(IMPR)=65.321 E(VDW )=866.357 E(ELEC)=-20119.708 | | E(HARM)=202.602 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=47.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-17417.881 grad(E)=2.317 E(BOND)=431.733 E(ANGL)=240.031 | | E(DIHE)=850.045 E(IMPR)=65.305 E(VDW )=868.389 E(ELEC)=-20127.983 | | E(HARM)=205.286 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=47.724 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17444.486 grad(E)=2.279 E(BOND)=430.721 E(ANGL)=231.193 | | E(DIHE)=848.440 E(IMPR)=65.941 E(VDW )=885.375 E(ELEC)=-20179.368 | | E(HARM)=226.076 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=45.476 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17444.511 grad(E)=2.210 E(BOND)=430.171 E(ANGL)=231.302 | | E(DIHE)=848.487 E(IMPR)=65.915 E(VDW )=884.847 E(ELEC)=-20177.837 | | E(HARM)=225.430 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=45.536 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17466.585 grad(E)=2.205 E(BOND)=421.379 E(ANGL)=230.260 | | E(DIHE)=846.725 E(IMPR)=66.989 E(VDW )=900.337 E(ELEC)=-20219.826 | | E(HARM)=243.288 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=42.802 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17466.749 grad(E)=2.023 E(BOND)=420.671 E(ANGL)=230.012 | | E(DIHE)=846.862 E(IMPR)=66.889 E(VDW )=899.051 E(ELEC)=-20216.492 | | E(HARM)=241.816 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=43.005 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17488.346 grad(E)=1.820 E(BOND)=406.841 E(ANGL)=234.786 | | E(DIHE)=845.256 E(IMPR)=68.323 E(VDW )=908.010 E(ELEC)=-20248.494 | | E(HARM)=254.541 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=40.945 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17488.905 grad(E)=2.126 E(BOND)=406.799 E(ANGL)=236.288 | | E(DIHE)=844.962 E(IMPR)=68.618 E(VDW )=909.813 E(ELEC)=-20254.552 | | E(HARM)=257.053 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=40.581 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17511.710 grad(E)=2.042 E(BOND)=397.819 E(ANGL)=242.372 | | E(DIHE)=842.413 E(IMPR)=70.408 E(VDW )=914.081 E(ELEC)=-20291.785 | | E(HARM)=271.564 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=39.573 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-17511.733 grad(E)=2.106 E(BOND)=398.050 E(ANGL)=242.690 | | E(DIHE)=842.332 E(IMPR)=70.471 E(VDW )=914.241 E(ELEC)=-20292.999 | | E(HARM)=272.059 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=39.545 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17534.164 grad(E)=2.092 E(BOND)=402.945 E(ANGL)=251.973 | | E(DIHE)=839.742 E(IMPR)=72.413 E(VDW )=915.612 E(ELEC)=-20345.770 | | E(HARM)=285.911 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=40.581 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81645 4.94260 25.50809 velocity [A/ps] : 0.00708 -0.01183 0.00693 ang. mom. [amu A/ps] : -92862.37221-139297.06356 145101.26689 kin. ener. [Kcal/mol] : 0.08480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81645 4.94260 25.50809 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16091.196 E(kin)=1728.880 temperature=97.333 | | Etotal =-17820.075 grad(E)=2.180 E(BOND)=402.945 E(ANGL)=251.973 | | E(DIHE)=839.742 E(IMPR)=72.413 E(VDW )=915.612 E(ELEC)=-20345.770 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=40.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14417.271 E(kin)=1557.679 temperature=87.695 | | Etotal =-15974.950 grad(E)=16.180 E(BOND)=960.386 E(ANGL)=665.411 | | E(DIHE)=834.406 E(IMPR)=95.471 E(VDW )=876.243 E(ELEC)=-20035.882 | | E(HARM)=575.568 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=48.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15052.998 E(kin)=1506.324 temperature=84.804 | | Etotal =-16559.323 grad(E)=13.277 E(BOND)=744.834 E(ANGL)=522.523 | | E(DIHE)=839.978 E(IMPR)=84.119 E(VDW )=950.241 E(ELEC)=-20193.852 | | E(HARM)=441.633 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=46.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=526.908 E(kin)=176.094 temperature=9.914 | | Etotal =431.820 grad(E)=2.369 E(BOND)=94.884 E(ANGL)=89.550 | | E(DIHE)=1.744 E(IMPR)=7.067 E(VDW )=44.809 E(ELEC)=136.794 | | E(HARM)=199.783 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=2.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14641.041 E(kin)=1790.738 temperature=100.816 | | Etotal =-16431.779 grad(E)=15.490 E(BOND)=776.751 E(ANGL)=621.227 | | E(DIHE)=831.253 E(IMPR)=90.094 E(VDW )=999.378 E(ELEC)=-20327.520 | | E(HARM)=526.187 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=46.265 | | 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)=-14487.875 E(kin)=1821.672 temperature=102.557 | | Etotal =-16309.547 grad(E)=14.557 E(BOND)=796.752 E(ANGL)=590.878 | | E(DIHE)=831.545 E(IMPR)=95.861 E(VDW )=942.238 E(ELEC)=-20201.968 | | E(HARM)=582.380 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=47.561 | | 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)=78.754 E(kin)=123.296 temperature=6.941 | | Etotal =148.841 grad(E)=1.533 E(BOND)=90.775 E(ANGL)=66.464 | | E(DIHE)=1.366 E(IMPR)=1.965 E(VDW )=25.972 E(ELEC)=90.893 | | E(HARM)=33.935 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14770.437 E(kin)=1663.998 temperature=93.680 | | Etotal =-16434.435 grad(E)=13.917 E(BOND)=770.793 E(ANGL)=556.700 | | E(DIHE)=835.762 E(IMPR)=89.990 E(VDW )=946.240 E(ELEC)=-20197.910 | | E(HARM)=512.006 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=47.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=470.912 E(kin)=219.013 temperature=12.330 | | Etotal =346.278 grad(E)=2.096 E(BOND)=96.412 E(ANGL)=85.944 | | E(DIHE)=4.498 E(IMPR)=7.834 E(VDW )=36.840 E(ELEC)=116.205 | | E(HARM)=159.640 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=3.104 | | 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 567830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14636.412 E(kin)=1859.247 temperature=104.673 | | Etotal =-16495.659 grad(E)=13.316 E(BOND)=723.354 E(ANGL)=529.130 | | E(DIHE)=830.359 E(IMPR)=87.120 E(VDW )=902.432 E(ELEC)=-20167.513 | | E(HARM)=546.272 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=48.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14642.479 E(kin)=1777.504 temperature=100.071 | | Etotal =-16419.983 grad(E)=14.150 E(BOND)=773.436 E(ANGL)=572.625 | | E(DIHE)=829.603 E(IMPR)=86.810 E(VDW )=965.705 E(ELEC)=-20230.488 | | E(HARM)=529.234 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=48.342 | | 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)=15.088 E(kin)=102.107 temperature=5.748 | | Etotal =98.363 grad(E)=1.336 E(BOND)=75.360 E(ANGL)=44.749 | | E(DIHE)=2.306 E(IMPR)=1.112 E(VDW )=37.739 E(ELEC)=48.165 | | E(HARM)=7.497 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14727.784 E(kin)=1701.834 temperature=95.810 | | Etotal =-16429.617 grad(E)=13.995 E(BOND)=771.674 E(ANGL)=562.008 | | E(DIHE)=833.709 E(IMPR)=88.930 E(VDW )=952.728 E(ELEC)=-20208.769 | | E(HARM)=517.749 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=47.564 | | 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 150 steps ----------------------- | E(kin)+E(total)=389.298 E(kin)=195.745 temperature=11.020 | | Etotal =288.462 grad(E)=1.880 E(BOND)=89.953 E(ANGL)=75.154 | | E(DIHE)=4.867 E(IMPR)=6.601 E(VDW )=38.259 E(ELEC)=100.058 | | E(HARM)=130.670 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=3.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14727.079 E(kin)=1715.697 temperature=96.591 | | Etotal =-16442.776 grad(E)=14.315 E(BOND)=788.406 E(ANGL)=551.913 | | E(DIHE)=839.178 E(IMPR)=81.101 E(VDW )=954.746 E(ELEC)=-20259.331 | | E(HARM)=547.508 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=49.728 | | 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)=-14696.247 E(kin)=1789.620 temperature=100.753 | | Etotal =-16485.867 grad(E)=14.084 E(BOND)=755.131 E(ANGL)=551.527 | | E(DIHE)=837.015 E(IMPR)=86.417 E(VDW )=933.002 E(ELEC)=-20236.130 | | E(HARM)=533.755 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=49.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.922 E(kin)=71.062 temperature=4.001 | | Etotal =67.607 grad(E)=0.713 E(BOND)=67.019 E(ANGL)=27.575 | | E(DIHE)=2.683 E(IMPR)=2.651 E(VDW )=18.139 E(ELEC)=41.853 | | E(HARM)=10.051 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=2.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14719.900 E(kin)=1723.780 temperature=97.046 | | Etotal =-16443.680 grad(E)=14.017 E(BOND)=767.538 E(ANGL)=559.388 | | E(DIHE)=834.535 E(IMPR)=88.302 E(VDW )=947.797 E(ELEC)=-20215.609 | | E(HARM)=521.750 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=47.965 | | 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 200 steps ----------------------- | E(kin)+E(total)=337.649 E(kin)=177.326 temperature=9.983 | | Etotal =253.266 grad(E)=1.667 E(BOND)=85.105 E(ANGL)=66.684 | | E(DIHE)=4.649 E(IMPR)=5.968 E(VDW )=35.398 E(ELEC)=89.927 | | E(HARM)=113.487 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81732 4.94525 25.51289 velocity [A/ps] : -0.00431 -0.01297 -0.01722 ang. mom. [amu A/ps] : -60915.56906 98941.19153-142953.54578 kin. ener. [Kcal/mol] : 0.17214 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81732 4.94525 25.51289 velocity [A/ps] : 0.02189 -0.00068 -0.00718 ang. mom. [amu A/ps] : 5727.79948 -41674.01681 -4065.04545 kin. ener. [Kcal/mol] : 0.18921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81732 4.94525 25.51289 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13381.298 E(kin)=3608.986 temperature=203.180 | | Etotal =-16990.284 grad(E)=14.029 E(BOND)=788.406 E(ANGL)=551.913 | | E(DIHE)=839.178 E(IMPR)=81.101 E(VDW )=954.746 E(ELEC)=-20259.331 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=49.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11050.904 E(kin)=3338.355 temperature=187.944 | | Etotal =-14389.258 grad(E)=23.493 E(BOND)=1514.564 E(ANGL)=1035.944 | | E(DIHE)=837.755 E(IMPR)=107.405 E(VDW )=871.500 E(ELEC)=-19922.454 | | E(HARM)=1110.641 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=48.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11970.778 E(kin)=3171.223 temperature=178.535 | | Etotal =-15142.001 grad(E)=21.130 E(BOND)=1264.539 E(ANGL)=891.150 | | E(DIHE)=841.346 E(IMPR)=95.603 E(VDW )=978.577 E(ELEC)=-20127.947 | | E(HARM)=856.379 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=52.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=756.566 E(kin)=225.619 temperature=12.702 | | Etotal =636.369 grad(E)=1.925 E(BOND)=130.303 E(ANGL)=109.118 | | E(DIHE)=1.602 E(IMPR)=7.542 E(VDW )=73.630 E(ELEC)=151.217 | | E(HARM)=375.748 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=2.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11205.906 E(kin)=3586.468 temperature=201.912 | | Etotal =-14792.374 grad(E)=23.129 E(BOND)=1321.128 E(ANGL)=1029.527 | | E(DIHE)=828.084 E(IMPR)=101.247 E(VDW )=1046.833 E(ELEC)=-20119.500 | | E(HARM)=941.100 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=53.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11111.385 E(kin)=3585.863 temperature=201.878 | | Etotal =-14697.247 grad(E)=22.565 E(BOND)=1370.076 E(ANGL)=990.738 | | E(DIHE)=830.278 E(IMPR)=104.323 E(VDW )=978.608 E(ELEC)=-20027.096 | | E(HARM)=995.865 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=53.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.300 E(kin)=119.459 temperature=6.725 | | Etotal =126.710 grad(E)=1.038 E(BOND)=86.307 E(ANGL)=69.654 | | E(DIHE)=3.327 E(IMPR)=2.045 E(VDW )=53.518 E(ELEC)=77.836 | | E(HARM)=32.806 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=4.414 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11541.081 E(kin)=3378.543 temperature=190.206 | | Etotal =-14919.624 grad(E)=21.848 E(BOND)=1317.308 E(ANGL)=940.944 | | E(DIHE)=835.812 E(IMPR)=99.963 E(VDW )=978.593 E(ELEC)=-20077.522 | | E(HARM)=926.122 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=52.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=687.133 E(kin)=274.898 temperature=15.476 | | Etotal =509.865 grad(E)=1.704 E(BOND)=122.468 E(ANGL)=104.205 | | E(DIHE)=6.119 E(IMPR)=7.038 E(VDW )=64.365 E(ELEC)=130.404 | | E(HARM)=275.673 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11139.663 E(kin)=3556.591 temperature=200.230 | | Etotal =-14696.254 grad(E)=22.179 E(BOND)=1336.718 E(ANGL)=970.301 | | E(DIHE)=840.519 E(IMPR)=99.295 E(VDW )=950.783 E(ELEC)=-19932.667 | | E(HARM)=981.568 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=54.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11201.515 E(kin)=3539.716 temperature=199.280 | | Etotal =-14741.230 grad(E)=22.366 E(BOND)=1353.908 E(ANGL)=988.860 | | E(DIHE)=829.607 E(IMPR)=100.941 E(VDW )=996.631 E(ELEC)=-20011.508 | | E(HARM)=936.317 E(CDIH)=6.898 E(NCS )=0.000 E(NOE )=57.114 | | 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)=25.839 E(kin)=96.748 temperature=5.447 | | Etotal =100.029 grad(E)=0.870 E(BOND)=86.257 E(ANGL)=54.834 | | E(DIHE)=4.706 E(IMPR)=2.054 E(VDW )=28.962 E(ELEC)=58.513 | | E(HARM)=20.905 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=3.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11427.893 E(kin)=3432.267 temperature=193.231 | | Etotal =-14860.160 grad(E)=22.020 E(BOND)=1329.508 E(ANGL)=956.916 | | E(DIHE)=833.744 E(IMPR)=100.289 E(VDW )=984.606 E(ELEC)=-20055.517 | | E(HARM)=929.520 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=54.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=583.621 E(kin)=243.458 temperature=13.706 | | Etotal =428.620 grad(E)=1.500 E(BOND)=113.034 E(ANGL)=93.550 | | E(DIHE)=6.395 E(IMPR)=5.886 E(VDW )=55.801 E(ELEC)=115.959 | | E(HARM)=225.461 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=4.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11218.167 E(kin)=3635.220 temperature=204.657 | | Etotal =-14853.387 grad(E)=21.656 E(BOND)=1317.288 E(ANGL)=904.819 | | E(DIHE)=845.768 E(IMPR)=92.548 E(VDW )=985.531 E(ELEC)=-19941.539 | | E(HARM)=889.373 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=46.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11169.041 E(kin)=3568.258 temperature=200.887 | | Etotal =-14737.299 grad(E)=22.390 E(BOND)=1353.301 E(ANGL)=975.896 | | E(DIHE)=841.440 E(IMPR)=98.328 E(VDW )=985.528 E(ELEC)=-19994.423 | | E(HARM)=941.102 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=55.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.335 E(kin)=72.318 temperature=4.071 | | Etotal =76.642 grad(E)=0.578 E(BOND)=66.510 E(ANGL)=39.883 | | E(DIHE)=3.483 E(IMPR)=3.248 E(VDW )=12.016 E(ELEC)=51.320 | | E(HARM)=31.934 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11363.180 E(kin)=3466.265 temperature=195.145 | | Etotal =-14829.444 grad(E)=22.113 E(BOND)=1335.456 E(ANGL)=961.661 | | E(DIHE)=835.668 E(IMPR)=99.799 E(VDW )=984.836 E(ELEC)=-20040.243 | | E(HARM)=932.416 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=54.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=517.932 E(kin)=221.876 temperature=12.491 | | Etotal =376.942 grad(E)=1.340 E(BOND)=103.897 E(ANGL)=83.839 | | E(DIHE)=6.694 E(IMPR)=5.417 E(VDW )=48.699 E(ELEC)=106.973 | | E(HARM)=195.971 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=4.080 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81541 4.94733 25.51182 velocity [A/ps] : -0.03755 -0.03352 -0.02747 ang. mom. [amu A/ps] :-106726.58399 386.47793 52318.13196 kin. ener. [Kcal/mol] : 1.17087 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81541 4.94733 25.51182 velocity [A/ps] : -0.00396 0.01417 0.02355 ang. mom. [amu A/ps] : 43204.46595 2173.43469 -90866.39851 kin. ener. [Kcal/mol] : 0.27459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81541 4.94733 25.51182 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10369.982 E(kin)=5372.777 temperature=302.479 | | Etotal =-15742.760 grad(E)=21.243 E(BOND)=1317.288 E(ANGL)=904.819 | | E(DIHE)=845.768 E(IMPR)=92.548 E(VDW )=985.531 E(ELEC)=-19941.539 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=46.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7361.388 E(kin)=5156.356 temperature=290.294 | | Etotal =-12517.744 grad(E)=29.224 E(BOND)=2139.775 E(ANGL)=1394.927 | | E(DIHE)=835.857 E(IMPR)=115.613 E(VDW )=835.961 E(ELEC)=-19459.379 | | E(HARM)=1551.368 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=57.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8614.506 E(kin)=4836.446 temperature=272.284 | | Etotal =-13450.951 grad(E)=27.283 E(BOND)=1866.100 E(ANGL)=1275.244 | | E(DIHE)=842.531 E(IMPR)=104.585 E(VDW )=965.153 E(ELEC)=-19758.266 | | E(HARM)=1187.067 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=58.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=984.046 E(kin)=253.377 temperature=14.265 | | Etotal =855.491 grad(E)=1.834 E(BOND)=165.311 E(ANGL)=124.663 | | E(DIHE)=3.734 E(IMPR)=6.268 E(VDW )=86.259 E(ELEC)=203.262 | | E(HARM)=520.040 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7492.148 E(kin)=5330.688 temperature=300.109 | | Etotal =-12822.836 grad(E)=29.927 E(BOND)=2035.486 E(ANGL)=1437.205 | | E(DIHE)=829.857 E(IMPR)=108.972 E(VDW )=1086.589 E(ELEC)=-19730.426 | | E(HARM)=1334.113 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=64.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7398.130 E(kin)=5357.768 temperature=301.634 | | Etotal =-12755.898 grad(E)=28.987 E(BOND)=2031.595 E(ANGL)=1388.798 | | E(DIHE)=832.973 E(IMPR)=113.535 E(VDW )=935.982 E(ELEC)=-19512.665 | | E(HARM)=1383.408 E(CDIH)=9.766 E(NCS )=0.000 E(NOE )=60.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.977 E(kin)=120.615 temperature=6.790 | | Etotal =130.590 grad(E)=0.934 E(BOND)=95.261 E(ANGL)=77.895 | | E(DIHE)=1.600 E(IMPR)=5.531 E(VDW )=87.040 E(ELEC)=118.272 | | E(HARM)=51.701 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8006.318 E(kin)=5097.107 temperature=286.959 | | Etotal =-13103.425 grad(E)=28.135 E(BOND)=1948.848 E(ANGL)=1332.021 | | E(DIHE)=837.752 E(IMPR)=109.060 E(VDW )=950.567 E(ELEC)=-19635.465 | | E(HARM)=1285.238 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=59.393 | | 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 100 steps ----------------------- | E(kin)+E(total)=924.728 E(kin)=327.594 temperature=18.443 | | Etotal =703.729 grad(E)=1.686 E(BOND)=158.266 E(ANGL)=118.439 | | E(DIHE)=5.576 E(IMPR)=7.413 E(VDW )=87.869 E(ELEC)=206.717 | | E(HARM)=382.354 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7572.183 E(kin)=5391.680 temperature=303.543 | | Etotal =-12963.864 grad(E)=28.400 E(BOND)=1930.869 E(ANGL)=1377.414 | | E(DIHE)=840.340 E(IMPR)=108.541 E(VDW )=922.483 E(ELEC)=-19590.253 | | E(HARM)=1371.820 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=63.621 | | 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)=-7544.614 E(kin)=5340.952 temperature=300.687 | | Etotal =-12885.566 grad(E)=28.719 E(BOND)=2003.605 E(ANGL)=1387.082 | | E(DIHE)=835.618 E(IMPR)=107.934 E(VDW )=1014.786 E(ELEC)=-19653.403 | | E(HARM)=1350.204 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=58.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.686 E(kin)=104.798 temperature=5.900 | | Etotal =105.203 grad(E)=0.850 E(BOND)=80.014 E(ANGL)=67.001 | | E(DIHE)=5.405 E(IMPR)=1.405 E(VDW )=52.807 E(ELEC)=39.057 | | E(HARM)=16.878 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7852.417 E(kin)=5178.389 temperature=291.535 | | Etotal =-13030.805 grad(E)=28.330 E(BOND)=1967.100 E(ANGL)=1350.375 | | E(DIHE)=837.041 E(IMPR)=108.685 E(VDW )=971.974 E(ELEC)=-19641.445 | | E(HARM)=1306.893 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=59.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=785.922 E(kin)=297.355 temperature=16.741 | | Etotal =586.850 grad(E)=1.487 E(BOND)=139.640 E(ANGL)=107.341 | | E(DIHE)=5.610 E(IMPR)=6.130 E(VDW )=83.626 E(ELEC)=170.493 | | E(HARM)=313.841 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=4.128 | | 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 568754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7716.484 E(kin)=5441.018 temperature=306.320 | | Etotal =-13157.503 grad(E)=27.627 E(BOND)=1936.217 E(ANGL)=1273.506 | | E(DIHE)=857.644 E(IMPR)=111.683 E(VDW )=1014.841 E(ELEC)=-19701.485 | | E(HARM)=1282.704 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=55.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7631.158 E(kin)=5353.967 temperature=301.420 | | Etotal =-12985.125 grad(E)=28.584 E(BOND)=1989.838 E(ANGL)=1371.623 | | E(DIHE)=852.463 E(IMPR)=115.131 E(VDW )=976.083 E(ELEC)=-19710.664 | | E(HARM)=1349.448 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=61.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.900 E(kin)=74.987 temperature=4.222 | | Etotal =87.679 grad(E)=0.589 E(BOND)=74.465 E(ANGL)=51.121 | | E(DIHE)=5.792 E(IMPR)=4.633 E(VDW )=39.801 E(ELEC)=66.668 | | E(HARM)=43.402 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7797.102 E(kin)=5222.283 temperature=294.006 | | Etotal =-13019.385 grad(E)=28.393 E(BOND)=1972.785 E(ANGL)=1355.687 | | E(DIHE)=840.896 E(IMPR)=110.296 E(VDW )=973.001 E(ELEC)=-19658.749 | | E(HARM)=1317.532 E(CDIH)=9.560 E(NCS )=0.000 E(NOE )=59.607 | | 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 200 steps ----------------------- | E(kin)+E(total)=687.628 E(kin)=271.110 temperature=15.263 | | Etotal =510.498 grad(E)=1.326 E(BOND)=126.916 E(ANGL)=96.848 | | E(DIHE)=8.751 E(IMPR)=6.430 E(VDW )=75.128 E(ELEC)=154.306 | | E(HARM)=273.281 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81651 4.94934 25.51174 velocity [A/ps] : -0.00151 0.00737 0.01384 ang. mom. [amu A/ps] : -41796.98372 -90161.26068 278582.78176 kin. ener. [Kcal/mol] : 0.08838 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81651 4.94934 25.51174 velocity [A/ps] : 0.02084 -0.01942 0.00562 ang. mom. [amu A/ps] :-136364.06901-385363.81112 341864.24217 kin. ener. [Kcal/mol] : 0.30023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81651 4.94934 25.51174 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7355.503 E(kin)=7084.704 temperature=398.857 | | Etotal =-14440.207 grad(E)=27.147 E(BOND)=1936.217 E(ANGL)=1273.506 | | E(DIHE)=857.644 E(IMPR)=111.683 E(VDW )=1014.841 E(ELEC)=-19701.485 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=55.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3767.271 E(kin)=6907.052 temperature=388.856 | | Etotal =-10674.323 grad(E)=34.682 E(BOND)=2767.173 E(ANGL)=1864.114 | | E(DIHE)=839.343 E(IMPR)=141.981 E(VDW )=835.910 E(ELEC)=-19189.109 | | E(HARM)=1982.834 E(CDIH)=13.899 E(NCS )=0.000 E(NOE )=69.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5292.061 E(kin)=6517.187 temperature=366.907 | | Etotal =-11809.248 grad(E)=32.322 E(BOND)=2439.696 E(ANGL)=1695.684 | | E(DIHE)=851.123 E(IMPR)=128.792 E(VDW )=954.012 E(ELEC)=-19446.751 | | E(HARM)=1485.732 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=69.908 | | 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 50 steps ----------------------- | E(kin)+E(total)=1180.012 E(kin)=280.305 temperature=15.781 | | Etotal =1038.674 grad(E)=1.706 E(BOND)=178.194 E(ANGL)=153.066 | | E(DIHE)=5.796 E(IMPR)=11.564 E(VDW )=84.456 E(ELEC)=185.598 | | E(HARM)=657.232 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=7.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3941.441 E(kin)=7008.088 temperature=394.544 | | Etotal =-10949.530 grad(E)=34.861 E(BOND)=2700.830 E(ANGL)=1992.600 | | E(DIHE)=853.179 E(IMPR)=134.351 E(VDW )=1121.440 E(ELEC)=-19516.900 | | E(HARM)=1688.684 E(CDIH)=17.109 E(NCS )=0.000 E(NOE )=59.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3844.595 E(kin)=7137.707 temperature=401.841 | | Etotal =-10982.302 grad(E)=34.103 E(BOND)=2674.488 E(ANGL)=1841.179 | | E(DIHE)=847.114 E(IMPR)=138.781 E(VDW )=939.962 E(ELEC)=-19242.296 | | E(HARM)=1740.784 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=65.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.713 E(kin)=113.384 temperature=6.383 | | Etotal =128.931 grad(E)=0.777 E(BOND)=85.017 E(ANGL)=82.946 | | E(DIHE)=3.231 E(IMPR)=6.707 E(VDW )=80.626 E(ELEC)=105.233 | | E(HARM)=83.522 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4568.328 E(kin)=6827.447 temperature=384.374 | | Etotal =-11395.775 grad(E)=33.213 E(BOND)=2557.092 E(ANGL)=1768.432 | | E(DIHE)=849.119 E(IMPR)=133.787 E(VDW )=946.987 E(ELEC)=-19344.523 | | E(HARM)=1613.258 E(CDIH)=12.617 E(NCS )=0.000 E(NOE )=67.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1105.638 E(kin)=376.795 temperature=21.213 | | Etotal =847.758 grad(E)=1.597 E(BOND)=182.407 E(ANGL)=142.992 | | E(DIHE)=5.102 E(IMPR)=10.691 E(VDW )=82.862 E(ELEC)=182.239 | | E(HARM)=485.518 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=6.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3851.589 E(kin)=7061.132 temperature=397.530 | | Etotal =-10912.721 grad(E)=34.158 E(BOND)=2666.092 E(ANGL)=1898.208 | | E(DIHE)=842.849 E(IMPR)=136.160 E(VDW )=952.681 E(ELEC)=-19233.628 | | E(HARM)=1747.540 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=65.732 | | 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)=-3908.660 E(kin)=7090.274 temperature=399.171 | | Etotal =-10998.933 grad(E)=33.967 E(BOND)=2651.910 E(ANGL)=1834.372 | | E(DIHE)=843.303 E(IMPR)=127.256 E(VDW )=1010.506 E(ELEC)=-19257.721 | | E(HARM)=1708.188 E(CDIH)=14.028 E(NCS )=0.000 E(NOE )=69.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.946 E(kin)=93.421 temperature=5.259 | | Etotal =102.759 grad(E)=0.658 E(BOND)=82.658 E(ANGL)=74.137 | | E(DIHE)=2.484 E(IMPR)=5.181 E(VDW )=79.287 E(ELEC)=116.881 | | E(HARM)=25.851 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4348.439 E(kin)=6915.056 temperature=389.306 | | Etotal =-11263.494 grad(E)=33.464 E(BOND)=2588.698 E(ANGL)=1790.412 | | E(DIHE)=847.180 E(IMPR)=131.610 E(VDW )=968.160 E(ELEC)=-19315.589 | | E(HARM)=1644.901 E(CDIH)=13.088 E(NCS )=0.000 E(NOE )=68.047 | | 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 150 steps ----------------------- | E(kin)+E(total)=955.087 E(kin)=336.020 temperature=18.917 | | Etotal =719.476 grad(E)=1.404 E(BOND)=162.656 E(ANGL)=128.178 | | E(DIHE)=5.189 E(IMPR)=9.727 E(VDW )=87.003 E(ELEC)=168.430 | | E(HARM)=399.221 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=6.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3919.261 E(kin)=7332.047 temperature=412.782 | | Etotal =-11251.308 grad(E)=32.677 E(BOND)=2515.987 E(ANGL)=1761.108 | | E(DIHE)=855.068 E(IMPR)=129.023 E(VDW )=1048.483 E(ELEC)=-19281.576 | | E(HARM)=1633.935 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=70.261 | | 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)=-3897.269 E(kin)=7121.439 temperature=400.925 | | Etotal =-11018.709 grad(E)=33.845 E(BOND)=2636.390 E(ANGL)=1857.154 | | E(DIHE)=847.537 E(IMPR)=133.199 E(VDW )=946.212 E(ELEC)=-19229.402 | | E(HARM)=1709.352 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=68.513 | | 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)=40.531 E(kin)=99.197 temperature=5.585 | | Etotal =104.733 grad(E)=0.729 E(BOND)=75.000 E(ANGL)=66.607 | | E(DIHE)=2.534 E(IMPR)=4.816 E(VDW )=53.867 E(ELEC)=56.874 | | E(HARM)=46.428 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4235.646 E(kin)=6966.652 temperature=392.211 | | Etotal =-11202.298 grad(E)=33.559 E(BOND)=2600.621 E(ANGL)=1807.097 | | E(DIHE)=847.269 E(IMPR)=132.007 E(VDW )=962.673 E(ELEC)=-19294.042 | | E(HARM)=1661.014 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=68.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=850.130 E(kin)=308.429 temperature=17.364 | | Etotal =634.201 grad(E)=1.280 E(BOND)=147.226 E(ANGL)=119.442 | | E(DIHE)=4.672 E(IMPR)=8.789 E(VDW )=80.578 E(ELEC)=153.225 | | E(HARM)=347.636 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=5.688 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81826 4.95049 25.51541 velocity [A/ps] : -0.00825 0.02826 0.02175 ang. mom. [amu A/ps] : 48489.02724 62957.75949-186443.33594 kin. ener. [Kcal/mol] : 0.47708 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81826 4.95049 25.51541 velocity [A/ps] : -0.06769 -0.01998 0.02733 ang. mom. [amu A/ps] : 14228.54050-267594.65009 -60580.90576 kin. ener. [Kcal/mol] : 2.03932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81826 4.95049 25.51541 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4042.162 E(kin)=8843.081 temperature=497.851 | | Etotal =-12885.243 grad(E)=32.150 E(BOND)=2515.987 E(ANGL)=1761.108 | | E(DIHE)=855.068 E(IMPR)=129.023 E(VDW )=1048.483 E(ELEC)=-19281.576 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=70.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2.275 E(kin)=8687.867 temperature=489.113 | | Etotal =-8690.142 grad(E)=38.283 E(BOND)=3292.761 E(ANGL)=2286.141 | | E(DIHE)=860.938 E(IMPR)=148.613 E(VDW )=818.746 E(ELEC)=-18592.820 | | E(HARM)=2410.545 E(CDIH)=13.501 E(NCS )=0.000 E(NOE )=71.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1815.898 E(kin)=8216.208 temperature=462.559 | | Etotal =-10032.106 grad(E)=36.362 E(BOND)=3000.590 E(ANGL)=2070.941 | | E(DIHE)=856.449 E(IMPR)=127.623 E(VDW )=1003.487 E(ELEC)=-18979.345 | | E(HARM)=1800.782 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=74.425 | | 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)=1362.223 E(kin)=296.773 temperature=16.708 | | Etotal =1254.417 grad(E)=1.590 E(BOND)=202.320 E(ANGL)=156.681 | | E(DIHE)=3.372 E(IMPR)=8.722 E(VDW )=127.046 E(ELEC)=251.394 | | E(HARM)=822.510 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=2.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-194.164 E(kin)=8885.629 temperature=500.246 | | Etotal =-9079.793 grad(E)=38.700 E(BOND)=3246.394 E(ANGL)=2339.663 | | E(DIHE)=857.179 E(IMPR)=148.494 E(VDW )=1093.001 E(ELEC)=-18973.153 | | E(HARM)=2123.538 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=67.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-78.962 E(kin)=8920.958 temperature=502.235 | | Etotal =-8999.920 grad(E)=38.221 E(BOND)=3265.168 E(ANGL)=2271.804 | | E(DIHE)=860.104 E(IMPR)=141.355 E(VDW )=912.507 E(ELEC)=-18677.112 | | E(HARM)=2138.699 E(CDIH)=15.929 E(NCS )=0.000 E(NOE )=71.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.865 E(kin)=90.402 temperature=5.089 | | Etotal =133.777 grad(E)=0.502 E(BOND)=105.455 E(ANGL)=72.101 | | E(DIHE)=3.523 E(IMPR)=4.725 E(VDW )=93.072 E(ELEC)=150.128 | | E(HARM)=84.446 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-947.430 E(kin)=8568.583 temperature=482.397 | | Etotal =-9516.013 grad(E)=37.291 E(BOND)=3132.879 E(ANGL)=2171.372 | | E(DIHE)=858.277 E(IMPR)=134.489 E(VDW )=957.997 E(ELEC)=-18828.228 | | E(HARM)=1969.741 E(CDIH)=14.435 E(NCS )=0.000 E(NOE )=73.025 | | 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)=1298.903 E(kin)=415.080 temperature=23.368 | | Etotal =1030.573 grad(E)=1.501 E(BOND)=208.632 E(ANGL)=157.988 | | E(DIHE)=3.902 E(IMPR)=9.816 E(VDW )=120.295 E(ELEC)=256.329 | | E(HARM)=608.584 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=5.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-252.891 E(kin)=8815.579 temperature=496.303 | | Etotal =-9068.471 grad(E)=38.078 E(BOND)=3177.561 E(ANGL)=2281.478 | | E(DIHE)=845.493 E(IMPR)=144.142 E(VDW )=925.194 E(ELEC)=-18650.061 | | E(HARM)=2101.288 E(CDIH)=16.831 E(NCS )=0.000 E(NOE )=89.602 | | 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)=-287.514 E(kin)=8886.793 temperature=500.312 | | Etotal =-9174.307 grad(E)=37.998 E(BOND)=3231.055 E(ANGL)=2232.329 | | E(DIHE)=852.123 E(IMPR)=140.056 E(VDW )=1031.013 E(ELEC)=-18836.883 | | E(HARM)=2079.575 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=81.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.114 E(kin)=83.710 temperature=4.713 | | Etotal =85.507 grad(E)=0.508 E(BOND)=63.621 E(ANGL)=67.045 | | E(DIHE)=5.368 E(IMPR)=8.004 E(VDW )=52.233 E(ELEC)=97.645 | | E(HARM)=13.624 E(CDIH)=2.212 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-727.458 E(kin)=8674.653 temperature=488.369 | | Etotal =-9402.111 grad(E)=37.527 E(BOND)=3165.605 E(ANGL)=2191.691 | | E(DIHE)=856.225 E(IMPR)=136.345 E(VDW )=982.336 E(ELEC)=-18831.113 | | E(HARM)=2006.352 E(CDIH)=14.627 E(NCS )=0.000 E(NOE )=75.822 | | 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 150 steps ----------------------- | E(kin)+E(total)=1105.441 E(kin)=373.763 temperature=21.042 | | Etotal =858.160 grad(E)=1.304 E(BOND)=180.304 E(ANGL)=137.711 | | E(DIHE)=5.308 E(IMPR)=9.616 E(VDW )=108.358 E(ELEC)=216.790 | | E(HARM)=499.659 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=7.650 | | 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 570110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-270.802 E(kin)=9073.092 temperature=510.800 | | Etotal =-9343.894 grad(E)=36.998 E(BOND)=3061.238 E(ANGL)=2159.719 | | E(DIHE)=869.463 E(IMPR)=132.536 E(VDW )=1055.012 E(ELEC)=-18686.730 | | E(HARM)=1979.094 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=73.282 | | 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)=-240.687 E(kin)=8889.167 temperature=500.446 | | Etotal =-9129.854 grad(E)=38.033 E(BOND)=3214.445 E(ANGL)=2242.176 | | E(DIHE)=860.388 E(IMPR)=137.697 E(VDW )=928.254 E(ELEC)=-18694.630 | | E(HARM)=2092.091 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=76.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.444 E(kin)=85.141 temperature=4.793 | | Etotal =89.068 grad(E)=0.584 E(BOND)=90.466 E(ANGL)=66.888 | | E(DIHE)=7.800 E(IMPR)=2.825 E(VDW )=57.060 E(ELEC)=57.985 | | E(HARM)=58.173 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-605.765 E(kin)=8728.282 temperature=491.388 | | Etotal =-9334.047 grad(E)=37.654 E(BOND)=3177.815 E(ANGL)=2204.313 | | E(DIHE)=857.266 E(IMPR)=136.683 E(VDW )=968.815 E(ELEC)=-18796.992 | | E(HARM)=2027.787 E(CDIH)=14.303 E(NCS )=0.000 E(NOE )=75.965 | | 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 200 steps ----------------------- | E(kin)+E(total)=980.323 E(kin)=339.432 temperature=19.109 | | Etotal =753.797 grad(E)=1.187 E(BOND)=163.937 E(ANGL)=125.776 | | E(DIHE)=6.292 E(IMPR)=8.467 E(VDW )=100.839 E(ELEC)=198.952 | | E(HARM)=435.280 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=7.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.02330 -0.04443 -0.02201 ang. mom. [amu A/ps] : 12852.07396 121229.91096 -8899.58592 kin. ener. [Kcal/mol] : 1.06869 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.02827 -0.00527 -0.00577 ang. mom. [amu A/ps] : 72345.90374 48957.20206-178137.08754 kin. ener. [Kcal/mol] : 0.30633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/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 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 570176 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)=-614.020 E(kin)=8970.041 temperature=504.999 | | Etotal =-9584.061 grad(E)=36.469 E(BOND)=3061.238 E(ANGL)=2159.719 | | E(DIHE)=2608.390 E(IMPR)=132.536 E(VDW )=1055.012 E(ELEC)=-18686.730 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=73.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-532.705 E(kin)=9071.333 temperature=510.701 | | Etotal =-9604.039 grad(E)=36.311 E(BOND)=2909.854 E(ANGL)=2338.842 | | E(DIHE)=2154.844 E(IMPR)=178.445 E(VDW )=674.526 E(ELEC)=-17969.663 | | E(HARM)=0.000 E(CDIH)=15.855 E(NCS )=0.000 E(NOE )=93.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-536.921 E(kin)=8873.175 temperature=499.545 | | Etotal =-9410.096 grad(E)=36.672 E(BOND)=3035.983 E(ANGL)=2334.510 | | E(DIHE)=2338.822 E(IMPR)=159.279 E(VDW )=981.048 E(ELEC)=-18359.874 | | E(HARM)=0.000 E(CDIH)=18.780 E(NCS )=0.000 E(NOE )=81.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.122 E(kin)=86.999 temperature=4.898 | | Etotal =109.012 grad(E)=0.366 E(BOND)=70.324 E(ANGL)=74.009 | | E(DIHE)=125.500 E(IMPR)=12.027 E(VDW )=158.440 E(ELEC)=247.673 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=9.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1046.761 E(kin)=8839.307 temperature=497.638 | | Etotal =-9886.068 grad(E)=36.829 E(BOND)=2962.798 E(ANGL)=2500.554 | | E(DIHE)=2021.248 E(IMPR)=204.818 E(VDW )=516.323 E(ELEC)=-18210.410 | | E(HARM)=0.000 E(CDIH)=15.740 E(NCS )=0.000 E(NOE )=102.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-857.576 E(kin)=8943.590 temperature=503.509 | | Etotal =-9801.166 grad(E)=36.332 E(BOND)=2961.020 E(ANGL)=2405.916 | | E(DIHE)=2045.899 E(IMPR)=179.436 E(VDW )=577.461 E(ELEC)=-18098.670 | | E(HARM)=0.000 E(CDIH)=19.931 E(NCS )=0.000 E(NOE )=107.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.606 E(kin)=83.628 temperature=4.708 | | Etotal =142.651 grad(E)=0.470 E(BOND)=71.579 E(ANGL)=62.808 | | E(DIHE)=28.453 E(IMPR)=8.971 E(VDW )=34.860 E(ELEC)=93.663 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=7.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-697.248 E(kin)=8908.382 temperature=501.527 | | Etotal =-9605.631 grad(E)=36.502 E(BOND)=2998.502 E(ANGL)=2370.213 | | E(DIHE)=2192.361 E(IMPR)=169.357 E(VDW )=779.254 E(ELEC)=-18229.272 | | E(HARM)=0.000 E(CDIH)=19.356 E(NCS )=0.000 E(NOE )=94.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.784 E(kin)=92.308 temperature=5.197 | | Etotal =233.132 grad(E)=0.454 E(BOND)=80.245 E(ANGL)=77.368 | | E(DIHE)=172.426 E(IMPR)=14.634 E(VDW )=232.120 E(ELEC)=228.285 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=15.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1091.973 E(kin)=8903.954 temperature=501.278 | | Etotal =-9995.926 grad(E)=36.731 E(BOND)=2810.246 E(ANGL)=2621.031 | | E(DIHE)=2012.772 E(IMPR)=193.984 E(VDW )=688.454 E(ELEC)=-18444.100 | | E(HARM)=0.000 E(CDIH)=17.638 E(NCS )=0.000 E(NOE )=104.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1091.524 E(kin)=8888.128 temperature=500.387 | | Etotal =-9979.652 grad(E)=36.103 E(BOND)=2928.687 E(ANGL)=2440.599 | | E(DIHE)=2036.218 E(IMPR)=196.700 E(VDW )=630.668 E(ELEC)=-18329.398 | | E(HARM)=0.000 E(CDIH)=20.499 E(NCS )=0.000 E(NOE )=96.375 | | 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)=22.861 E(kin)=77.370 temperature=4.356 | | Etotal =82.325 grad(E)=0.538 E(BOND)=68.313 E(ANGL)=65.426 | | E(DIHE)=15.203 E(IMPR)=8.475 E(VDW )=62.893 E(ELEC)=106.700 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=6.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-828.674 E(kin)=8901.631 temperature=501.147 | | Etotal =-9730.304 grad(E)=36.369 E(BOND)=2975.230 E(ANGL)=2393.675 | | E(DIHE)=2140.313 E(IMPR)=178.472 E(VDW )=729.726 E(ELEC)=-18262.647 | | E(HARM)=0.000 E(CDIH)=19.737 E(NCS )=0.000 E(NOE )=95.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=247.109 E(kin)=88.131 temperature=4.962 | | Etotal =263.780 grad(E)=0.519 E(BOND)=83.256 E(ANGL)=80.736 | | E(DIHE)=159.109 E(IMPR)=18.244 E(VDW )=205.291 E(ELEC)=201.905 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=13.258 | | 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 577755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1496.724 E(kin)=8865.177 temperature=499.095 | | Etotal =-10361.900 grad(E)=35.679 E(BOND)=2791.621 E(ANGL)=2524.462 | | E(DIHE)=1960.424 E(IMPR)=191.270 E(VDW )=686.759 E(ELEC)=-18636.365 | | E(HARM)=0.000 E(CDIH)=23.357 E(NCS )=0.000 E(NOE )=96.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1315.574 E(kin)=8929.135 temperature=502.696 | | Etotal =-10244.708 grad(E)=35.858 E(BOND)=2896.919 E(ANGL)=2436.480 | | E(DIHE)=1969.258 E(IMPR)=197.609 E(VDW )=668.418 E(ELEC)=-18533.402 | | E(HARM)=0.000 E(CDIH)=20.626 E(NCS )=0.000 E(NOE )=99.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.097 E(kin)=74.387 temperature=4.188 | | Etotal =138.040 grad(E)=0.452 E(BOND)=75.134 E(ANGL)=58.628 | | E(DIHE)=18.563 E(IMPR)=4.399 E(VDW )=13.559 E(ELEC)=75.025 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=4.712 | | 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)=-950.399 E(kin)=8908.507 temperature=501.534 | | Etotal =-9858.905 grad(E)=36.241 E(BOND)=2955.652 E(ANGL)=2404.376 | | E(DIHE)=2097.549 E(IMPR)=183.256 E(VDW )=714.399 E(ELEC)=-18330.336 | | E(HARM)=0.000 E(CDIH)=19.959 E(NCS )=0.000 E(NOE )=96.239 | | 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 200 steps ----------------------- | E(kin)+E(total)=306.653 E(kin)=85.735 temperature=4.827 | | Etotal =326.440 grad(E)=0.550 E(BOND)=88.090 E(ANGL)=78.048 | | E(DIHE)=156.713 E(IMPR)=17.976 E(VDW )=179.886 E(ELEC)=213.838 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=11.861 | | 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 583364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1699.211 E(kin)=8853.049 temperature=498.412 | | Etotal =-10552.261 grad(E)=35.534 E(BOND)=2794.123 E(ANGL)=2450.724 | | E(DIHE)=1973.456 E(IMPR)=207.594 E(VDW )=735.979 E(ELEC)=-18853.685 | | E(HARM)=0.000 E(CDIH)=33.095 E(NCS )=0.000 E(NOE )=106.453 | | 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)=-1604.282 E(kin)=8904.934 temperature=501.333 | | Etotal =-10509.216 grad(E)=35.582 E(BOND)=2859.984 E(ANGL)=2417.494 | | E(DIHE)=1958.905 E(IMPR)=204.044 E(VDW )=754.113 E(ELEC)=-18833.224 | | E(HARM)=0.000 E(CDIH)=21.580 E(NCS )=0.000 E(NOE )=107.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.049 E(kin)=60.614 temperature=3.412 | | Etotal =82.972 grad(E)=0.308 E(BOND)=60.262 E(ANGL)=48.840 | | E(DIHE)=13.565 E(IMPR)=5.465 E(VDW )=29.739 E(ELEC)=76.583 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=5.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1081.175 E(kin)=8907.792 temperature=501.494 | | Etotal =-9988.968 grad(E)=36.109 E(BOND)=2936.519 E(ANGL)=2407.000 | | E(DIHE)=2069.820 E(IMPR)=187.414 E(VDW )=722.341 E(ELEC)=-18430.914 | | E(HARM)=0.000 E(CDIH)=20.283 E(NCS )=0.000 E(NOE )=98.569 | | 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 250 steps ----------------------- | E(kin)+E(total)=380.078 E(kin)=81.347 temperature=4.580 | | Etotal =392.800 grad(E)=0.574 E(BOND)=91.644 E(ANGL)=73.334 | | E(DIHE)=150.863 E(IMPR)=18.266 E(VDW )=162.224 E(ELEC)=279.674 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=11.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1827.449 E(kin)=8941.001 temperature=503.364 | | Etotal =-10768.450 grad(E)=35.038 E(BOND)=2818.307 E(ANGL)=2375.145 | | E(DIHE)=1945.721 E(IMPR)=215.945 E(VDW )=763.600 E(ELEC)=-19006.162 | | E(HARM)=0.000 E(CDIH)=17.560 E(NCS )=0.000 E(NOE )=101.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1752.319 E(kin)=8899.269 temperature=501.014 | | Etotal =-10651.588 grad(E)=35.376 E(BOND)=2836.811 E(ANGL)=2461.207 | | E(DIHE)=1942.025 E(IMPR)=222.536 E(VDW )=750.587 E(ELEC)=-18984.947 | | E(HARM)=0.000 E(CDIH)=21.452 E(NCS )=0.000 E(NOE )=98.742 | | 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)=40.153 E(kin)=56.314 temperature=3.170 | | Etotal =67.561 grad(E)=0.194 E(BOND)=65.693 E(ANGL)=37.704 | | E(DIHE)=15.008 E(IMPR)=11.615 E(VDW )=44.778 E(ELEC)=74.535 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=6.704 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1193.032 E(kin)=8906.372 temperature=501.414 | | Etotal =-10099.404 grad(E)=35.987 E(BOND)=2919.901 E(ANGL)=2416.034 | | E(DIHE)=2048.521 E(IMPR)=193.267 E(VDW )=727.049 E(ELEC)=-18523.253 | | E(HARM)=0.000 E(CDIH)=20.478 E(NCS )=0.000 E(NOE )=98.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=428.033 E(kin)=77.801 temperature=4.380 | | Etotal =436.256 grad(E)=0.597 E(BOND)=95.388 E(ANGL)=71.600 | | E(DIHE)=145.850 E(IMPR)=21.722 E(VDW )=149.584 E(ELEC)=329.757 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=11.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1790.709 E(kin)=8881.977 temperature=500.041 | | Etotal =-10672.686 grad(E)=35.015 E(BOND)=2811.093 E(ANGL)=2419.335 | | E(DIHE)=1954.640 E(IMPR)=212.516 E(VDW )=697.814 E(ELEC)=-18908.416 | | E(HARM)=0.000 E(CDIH)=24.875 E(NCS )=0.000 E(NOE )=115.456 | | 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)=-1784.078 E(kin)=8874.332 temperature=499.610 | | Etotal =-10658.410 grad(E)=35.304 E(BOND)=2834.382 E(ANGL)=2414.970 | | E(DIHE)=1949.219 E(IMPR)=210.516 E(VDW )=796.621 E(ELEC)=-19004.642 | | E(HARM)=0.000 E(CDIH)=23.959 E(NCS )=0.000 E(NOE )=116.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.768 E(kin)=57.214 temperature=3.221 | | Etotal =70.710 grad(E)=0.239 E(BOND)=55.432 E(ANGL)=34.982 | | E(DIHE)=8.241 E(IMPR)=9.369 E(VDW )=48.434 E(ELEC)=75.995 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=11.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1277.468 E(kin)=8901.795 temperature=501.156 | | Etotal =-10179.262 grad(E)=35.889 E(BOND)=2907.684 E(ANGL)=2415.882 | | E(DIHE)=2034.335 E(IMPR)=195.731 E(VDW )=736.988 E(ELEC)=-18592.022 | | E(HARM)=0.000 E(CDIH)=20.975 E(NCS )=0.000 E(NOE )=101.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=447.434 E(kin)=76.037 temperature=4.281 | | Etotal =449.565 grad(E)=0.609 E(BOND)=95.569 E(ANGL)=67.596 | | E(DIHE)=139.465 E(IMPR)=21.293 E(VDW )=141.798 E(ELEC)=349.866 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=12.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1919.867 E(kin)=9016.523 temperature=507.615 | | Etotal =-10936.390 grad(E)=34.796 E(BOND)=2810.613 E(ANGL)=2240.231 | | E(DIHE)=1963.227 E(IMPR)=196.317 E(VDW )=690.782 E(ELEC)=-18972.555 | | E(HARM)=0.000 E(CDIH)=22.858 E(NCS )=0.000 E(NOE )=112.135 | | 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)=-1830.093 E(kin)=8900.829 temperature=501.102 | | Etotal =-10730.921 grad(E)=35.301 E(BOND)=2830.797 E(ANGL)=2438.890 | | E(DIHE)=1953.023 E(IMPR)=206.806 E(VDW )=667.960 E(ELEC)=-18964.698 | | E(HARM)=0.000 E(CDIH)=19.021 E(NCS )=0.000 E(NOE )=117.281 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.877 E(kin)=53.240 temperature=2.997 | | Etotal =73.830 grad(E)=0.265 E(BOND)=49.564 E(ANGL)=63.266 | | E(DIHE)=8.707 E(IMPR)=6.291 E(VDW )=30.552 E(ELEC)=68.115 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1346.546 E(kin)=8901.674 temperature=501.150 | | Etotal =-10248.220 grad(E)=35.816 E(BOND)=2898.073 E(ANGL)=2418.758 | | E(DIHE)=2024.171 E(IMPR)=197.116 E(VDW )=728.359 E(ELEC)=-18638.607 | | E(HARM)=0.000 E(CDIH)=20.731 E(NCS )=0.000 E(NOE )=103.179 | | 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 400 steps ----------------------- | E(kin)+E(total)=456.964 E(kin)=73.575 temperature=4.142 | | Etotal =459.143 grad(E)=0.609 E(BOND)=94.580 E(ANGL)=67.500 | | E(DIHE)=133.236 E(IMPR)=20.374 E(VDW )=135.023 E(ELEC)=350.537 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=13.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2034.344 E(kin)=8902.350 temperature=501.188 | | Etotal =-10936.694 grad(E)=35.213 E(BOND)=2869.106 E(ANGL)=2266.939 | | E(DIHE)=1972.911 E(IMPR)=199.730 E(VDW )=641.388 E(ELEC)=-18997.532 | | E(HARM)=0.000 E(CDIH)=26.848 E(NCS )=0.000 E(NOE )=83.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1975.355 E(kin)=8894.207 temperature=500.729 | | Etotal =-10869.562 grad(E)=35.174 E(BOND)=2805.371 E(ANGL)=2391.118 | | E(DIHE)=1952.517 E(IMPR)=196.240 E(VDW )=648.223 E(ELEC)=-18983.475 | | E(HARM)=0.000 E(CDIH)=20.335 E(NCS )=0.000 E(NOE )=100.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.830 E(kin)=77.673 temperature=4.373 | | Etotal =82.587 grad(E)=0.445 E(BOND)=54.090 E(ANGL)=64.331 | | E(DIHE)=12.871 E(IMPR)=4.646 E(VDW )=17.806 E(ELEC)=44.736 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=6.777 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1416.413 E(kin)=8900.844 temperature=501.103 | | Etotal =-10317.258 grad(E)=35.745 E(BOND)=2887.773 E(ANGL)=2415.687 | | E(DIHE)=2016.210 E(IMPR)=197.018 E(VDW )=719.455 E(ELEC)=-18676.926 | | E(HARM)=0.000 E(CDIH)=20.687 E(NCS )=0.000 E(NOE )=102.838 | | 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 450 steps ----------------------- | E(kin)+E(total)=474.108 E(kin)=74.079 temperature=4.171 | | Etotal =475.685 grad(E)=0.626 E(BOND)=95.527 E(ANGL)=67.715 | | E(DIHE)=127.690 E(IMPR)=19.273 E(VDW )=129.904 E(ELEC)=348.127 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=12.718 | | 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 619079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2133.223 E(kin)=8896.898 temperature=500.881 | | Etotal =-11030.120 grad(E)=34.675 E(BOND)=2820.133 E(ANGL)=2355.874 | | E(DIHE)=1922.710 E(IMPR)=212.917 E(VDW )=674.094 E(ELEC)=-19125.400 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=97.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2051.295 E(kin)=8892.043 temperature=500.607 | | Etotal =-10943.338 grad(E)=35.072 E(BOND)=2800.261 E(ANGL)=2365.931 | | E(DIHE)=1936.897 E(IMPR)=211.468 E(VDW )=706.751 E(ELEC)=-19083.929 | | E(HARM)=0.000 E(CDIH)=22.912 E(NCS )=0.000 E(NOE )=96.371 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.876 E(kin)=49.513 temperature=2.787 | | Etotal =73.591 grad(E)=0.275 E(BOND)=50.918 E(ANGL)=49.696 | | E(DIHE)=13.445 E(IMPR)=9.243 E(VDW )=23.202 E(ELEC)=38.535 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=8.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1479.902 E(kin)=8899.964 temperature=501.053 | | Etotal =-10379.866 grad(E)=35.677 E(BOND)=2879.022 E(ANGL)=2410.712 | | E(DIHE)=2008.278 E(IMPR)=198.463 E(VDW )=718.185 E(ELEC)=-18717.626 | | E(HARM)=0.000 E(CDIH)=20.909 E(NCS )=0.000 E(NOE )=102.191 | | 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 500 steps ----------------------- | E(kin)+E(total)=488.709 E(kin)=72.049 temperature=4.056 | | Etotal =489.355 grad(E)=0.634 E(BOND)=95.715 E(ANGL)=67.798 | | E(DIHE)=123.526 E(IMPR)=19.017 E(VDW )=123.515 E(ELEC)=352.321 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=12.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2079.703 E(kin)=8867.979 temperature=499.253 | | Etotal =-10947.682 grad(E)=35.259 E(BOND)=2859.691 E(ANGL)=2465.849 | | E(DIHE)=1906.895 E(IMPR)=202.085 E(VDW )=580.569 E(ELEC)=-19085.107 | | E(HARM)=0.000 E(CDIH)=28.933 E(NCS )=0.000 E(NOE )=93.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2152.144 E(kin)=8875.894 temperature=499.698 | | Etotal =-11028.039 grad(E)=34.958 E(BOND)=2787.426 E(ANGL)=2390.547 | | E(DIHE)=1922.675 E(IMPR)=200.843 E(VDW )=607.026 E(ELEC)=-19057.591 | | E(HARM)=0.000 E(CDIH)=19.746 E(NCS )=0.000 E(NOE )=101.289 | | 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)=34.829 E(kin)=49.163 temperature=2.768 | | Etotal =62.192 grad(E)=0.259 E(BOND)=57.999 E(ANGL)=48.965 | | E(DIHE)=7.445 E(IMPR)=4.259 E(VDW )=39.074 E(ELEC)=44.832 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=8.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1541.015 E(kin)=8897.776 temperature=500.930 | | Etotal =-10438.791 grad(E)=35.612 E(BOND)=2870.695 E(ANGL)=2408.878 | | E(DIHE)=2000.496 E(IMPR)=198.680 E(VDW )=708.079 E(ELEC)=-18748.532 | | E(HARM)=0.000 E(CDIH)=20.804 E(NCS )=0.000 E(NOE )=102.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=504.561 E(kin)=70.617 temperature=3.976 | | Etotal =502.764 grad(E)=0.643 E(BOND)=96.580 E(ANGL)=66.560 | | E(DIHE)=120.341 E(IMPR)=18.190 E(VDW )=122.593 E(ELEC)=350.114 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=12.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2298.332 E(kin)=8858.660 temperature=498.728 | | Etotal =-11156.992 grad(E)=35.022 E(BOND)=2814.954 E(ANGL)=2396.071 | | E(DIHE)=1940.715 E(IMPR)=198.173 E(VDW )=625.930 E(ELEC)=-19255.605 | | E(HARM)=0.000 E(CDIH)=28.752 E(NCS )=0.000 E(NOE )=94.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.616 E(kin)=8908.086 temperature=501.511 | | Etotal =-11134.702 grad(E)=34.839 E(BOND)=2775.765 E(ANGL)=2397.663 | | E(DIHE)=1914.304 E(IMPR)=201.046 E(VDW )=599.781 E(ELEC)=-19136.397 | | E(HARM)=0.000 E(CDIH)=21.631 E(NCS )=0.000 E(NOE )=91.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.302 E(kin)=40.938 temperature=2.305 | | Etotal =59.431 grad(E)=0.230 E(BOND)=46.420 E(ANGL)=36.196 | | E(DIHE)=17.722 E(IMPR)=5.365 E(VDW )=17.490 E(ELEC)=57.591 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=7.678 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1598.148 E(kin)=8898.635 temperature=500.979 | | Etotal =-10496.783 grad(E)=35.547 E(BOND)=2862.784 E(ANGL)=2407.944 | | E(DIHE)=1993.314 E(IMPR)=198.877 E(VDW )=699.055 E(ELEC)=-18780.854 | | E(HARM)=0.000 E(CDIH)=20.873 E(NCS )=0.000 E(NOE )=101.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=519.248 E(kin)=68.695 temperature=3.867 | | Etotal =518.648 grad(E)=0.655 E(BOND)=97.048 E(ANGL)=64.652 | | E(DIHE)=117.766 E(IMPR)=17.496 E(VDW )=121.235 E(ELEC)=352.326 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=12.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2391.220 E(kin)=8967.231 temperature=504.840 | | Etotal =-11358.451 grad(E)=34.438 E(BOND)=2764.142 E(ANGL)=2401.771 | | E(DIHE)=1929.289 E(IMPR)=208.464 E(VDW )=625.705 E(ELEC)=-19391.039 | | E(HARM)=0.000 E(CDIH)=15.888 E(NCS )=0.000 E(NOE )=87.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.914 E(kin)=8894.152 temperature=500.726 | | Etotal =-11219.066 grad(E)=34.775 E(BOND)=2760.696 E(ANGL)=2400.404 | | E(DIHE)=1924.638 E(IMPR)=207.612 E(VDW )=617.795 E(ELEC)=-19244.791 | | E(HARM)=0.000 E(CDIH)=19.439 E(NCS )=0.000 E(NOE )=95.141 | | 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)=18.558 E(kin)=45.914 temperature=2.585 | | Etotal =53.391 grad(E)=0.236 E(BOND)=52.228 E(ANGL)=38.431 | | E(DIHE)=10.511 E(IMPR)=8.287 E(VDW )=26.213 E(ELEC)=55.896 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=7.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1654.053 E(kin)=8898.290 temperature=500.959 | | Etotal =-10552.343 grad(E)=35.488 E(BOND)=2854.931 E(ANGL)=2407.364 | | E(DIHE)=1988.031 E(IMPR)=199.549 E(VDW )=692.804 E(ELEC)=-18816.541 | | E(HARM)=0.000 E(CDIH)=20.762 E(NCS )=0.000 E(NOE )=100.757 | | 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 650 steps ----------------------- | E(kin)+E(total)=535.172 E(kin)=67.228 temperature=3.785 | | Etotal =534.384 grad(E)=0.666 E(BOND)=98.202 E(ANGL)=63.055 | | E(DIHE)=114.654 E(IMPR)=17.125 E(VDW )=118.698 E(ELEC)=360.705 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=12.056 | | 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 655374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2431.724 E(kin)=8901.607 temperature=501.146 | | Etotal =-11333.331 grad(E)=34.324 E(BOND)=2713.539 E(ANGL)=2385.020 | | E(DIHE)=1891.951 E(IMPR)=208.851 E(VDW )=647.610 E(ELEC)=-19310.196 | | E(HARM)=0.000 E(CDIH)=16.987 E(NCS )=0.000 E(NOE )=112.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2401.267 E(kin)=8884.146 temperature=500.163 | | Etotal =-11285.413 grad(E)=34.711 E(BOND)=2754.980 E(ANGL)=2392.853 | | E(DIHE)=1912.204 E(IMPR)=205.413 E(VDW )=613.138 E(ELEC)=-19280.879 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=99.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.080 E(kin)=49.541 temperature=2.789 | | Etotal =57.790 grad(E)=0.326 E(BOND)=50.261 E(ANGL)=30.259 | | E(DIHE)=11.061 E(IMPR)=5.610 E(VDW )=44.528 E(ELEC)=73.535 | | E(HARM)=0.000 E(CDIH)=4.581 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1707.425 E(kin)=8897.280 temperature=500.902 | | Etotal =-10604.706 grad(E)=35.433 E(BOND)=2847.792 E(ANGL)=2406.327 | | E(DIHE)=1982.615 E(IMPR)=199.968 E(VDW )=687.113 E(ELEC)=-18849.708 | | E(HARM)=0.000 E(CDIH)=20.542 E(NCS )=0.000 E(NOE )=100.646 | | 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 700 steps ----------------------- | E(kin)+E(total)=550.498 E(kin)=66.222 temperature=3.728 | | Etotal =548.681 grad(E)=0.677 E(BOND)=98.984 E(ANGL)=61.411 | | E(DIHE)=112.235 E(IMPR)=16.639 E(VDW )=116.813 E(ELEC)=368.105 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=11.754 | | 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 663198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2376.341 E(kin)=8812.434 temperature=496.126 | | Etotal =-11188.775 grad(E)=34.957 E(BOND)=2830.004 E(ANGL)=2457.787 | | E(DIHE)=1905.960 E(IMPR)=213.528 E(VDW )=593.115 E(ELEC)=-19317.368 | | E(HARM)=0.000 E(CDIH)=21.410 E(NCS )=0.000 E(NOE )=106.789 | | 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)=-2383.799 E(kin)=8874.218 temperature=499.604 | | Etotal =-11258.017 grad(E)=34.722 E(BOND)=2752.782 E(ANGL)=2408.464 | | E(DIHE)=1898.987 E(IMPR)=207.933 E(VDW )=566.312 E(ELEC)=-19213.371 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=102.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.580 E(kin)=40.931 temperature=2.304 | | Etotal =39.381 grad(E)=0.218 E(BOND)=46.120 E(ANGL)=45.952 | | E(DIHE)=6.417 E(IMPR)=5.237 E(VDW )=38.139 E(ELEC)=66.567 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=17.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1752.517 E(kin)=8895.743 temperature=500.816 | | Etotal =-10648.260 grad(E)=35.385 E(BOND)=2841.458 E(ANGL)=2406.470 | | E(DIHE)=1977.039 E(IMPR)=200.499 E(VDW )=679.060 E(ELEC)=-18873.953 | | E(HARM)=0.000 E(CDIH)=20.425 E(NCS )=0.000 E(NOE )=100.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=557.965 E(kin)=65.098 temperature=3.665 | | Etotal =554.654 grad(E)=0.680 E(BOND)=99.238 E(ANGL)=60.506 | | E(DIHE)=110.430 E(IMPR)=16.254 E(VDW )=117.220 E(ELEC)=367.413 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=12.270 | | 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 672195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2422.316 E(kin)=8870.853 temperature=499.414 | | Etotal =-11293.170 grad(E)=34.750 E(BOND)=2752.192 E(ANGL)=2445.862 | | E(DIHE)=1916.031 E(IMPR)=211.136 E(VDW )=515.285 E(ELEC)=-19237.896 | | E(HARM)=0.000 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=87.765 | | 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)=-2367.503 E(kin)=8887.759 temperature=500.366 | | Etotal =-11255.262 grad(E)=34.734 E(BOND)=2757.704 E(ANGL)=2417.981 | | E(DIHE)=1916.264 E(IMPR)=215.190 E(VDW )=539.553 E(ELEC)=-19224.303 | | E(HARM)=0.000 E(CDIH)=17.292 E(NCS )=0.000 E(NOE )=105.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.223 E(kin)=45.753 temperature=2.576 | | Etotal =53.223 grad(E)=0.256 E(BOND)=53.544 E(ANGL)=34.991 | | E(DIHE)=9.194 E(IMPR)=4.728 E(VDW )=39.414 E(ELEC)=54.717 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=10.871 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1790.954 E(kin)=8895.244 temperature=500.788 | | Etotal =-10686.197 grad(E)=35.344 E(BOND)=2836.223 E(ANGL)=2407.189 | | E(DIHE)=1973.241 E(IMPR)=201.417 E(VDW )=670.341 E(ELEC)=-18895.849 | | E(HARM)=0.000 E(CDIH)=20.229 E(NCS )=0.000 E(NOE )=101.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=560.417 E(kin)=64.089 temperature=3.608 | | Etotal =556.938 grad(E)=0.680 E(BOND)=99.110 E(ANGL)=59.300 | | E(DIHE)=107.955 E(IMPR)=16.177 E(VDW )=118.825 E(ELEC)=365.971 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=12.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2515.498 E(kin)=8973.951 temperature=505.219 | | Etotal =-11489.449 grad(E)=34.359 E(BOND)=2712.777 E(ANGL)=2424.991 | | E(DIHE)=1881.629 E(IMPR)=204.468 E(VDW )=546.730 E(ELEC)=-19395.157 | | E(HARM)=0.000 E(CDIH)=25.135 E(NCS )=0.000 E(NOE )=109.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2443.472 E(kin)=8895.309 temperature=500.791 | | Etotal =-11338.781 grad(E)=34.681 E(BOND)=2754.110 E(ANGL)=2405.983 | | E(DIHE)=1898.836 E(IMPR)=202.813 E(VDW )=597.806 E(ELEC)=-19323.591 | | E(HARM)=0.000 E(CDIH)=22.829 E(NCS )=0.000 E(NOE )=102.433 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.011 E(kin)=40.405 temperature=2.275 | | Etotal =53.284 grad(E)=0.191 E(BOND)=54.021 E(ANGL)=31.078 | | E(DIHE)=14.140 E(IMPR)=3.546 E(VDW )=55.519 E(ELEC)=76.690 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=12.541 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1829.337 E(kin)=8895.247 temperature=500.788 | | Etotal =-10724.585 grad(E)=35.305 E(BOND)=2831.393 E(ANGL)=2407.118 | | E(DIHE)=1968.864 E(IMPR)=201.499 E(VDW )=666.074 E(ELEC)=-18921.011 | | E(HARM)=0.000 E(CDIH)=20.382 E(NCS )=0.000 E(NOE )=101.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=564.977 E(kin)=62.943 temperature=3.544 | | Etotal =561.853 grad(E)=0.680 E(BOND)=98.944 E(ANGL)=58.021 | | E(DIHE)=106.240 E(IMPR)=15.721 E(VDW )=117.309 E(ELEC)=369.502 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=12.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2706.465 E(kin)=8933.564 temperature=502.945 | | Etotal =-11640.029 grad(E)=34.341 E(BOND)=2747.446 E(ANGL)=2364.628 | | E(DIHE)=1896.833 E(IMPR)=217.462 E(VDW )=576.615 E(ELEC)=-19569.448 | | E(HARM)=0.000 E(CDIH)=17.715 E(NCS )=0.000 E(NOE )=108.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.418 E(kin)=8902.855 temperature=501.216 | | Etotal =-11550.273 grad(E)=34.557 E(BOND)=2734.562 E(ANGL)=2412.416 | | E(DIHE)=1877.646 E(IMPR)=208.553 E(VDW )=563.014 E(ELEC)=-19466.592 | | E(HARM)=0.000 E(CDIH)=22.314 E(NCS )=0.000 E(NOE )=97.814 | | 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)=42.999 E(kin)=47.282 temperature=2.662 | | Etotal =50.247 grad(E)=0.241 E(BOND)=34.848 E(ANGL)=34.027 | | E(DIHE)=9.758 E(IMPR)=8.875 E(VDW )=22.436 E(ELEC)=49.689 | | E(HARM)=0.000 E(CDIH)=5.549 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 900 steps ----------------------------- | E(kin)+E(total)=-1874.786 E(kin)=8895.670 temperature=500.812 | | Etotal =-10770.456 grad(E)=35.264 E(BOND)=2826.013 E(ANGL)=2407.413 | | E(DIHE)=1963.796 E(IMPR)=201.891 E(VDW )=660.348 E(ELEC)=-18951.321 | | E(HARM)=0.000 E(CDIH)=20.489 E(NCS )=0.000 E(NOE )=100.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=580.245 E(kin)=62.201 temperature=3.502 | | Etotal =577.973 grad(E)=0.685 E(BOND)=99.023 E(ANGL)=56.967 | | E(DIHE)=105.365 E(IMPR)=15.505 E(VDW )=116.542 E(ELEC)=380.396 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=12.057 | | 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 690812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2602.147 E(kin)=8901.004 temperature=501.112 | | Etotal =-11503.151 grad(E)=34.401 E(BOND)=2712.549 E(ANGL)=2428.764 | | E(DIHE)=1903.126 E(IMPR)=199.043 E(VDW )=594.178 E(ELEC)=-19465.067 | | E(HARM)=0.000 E(CDIH)=29.423 E(NCS )=0.000 E(NOE )=94.833 | | 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)=-2652.306 E(kin)=8868.117 temperature=499.260 | | Etotal =-11520.424 grad(E)=34.481 E(BOND)=2728.561 E(ANGL)=2410.101 | | E(DIHE)=1888.557 E(IMPR)=204.496 E(VDW )=591.933 E(ELEC)=-19468.049 | | E(HARM)=0.000 E(CDIH)=21.903 E(NCS )=0.000 E(NOE )=102.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.078 E(kin)=53.310 temperature=3.001 | | Etotal =77.889 grad(E)=0.219 E(BOND)=46.969 E(ANGL)=34.271 | | E(DIHE)=7.471 E(IMPR)=7.288 E(VDW )=27.426 E(ELEC)=56.908 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=4.878 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1915.708 E(kin)=8894.220 temperature=500.730 | | Etotal =-10809.928 grad(E)=35.223 E(BOND)=2820.884 E(ANGL)=2407.554 | | E(DIHE)=1959.837 E(IMPR)=202.028 E(VDW )=656.748 E(ELEC)=-18978.517 | | E(HARM)=0.000 E(CDIH)=20.564 E(NCS )=0.000 E(NOE )=100.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=591.024 E(kin)=62.071 temperature=3.494 | | Etotal =587.226 grad(E)=0.691 E(BOND)=99.394 E(ANGL)=56.006 | | E(DIHE)=103.936 E(IMPR)=15.195 E(VDW )=114.631 E(ELEC)=388.033 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=11.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2658.459 E(kin)=8921.733 temperature=502.279 | | Etotal =-11580.192 grad(E)=34.671 E(BOND)=2646.629 E(ANGL)=2378.568 | | E(DIHE)=1912.102 E(IMPR)=192.656 E(VDW )=589.868 E(ELEC)=-19420.583 | | E(HARM)=0.000 E(CDIH)=25.781 E(NCS )=0.000 E(NOE )=94.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2625.829 E(kin)=8890.187 temperature=500.503 | | Etotal =-11516.015 grad(E)=34.495 E(BOND)=2733.477 E(ANGL)=2401.888 | | E(DIHE)=1895.774 E(IMPR)=191.322 E(VDW )=602.754 E(ELEC)=-19457.442 | | E(HARM)=0.000 E(CDIH)=25.673 E(NCS )=0.000 E(NOE )=90.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.340 E(kin)=50.592 temperature=2.848 | | Etotal =55.676 grad(E)=0.322 E(BOND)=43.980 E(ANGL)=33.608 | | E(DIHE)=9.367 E(IMPR)=6.068 E(VDW )=14.523 E(ELEC)=30.706 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=9.927 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1951.214 E(kin)=8894.018 temperature=500.719 | | Etotal =-10845.232 grad(E)=35.186 E(BOND)=2816.514 E(ANGL)=2407.271 | | E(DIHE)=1956.633 E(IMPR)=201.493 E(VDW )=654.048 E(ELEC)=-19002.463 | | E(HARM)=0.000 E(CDIH)=20.819 E(NCS )=0.000 E(NOE )=100.453 | | 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 1000 steps ----------------------- | E(kin)+E(total)=596.508 E(kin)=61.554 temperature=3.465 | | Etotal =592.815 grad(E)=0.696 E(BOND)=99.221 E(ANGL)=55.116 | | E(DIHE)=102.283 E(IMPR)=15.055 E(VDW )=112.393 E(ELEC)=392.407 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=11.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2725.389 E(kin)=8824.231 temperature=496.790 | | Etotal =-11549.620 grad(E)=35.005 E(BOND)=2715.682 E(ANGL)=2493.691 | | E(DIHE)=1904.658 E(IMPR)=195.028 E(VDW )=538.266 E(ELEC)=-19494.864 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=84.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2717.145 E(kin)=8889.446 temperature=500.461 | | Etotal =-11606.592 grad(E)=34.412 E(BOND)=2720.743 E(ANGL)=2395.931 | | E(DIHE)=1903.484 E(IMPR)=188.826 E(VDW )=578.307 E(ELEC)=-19508.407 | | E(HARM)=0.000 E(CDIH)=22.454 E(NCS )=0.000 E(NOE )=92.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.667 E(kin)=56.058 temperature=3.156 | | Etotal =61.045 grad(E)=0.368 E(BOND)=52.091 E(ANGL)=39.684 | | E(DIHE)=13.672 E(IMPR)=6.035 E(VDW )=22.932 E(ELEC)=29.654 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=2.531 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1987.687 E(kin)=8893.801 temperature=500.706 | | Etotal =-10881.488 grad(E)=35.149 E(BOND)=2811.953 E(ANGL)=2406.731 | | E(DIHE)=1954.102 E(IMPR)=200.890 E(VDW )=650.441 E(ELEC)=-19026.556 | | E(HARM)=0.000 E(CDIH)=20.897 E(NCS )=0.000 E(NOE )=100.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=604.585 E(kin)=61.311 temperature=3.452 | | Etotal =600.967 grad(E)=0.703 E(BOND)=99.605 E(ANGL)=54.534 | | E(DIHE)=100.502 E(IMPR)=14.995 E(VDW )=110.977 E(ELEC)=397.871 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=11.786 | | 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 699743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2607.014 E(kin)=8996.024 temperature=506.461 | | Etotal =-11603.038 grad(E)=34.251 E(BOND)=2636.606 E(ANGL)=2445.883 | | E(DIHE)=1896.599 E(IMPR)=196.779 E(VDW )=526.104 E(ELEC)=-19432.127 | | E(HARM)=0.000 E(CDIH)=25.233 E(NCS )=0.000 E(NOE )=101.884 | | 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)=-2692.706 E(kin)=8867.583 temperature=499.230 | | Etotal =-11560.289 grad(E)=34.493 E(BOND)=2722.802 E(ANGL)=2388.331 | | E(DIHE)=1907.005 E(IMPR)=196.767 E(VDW )=561.339 E(ELEC)=-19449.694 | | E(HARM)=0.000 E(CDIH)=20.201 E(NCS )=0.000 E(NOE )=92.962 | | 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)=40.458 E(kin)=65.612 temperature=3.694 | | Etotal =79.047 grad(E)=0.439 E(BOND)=46.966 E(ANGL)=49.270 | | E(DIHE)=10.095 E(IMPR)=4.180 E(VDW )=23.278 E(ELEC)=42.940 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2019.733 E(kin)=8892.609 temperature=500.639 | | Etotal =-10912.342 grad(E)=35.120 E(BOND)=2807.901 E(ANGL)=2405.894 | | E(DIHE)=1951.962 E(IMPR)=200.702 E(VDW )=646.391 E(ELEC)=-19045.789 | | E(HARM)=0.000 E(CDIH)=20.865 E(NCS )=0.000 E(NOE )=99.731 | | 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 1100 steps ----------------------- | E(kin)+E(total)=608.727 E(kin)=61.755 temperature=3.477 | | Etotal =604.169 grad(E)=0.707 E(BOND)=99.576 E(ANGL)=54.441 | | E(DIHE)=98.704 E(IMPR)=14.703 E(VDW )=110.114 E(ELEC)=398.696 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=11.752 | | 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 700643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2681.211 E(kin)=8852.509 temperature=498.382 | | Etotal =-11533.720 grad(E)=34.454 E(BOND)=2680.772 E(ANGL)=2389.674 | | E(DIHE)=1893.457 E(IMPR)=198.251 E(VDW )=435.401 E(ELEC)=-19234.776 | | E(HARM)=0.000 E(CDIH)=16.151 E(NCS )=0.000 E(NOE )=87.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.363 E(kin)=8887.454 temperature=500.349 | | Etotal =-11591.817 grad(E)=34.513 E(BOND)=2727.237 E(ANGL)=2394.788 | | E(DIHE)=1894.108 E(IMPR)=195.997 E(VDW )=490.964 E(ELEC)=-19409.184 | | E(HARM)=0.000 E(CDIH)=22.540 E(NCS )=0.000 E(NOE )=91.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.241 E(kin)=43.176 temperature=2.431 | | Etotal =40.925 grad(E)=0.136 E(BOND)=48.175 E(ANGL)=33.619 | | E(DIHE)=13.648 E(IMPR)=4.841 E(VDW )=41.979 E(ELEC)=89.762 | | E(HARM)=0.000 E(CDIH)=4.172 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2049.500 E(kin)=8892.385 temperature=500.627 | | Etotal =-10941.885 grad(E)=35.093 E(BOND)=2804.394 E(ANGL)=2405.412 | | E(DIHE)=1949.446 E(IMPR)=200.498 E(VDW )=639.633 E(ELEC)=-19061.589 | | E(HARM)=0.000 E(CDIH)=20.938 E(NCS )=0.000 E(NOE )=99.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=611.534 E(kin)=61.074 temperature=3.438 | | Etotal =606.979 grad(E)=0.703 E(BOND)=99.276 E(ANGL)=53.751 | | E(DIHE)=97.294 E(IMPR)=14.447 E(VDW )=112.602 E(ELEC)=397.353 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=11.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2648.650 E(kin)=8976.865 temperature=505.383 | | Etotal =-11625.516 grad(E)=34.442 E(BOND)=2676.161 E(ANGL)=2385.819 | | E(DIHE)=1865.061 E(IMPR)=195.807 E(VDW )=430.641 E(ELEC)=-19292.226 | | E(HARM)=0.000 E(CDIH)=13.950 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)=-2645.457 E(kin)=8880.285 temperature=499.945 | | Etotal =-11525.742 grad(E)=34.631 E(BOND)=2736.228 E(ANGL)=2370.065 | | E(DIHE)=1883.239 E(IMPR)=190.406 E(VDW )=434.452 E(ELEC)=-19252.160 | | E(HARM)=0.000 E(CDIH)=17.888 E(NCS )=0.000 E(NOE )=94.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.494 E(kin)=36.968 temperature=2.081 | | Etotal =37.437 grad(E)=0.160 E(BOND)=40.129 E(ANGL)=30.236 | | E(DIHE)=7.252 E(IMPR)=4.946 E(VDW )=20.707 E(ELEC)=22.384 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=7.894 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2074.331 E(kin)=8891.881 temperature=500.598 | | Etotal =-10966.212 grad(E)=35.074 E(BOND)=2801.554 E(ANGL)=2403.939 | | E(DIHE)=1946.688 E(IMPR)=200.077 E(VDW )=631.084 E(ELEC)=-19069.530 | | E(HARM)=0.000 E(CDIH)=20.811 E(NCS )=0.000 E(NOE )=99.165 | | 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 1200 steps ----------------------- | E(kin)+E(total)=610.398 E(kin)=60.311 temperature=3.395 | | Etotal =605.593 grad(E)=0.695 E(BOND)=98.477 E(ANGL)=53.449 | | E(DIHE)=96.172 E(IMPR)=14.321 E(VDW )=117.686 E(ELEC)=390.873 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=11.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2640.779 E(kin)=8871.701 temperature=499.462 | | Etotal =-11512.480 grad(E)=34.721 E(BOND)=2719.306 E(ANGL)=2355.645 | | E(DIHE)=1839.641 E(IMPR)=209.833 E(VDW )=412.594 E(ELEC)=-19186.104 | | E(HARM)=0.000 E(CDIH)=19.983 E(NCS )=0.000 E(NOE )=116.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.377 E(kin)=8878.350 temperature=499.837 | | Etotal =-11539.727 grad(E)=34.700 E(BOND)=2738.504 E(ANGL)=2383.044 | | E(DIHE)=1849.593 E(IMPR)=197.973 E(VDW )=445.426 E(ELEC)=-19271.788 | | E(HARM)=0.000 E(CDIH)=20.341 E(NCS )=0.000 E(NOE )=97.180 | | 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)=46.787 E(kin)=54.903 temperature=3.091 | | Etotal =69.502 grad(E)=0.294 E(BOND)=52.042 E(ANGL)=33.528 | | E(DIHE)=9.835 E(IMPR)=3.488 E(VDW )=31.222 E(ELEC)=51.508 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=11.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2097.813 E(kin)=8891.339 temperature=500.568 | | Etotal =-10989.153 grad(E)=35.059 E(BOND)=2799.032 E(ANGL)=2403.103 | | E(DIHE)=1942.804 E(IMPR)=199.993 E(VDW )=623.658 E(ELEC)=-19077.620 | | E(HARM)=0.000 E(CDIH)=20.792 E(NCS )=0.000 E(NOE )=99.086 | | 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 1250 steps ----------------------- | E(kin)+E(total)=609.100 E(kin)=60.163 temperature=3.387 | | Etotal =604.067 grad(E)=0.687 E(BOND)=97.830 E(ANGL)=52.955 | | E(DIHE)=96.150 E(IMPR)=14.055 E(VDW )=121.072 E(ELEC)=385.159 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=11.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2460.925 E(kin)=8828.955 temperature=497.056 | | Etotal =-11289.880 grad(E)=35.424 E(BOND)=2818.814 E(ANGL)=2435.365 | | E(DIHE)=1867.917 E(IMPR)=203.277 E(VDW )=378.637 E(ELEC)=-19100.667 | | E(HARM)=0.000 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=90.945 | | 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)=-2538.021 E(kin)=8860.349 temperature=498.823 | | Etotal =-11398.371 grad(E)=34.898 E(BOND)=2749.461 E(ANGL)=2365.503 | | E(DIHE)=1879.125 E(IMPR)=199.359 E(VDW )=393.552 E(ELEC)=-19101.309 | | E(HARM)=0.000 E(CDIH)=21.428 E(NCS )=0.000 E(NOE )=94.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.622 E(kin)=40.963 temperature=2.306 | | Etotal =66.233 grad(E)=0.317 E(BOND)=41.672 E(ANGL)=42.755 | | E(DIHE)=18.412 E(IMPR)=5.439 E(VDW )=10.133 E(ELEC)=49.916 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=9.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2114.744 E(kin)=8890.147 temperature=500.501 | | Etotal =-11004.892 grad(E)=35.053 E(BOND)=2797.125 E(ANGL)=2401.657 | | E(DIHE)=1940.355 E(IMPR)=199.969 E(VDW )=614.808 E(ELEC)=-19078.531 | | E(HARM)=0.000 E(CDIH)=20.817 E(NCS )=0.000 E(NOE )=98.910 | | 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 1300 steps ----------------------- | E(kin)+E(total)=603.351 E(kin)=59.836 temperature=3.369 | | Etotal =597.682 grad(E)=0.678 E(BOND)=96.749 E(ANGL)=53.094 | | E(DIHE)=95.144 E(IMPR)=13.824 E(VDW )=126.716 E(ELEC)=377.834 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=11.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2586.659 E(kin)=8920.242 temperature=502.195 | | Etotal =-11506.901 grad(E)=34.903 E(BOND)=2821.692 E(ANGL)=2379.783 | | E(DIHE)=1886.836 E(IMPR)=202.799 E(VDW )=338.657 E(ELEC)=-19245.801 | | E(HARM)=0.000 E(CDIH)=18.775 E(NCS )=0.000 E(NOE )=90.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2512.085 E(kin)=8897.973 temperature=500.941 | | Etotal =-11410.058 grad(E)=34.917 E(BOND)=2759.916 E(ANGL)=2373.683 | | E(DIHE)=1891.643 E(IMPR)=198.787 E(VDW )=375.895 E(ELEC)=-19126.676 | | E(HARM)=0.000 E(CDIH)=22.990 E(NCS )=0.000 E(NOE )=93.705 | | 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)=36.901 E(kin)=57.781 temperature=3.253 | | Etotal =72.394 grad(E)=0.381 E(BOND)=43.847 E(ANGL)=40.773 | | E(DIHE)=10.065 E(IMPR)=7.910 E(VDW )=28.904 E(ELEC)=41.454 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=9.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2129.461 E(kin)=8890.437 temperature=500.517 | | Etotal =-11019.898 grad(E)=35.048 E(BOND)=2795.747 E(ANGL)=2400.621 | | E(DIHE)=1938.550 E(IMPR)=199.925 E(VDW )=605.959 E(ELEC)=-19080.314 | | E(HARM)=0.000 E(CDIH)=20.897 E(NCS )=0.000 E(NOE )=98.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=596.851 E(kin)=59.780 temperature=3.365 | | Etotal =591.644 grad(E)=0.669 E(BOND)=95.573 E(ANGL)=52.954 | | E(DIHE)=93.837 E(IMPR)=13.653 E(VDW )=132.396 E(ELEC)=370.968 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=11.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2672.701 E(kin)=8832.030 temperature=497.229 | | Etotal =-11504.731 grad(E)=34.895 E(BOND)=2814.797 E(ANGL)=2358.234 | | E(DIHE)=1866.850 E(IMPR)=205.715 E(VDW )=477.856 E(ELEC)=-19342.693 | | E(HARM)=0.000 E(CDIH)=25.148 E(NCS )=0.000 E(NOE )=89.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.468 E(kin)=8889.255 temperature=500.450 | | Etotal =-11536.723 grad(E)=34.773 E(BOND)=2746.292 E(ANGL)=2388.502 | | E(DIHE)=1876.732 E(IMPR)=203.081 E(VDW )=460.696 E(ELEC)=-19319.236 | | E(HARM)=0.000 E(CDIH)=18.190 E(NCS )=0.000 E(NOE )=89.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.490 E(kin)=44.121 temperature=2.484 | | Etotal =50.330 grad(E)=0.243 E(BOND)=39.245 E(ANGL)=43.620 | | E(DIHE)=6.241 E(IMPR)=6.130 E(VDW )=49.943 E(ELEC)=60.507 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=9.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2147.961 E(kin)=8890.395 temperature=500.515 | | Etotal =-11038.356 grad(E)=35.038 E(BOND)=2793.981 E(ANGL)=2400.188 | | E(DIHE)=1936.343 E(IMPR)=200.037 E(VDW )=600.771 E(ELEC)=-19088.847 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=98.371 | | 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 1400 steps ----------------------- | E(kin)+E(total)=593.957 E(kin)=59.292 temperature=3.338 | | Etotal =588.923 grad(E)=0.661 E(BOND)=94.590 E(ANGL)=52.697 | | E(DIHE)=92.865 E(IMPR)=13.469 E(VDW )=133.111 E(ELEC)=367.150 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=11.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2580.141 E(kin)=8907.815 temperature=501.495 | | Etotal =-11487.955 grad(E)=34.727 E(BOND)=2734.602 E(ANGL)=2320.471 | | E(DIHE)=1856.491 E(IMPR)=194.727 E(VDW )=370.160 E(ELEC)=-19078.931 | | E(HARM)=0.000 E(CDIH)=19.628 E(NCS )=0.000 E(NOE )=94.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2628.810 E(kin)=8871.156 temperature=499.432 | | Etotal =-11499.965 grad(E)=34.801 E(BOND)=2750.345 E(ANGL)=2362.206 | | E(DIHE)=1845.841 E(IMPR)=210.443 E(VDW )=434.216 E(ELEC)=-19224.204 | | E(HARM)=0.000 E(CDIH)=22.310 E(NCS )=0.000 E(NOE )=98.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.235 E(kin)=43.042 temperature=2.423 | | Etotal =47.772 grad(E)=0.175 E(BOND)=42.400 E(ANGL)=23.975 | | E(DIHE)=10.499 E(IMPR)=6.476 E(VDW )=38.475 E(ELEC)=71.324 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=10.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2164.542 E(kin)=8889.732 temperature=500.477 | | Etotal =-11054.274 grad(E)=35.030 E(BOND)=2792.476 E(ANGL)=2398.878 | | E(DIHE)=1933.222 E(IMPR)=200.396 E(VDW )=595.028 E(ELEC)=-19093.515 | | E(HARM)=0.000 E(CDIH)=20.853 E(NCS )=0.000 E(NOE )=98.388 | | 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 1450 steps ----------------------- | E(kin)+E(total)=590.205 E(kin)=58.911 temperature=3.317 | | Etotal =584.845 grad(E)=0.652 E(BOND)=93.617 E(ANGL)=52.431 | | E(DIHE)=92.753 E(IMPR)=13.425 E(VDW )=134.470 E(ELEC)=361.851 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=11.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2570.800 E(kin)=8922.029 temperature=502.296 | | Etotal =-11492.829 grad(E)=34.618 E(BOND)=2752.756 E(ANGL)=2345.320 | | E(DIHE)=1895.463 E(IMPR)=198.963 E(VDW )=328.138 E(ELEC)=-19120.584 | | E(HARM)=0.000 E(CDIH)=22.813 E(NCS )=0.000 E(NOE )=84.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.160 E(kin)=8879.977 temperature=499.928 | | Etotal =-11456.137 grad(E)=34.846 E(BOND)=2746.253 E(ANGL)=2364.714 | | E(DIHE)=1893.834 E(IMPR)=200.203 E(VDW )=395.711 E(ELEC)=-19177.614 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=101.470 | | 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)=27.079 E(kin)=52.022 temperature=2.929 | | Etotal =53.279 grad(E)=0.180 E(BOND)=39.318 E(ANGL)=25.918 | | E(DIHE)=16.839 E(IMPR)=4.090 E(VDW )=42.145 E(ELEC)=84.595 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=9.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2178.263 E(kin)=8889.406 temperature=500.459 | | Etotal =-11067.669 grad(E)=35.024 E(BOND)=2790.935 E(ANGL)=2397.739 | | E(DIHE)=1931.909 E(IMPR)=200.390 E(VDW )=588.384 E(ELEC)=-19096.318 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=98.491 | | 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 1500 steps ----------------------- | E(kin)+E(total)=584.991 E(kin)=58.721 temperature=3.306 | | Etotal =579.604 grad(E)=0.642 E(BOND)=92.695 E(ANGL)=52.129 | | E(DIHE)=91.519 E(IMPR)=13.220 E(VDW )=137.182 E(ELEC)=356.424 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=11.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2723.593 E(kin)=8928.150 temperature=502.640 | | Etotal =-11651.743 grad(E)=34.563 E(BOND)=2735.300 E(ANGL)=2295.564 | | E(DIHE)=1857.695 E(IMPR)=189.566 E(VDW )=434.824 E(ELEC)=-19298.787 | | E(HARM)=0.000 E(CDIH)=21.723 E(NCS )=0.000 E(NOE )=112.371 | | 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)=-2661.576 E(kin)=8901.093 temperature=501.117 | | Etotal =-11562.669 grad(E)=34.702 E(BOND)=2725.353 E(ANGL)=2367.582 | | E(DIHE)=1878.908 E(IMPR)=198.293 E(VDW )=386.934 E(ELEC)=-19230.792 | | E(HARM)=0.000 E(CDIH)=20.422 E(NCS )=0.000 E(NOE )=90.631 | | 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)=57.541 E(kin)=34.924 temperature=1.966 | | Etotal =62.214 grad(E)=0.202 E(BOND)=32.755 E(ANGL)=29.818 | | E(DIHE)=8.593 E(IMPR)=7.335 E(VDW )=53.236 E(ELEC)=102.332 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=13.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2193.853 E(kin)=8889.783 temperature=500.480 | | Etotal =-11083.637 grad(E)=35.013 E(BOND)=2788.820 E(ANGL)=2396.767 | | E(DIHE)=1930.199 E(IMPR)=200.322 E(VDW )=581.886 E(ELEC)=-19100.656 | | E(HARM)=0.000 E(CDIH)=20.788 E(NCS )=0.000 E(NOE )=98.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=581.871 E(kin)=58.142 temperature=3.273 | | Etotal =576.956 grad(E)=0.636 E(BOND)=92.109 E(ANGL)=51.835 | | E(DIHE)=90.530 E(IMPR)=13.077 E(VDW )=139.893 E(ELEC)=351.913 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=11.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2649.474 E(kin)=8938.588 temperature=503.228 | | Etotal =-11588.062 grad(E)=34.590 E(BOND)=2724.238 E(ANGL)=2315.170 | | E(DIHE)=1851.859 E(IMPR)=202.394 E(VDW )=430.989 E(ELEC)=-19214.515 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=90.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2693.047 E(kin)=8872.349 temperature=499.499 | | Etotal =-11565.396 grad(E)=34.654 E(BOND)=2724.902 E(ANGL)=2338.914 | | E(DIHE)=1851.551 E(IMPR)=197.516 E(VDW )=425.412 E(ELEC)=-19222.282 | | E(HARM)=0.000 E(CDIH)=21.878 E(NCS )=0.000 E(NOE )=96.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.395 E(kin)=46.048 temperature=2.592 | | Etotal =57.338 grad(E)=0.271 E(BOND)=49.947 E(ANGL)=32.875 | | E(DIHE)=8.235 E(IMPR)=4.187 E(VDW )=17.150 E(ELEC)=50.740 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=9.936 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2209.453 E(kin)=8889.239 temperature=500.450 | | Etotal =-11098.692 grad(E)=35.002 E(BOND)=2786.822 E(ANGL)=2394.959 | | E(DIHE)=1927.742 E(IMPR)=200.235 E(VDW )=576.996 E(ELEC)=-19104.457 | | E(HARM)=0.000 E(CDIH)=20.822 E(NCS )=0.000 E(NOE )=98.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=579.294 E(kin)=57.882 temperature=3.259 | | Etotal =574.112 grad(E)=0.631 E(BOND)=91.764 E(ANGL)=52.325 | | E(DIHE)=90.160 E(IMPR)=12.901 E(VDW )=140.388 E(ELEC)=347.132 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=11.630 | | 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 698049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2623.467 E(kin)=8853.352 temperature=498.429 | | Etotal =-11476.819 grad(E)=34.634 E(BOND)=2706.210 E(ANGL)=2418.946 | | E(DIHE)=1867.027 E(IMPR)=193.159 E(VDW )=372.956 E(ELEC)=-19143.629 | | E(HARM)=0.000 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=92.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2614.578 E(kin)=8876.740 temperature=499.746 | | Etotal =-11491.319 grad(E)=34.701 E(BOND)=2721.054 E(ANGL)=2360.154 | | E(DIHE)=1868.630 E(IMPR)=194.881 E(VDW )=361.994 E(ELEC)=-19099.660 | | E(HARM)=0.000 E(CDIH)=17.651 E(NCS )=0.000 E(NOE )=83.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.695 E(kin)=40.036 temperature=2.254 | | Etotal =47.600 grad(E)=0.123 E(BOND)=42.968 E(ANGL)=33.113 | | E(DIHE)=13.308 E(IMPR)=5.884 E(VDW )=48.054 E(ELEC)=51.095 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=7.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2221.730 E(kin)=8888.860 temperature=500.428 | | Etotal =-11110.590 grad(E)=34.993 E(BOND)=2784.829 E(ANGL)=2393.904 | | E(DIHE)=1925.950 E(IMPR)=200.072 E(VDW )=570.481 E(ELEC)=-19104.311 | | E(HARM)=0.000 E(CDIH)=20.726 E(NCS )=0.000 E(NOE )=97.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=574.694 E(kin)=57.463 temperature=3.235 | | Etotal =569.399 grad(E)=0.623 E(BOND)=91.370 E(ANGL)=52.190 | | E(DIHE)=89.390 E(IMPR)=12.779 E(VDW )=143.318 E(ELEC)=341.949 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=11.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2658.041 E(kin)=8865.430 temperature=499.109 | | Etotal =-11523.471 grad(E)=34.662 E(BOND)=2750.404 E(ANGL)=2363.977 | | E(DIHE)=1858.932 E(IMPR)=188.282 E(VDW )=399.585 E(ELEC)=-19192.316 | | E(HARM)=0.000 E(CDIH)=16.818 E(NCS )=0.000 E(NOE )=90.847 | | 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)=-2625.729 E(kin)=8885.454 temperature=500.236 | | Etotal =-11511.182 grad(E)=34.730 E(BOND)=2722.210 E(ANGL)=2374.232 | | E(DIHE)=1857.696 E(IMPR)=193.298 E(VDW )=414.535 E(ELEC)=-19177.482 | | E(HARM)=0.000 E(CDIH)=18.292 E(NCS )=0.000 E(NOE )=86.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.835 E(kin)=34.470 temperature=1.941 | | Etotal =47.524 grad(E)=0.164 E(BOND)=43.526 E(ANGL)=33.505 | | E(DIHE)=8.768 E(IMPR)=7.242 E(VDW )=25.926 E(ELEC)=41.674 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=6.481 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2233.612 E(kin)=8888.760 temperature=500.423 | | Etotal =-11122.372 grad(E)=34.985 E(BOND)=2782.988 E(ANGL)=2393.325 | | E(DIHE)=1923.943 E(IMPR)=199.873 E(VDW )=565.894 E(ELEC)=-19106.463 | | E(HARM)=0.000 E(CDIH)=20.655 E(NCS )=0.000 E(NOE )=97.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=570.309 E(kin)=56.922 temperature=3.205 | | Etotal =565.090 grad(E)=0.616 E(BOND)=90.943 E(ANGL)=51.844 | | E(DIHE)=88.830 E(IMPR)=12.702 E(VDW )=143.700 E(ELEC)=337.185 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=11.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2433.484 E(kin)=8883.896 temperature=500.149 | | Etotal =-11317.380 grad(E)=35.150 E(BOND)=2785.580 E(ANGL)=2358.326 | | E(DIHE)=1864.442 E(IMPR)=192.425 E(VDW )=320.980 E(ELEC)=-18976.222 | | E(HARM)=0.000 E(CDIH)=33.394 E(NCS )=0.000 E(NOE )=103.695 | | 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)=-2527.256 E(kin)=8855.292 temperature=498.538 | | Etotal =-11382.548 grad(E)=34.774 E(BOND)=2729.497 E(ANGL)=2380.127 | | E(DIHE)=1862.607 E(IMPR)=193.776 E(VDW )=414.068 E(ELEC)=-19070.955 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=87.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.352 E(kin)=51.112 temperature=2.878 | | Etotal =88.259 grad(E)=0.264 E(BOND)=46.821 E(ANGL)=36.236 | | E(DIHE)=4.685 E(IMPR)=4.078 E(VDW )=31.973 E(ELEC)=67.690 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=8.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2242.002 E(kin)=8887.804 temperature=500.369 | | Etotal =-11129.805 grad(E)=34.979 E(BOND)=2781.459 E(ANGL)=2392.948 | | E(DIHE)=1922.190 E(IMPR)=199.699 E(VDW )=561.556 E(ELEC)=-19105.449 | | E(HARM)=0.000 E(CDIH)=20.649 E(NCS )=0.000 E(NOE )=97.142 | | 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 1750 steps ----------------------- | E(kin)+E(total)=564.399 E(kin)=57.037 temperature=3.211 | | Etotal =558.842 grad(E)=0.610 E(BOND)=90.423 E(ANGL)=51.510 | | E(DIHE)=88.150 E(IMPR)=12.579 E(VDW )=143.975 E(ELEC)=332.583 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=11.838 | | 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 695812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2497.410 E(kin)=8907.287 temperature=501.466 | | Etotal =-11404.697 grad(E)=34.747 E(BOND)=2686.251 E(ANGL)=2387.250 | | E(DIHE)=1849.528 E(IMPR)=200.626 E(VDW )=187.285 E(ELEC)=-18822.306 | | E(HARM)=0.000 E(CDIH)=15.104 E(NCS )=0.000 E(NOE )=91.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2532.020 E(kin)=8888.842 temperature=500.427 | | Etotal =-11420.862 grad(E)=34.751 E(BOND)=2719.978 E(ANGL)=2391.688 | | E(DIHE)=1863.085 E(IMPR)=194.725 E(VDW )=304.549 E(ELEC)=-19005.722 | | E(HARM)=0.000 E(CDIH)=20.621 E(NCS )=0.000 E(NOE )=90.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.475 E(kin)=45.545 temperature=2.564 | | Etotal =49.036 grad(E)=0.170 E(BOND)=37.517 E(ANGL)=37.303 | | E(DIHE)=12.949 E(IMPR)=7.622 E(VDW )=38.395 E(ELEC)=62.613 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=9.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2250.058 E(kin)=8887.832 temperature=500.370 | | Etotal =-11137.890 grad(E)=34.973 E(BOND)=2779.751 E(ANGL)=2392.913 | | E(DIHE)=1920.549 E(IMPR)=199.561 E(VDW )=554.417 E(ELEC)=-19102.679 | | E(HARM)=0.000 E(CDIH)=20.648 E(NCS )=0.000 E(NOE )=96.950 | | 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 1800 steps ----------------------- | E(kin)+E(total)=558.585 E(kin)=56.750 temperature=3.195 | | Etotal =553.158 grad(E)=0.603 E(BOND)=89.946 E(ANGL)=51.169 | | E(DIHE)=87.485 E(IMPR)=12.495 E(VDW )=148.249 E(ELEC)=328.506 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=11.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2525.335 E(kin)=8818.341 temperature=496.458 | | Etotal =-11343.676 grad(E)=34.863 E(BOND)=2690.997 E(ANGL)=2385.932 | | E(DIHE)=1846.231 E(IMPR)=196.882 E(VDW )=222.405 E(ELEC)=-18804.893 | | E(HARM)=0.000 E(CDIH)=27.408 E(NCS )=0.000 E(NOE )=91.363 | | 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)=-2528.209 E(kin)=8882.769 temperature=500.085 | | Etotal =-11410.979 grad(E)=34.708 E(BOND)=2725.723 E(ANGL)=2376.983 | | E(DIHE)=1852.428 E(IMPR)=193.346 E(VDW )=267.003 E(ELEC)=-18938.362 | | E(HARM)=0.000 E(CDIH)=19.204 E(NCS )=0.000 E(NOE )=92.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.822 E(kin)=40.305 temperature=2.269 | | Etotal =43.433 grad(E)=0.193 E(BOND)=47.095 E(ANGL)=23.930 | | E(DIHE)=11.841 E(IMPR)=4.804 E(VDW )=50.845 E(ELEC)=74.627 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=10.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2257.575 E(kin)=8887.696 temperature=500.363 | | Etotal =-11145.271 grad(E)=34.966 E(BOND)=2778.291 E(ANGL)=2392.483 | | E(DIHE)=1918.707 E(IMPR)=199.393 E(VDW )=546.649 E(ELEC)=-19098.238 | | E(HARM)=0.000 E(CDIH)=20.609 E(NCS )=0.000 E(NOE )=96.835 | | 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 1850 steps ----------------------- | E(kin)+E(total)=552.842 E(kin)=56.375 temperature=3.174 | | Etotal =547.472 grad(E)=0.598 E(BOND)=89.490 E(ANGL)=50.692 | | E(DIHE)=87.020 E(IMPR)=12.391 E(VDW )=153.707 E(ELEC)=325.361 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=11.825 | | 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 695300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2544.970 E(kin)=8963.556 temperature=504.633 | | Etotal =-11508.526 grad(E)=34.430 E(BOND)=2675.190 E(ANGL)=2304.386 | | E(DIHE)=1852.433 E(IMPR)=197.755 E(VDW )=347.151 E(ELEC)=-18985.560 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=84.575 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2428.395 E(kin)=8887.019 temperature=500.325 | | Etotal =-11315.414 grad(E)=34.812 E(BOND)=2739.768 E(ANGL)=2394.056 | | E(DIHE)=1856.033 E(IMPR)=198.177 E(VDW )=289.007 E(ELEC)=-18905.181 | | E(HARM)=0.000 E(CDIH)=20.155 E(NCS )=0.000 E(NOE )=92.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.437 E(kin)=67.305 temperature=3.789 | | Etotal =96.701 grad(E)=0.188 E(BOND)=49.661 E(ANGL)=37.723 | | E(DIHE)=7.322 E(IMPR)=5.846 E(VDW )=41.957 E(ELEC)=61.715 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=9.165 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2262.071 E(kin)=8887.678 temperature=500.362 | | Etotal =-11149.748 grad(E)=34.962 E(BOND)=2777.277 E(ANGL)=2392.524 | | E(DIHE)=1917.058 E(IMPR)=199.361 E(VDW )=539.869 E(ELEC)=-19093.157 | | E(HARM)=0.000 E(CDIH)=20.597 E(NCS )=0.000 E(NOE )=96.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=546.320 E(kin)=56.689 temperature=3.192 | | Etotal =541.134 grad(E)=0.591 E(BOND)=88.885 E(ANGL)=50.394 | | E(DIHE)=86.460 E(IMPR)=12.266 E(VDW )=157.326 E(ELEC)=322.691 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=11.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2483.497 E(kin)=8917.225 temperature=502.025 | | Etotal =-11400.721 grad(E)=34.547 E(BOND)=2666.091 E(ANGL)=2390.199 | | E(DIHE)=1845.203 E(IMPR)=195.148 E(VDW )=291.589 E(ELEC)=-18904.158 | | E(HARM)=0.000 E(CDIH)=23.544 E(NCS )=0.000 E(NOE )=91.663 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2506.508 E(kin)=8871.909 temperature=499.474 | | Etotal =-11378.417 grad(E)=34.761 E(BOND)=2741.583 E(ANGL)=2377.259 | | E(DIHE)=1850.394 E(IMPR)=195.969 E(VDW )=374.632 E(ELEC)=-19037.104 | | E(HARM)=0.000 E(CDIH)=22.973 E(NCS )=0.000 E(NOE )=95.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.720 E(kin)=36.663 temperature=2.064 | | Etotal =46.741 grad(E)=0.211 E(BOND)=45.488 E(ANGL)=29.542 | | E(DIHE)=7.213 E(IMPR)=7.965 E(VDW )=41.425 E(ELEC)=49.323 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=9.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2268.338 E(kin)=8887.273 temperature=500.339 | | Etotal =-11155.612 grad(E)=34.956 E(BOND)=2776.362 E(ANGL)=2392.133 | | E(DIHE)=1915.349 E(IMPR)=199.274 E(VDW )=535.632 E(ELEC)=-19091.720 | | E(HARM)=0.000 E(CDIH)=20.658 E(NCS )=0.000 E(NOE )=96.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=540.683 E(kin)=56.320 temperature=3.171 | | Etotal =535.425 grad(E)=0.585 E(BOND)=88.221 E(ANGL)=50.027 | | E(DIHE)=86.000 E(IMPR)=12.186 E(VDW )=157.616 E(ELEC)=318.748 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=11.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2526.644 E(kin)=8812.117 temperature=496.108 | | Etotal =-11338.761 grad(E)=35.032 E(BOND)=2735.571 E(ANGL)=2379.711 | | E(DIHE)=1856.573 E(IMPR)=193.115 E(VDW )=449.434 E(ELEC)=-19072.436 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=98.711 | | 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)=-2492.388 E(kin)=8885.443 temperature=500.236 | | Etotal =-11377.830 grad(E)=34.860 E(BOND)=2751.133 E(ANGL)=2393.576 | | E(DIHE)=1841.648 E(IMPR)=195.556 E(VDW )=341.809 E(ELEC)=-19013.315 | | E(HARM)=0.000 E(CDIH)=19.651 E(NCS )=0.000 E(NOE )=92.112 | | 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)=43.918 E(kin)=45.700 temperature=2.573 | | Etotal =61.451 grad(E)=0.225 E(BOND)=41.010 E(ANGL)=43.051 | | E(DIHE)=9.060 E(IMPR)=4.685 E(VDW )=33.396 E(ELEC)=64.952 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=5.295 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2273.940 E(kin)=8887.228 temperature=500.336 | | Etotal =-11161.167 grad(E)=34.954 E(BOND)=2775.732 E(ANGL)=2392.169 | | E(DIHE)=1913.506 E(IMPR)=199.181 E(VDW )=530.786 E(ELEC)=-19089.760 | | E(HARM)=0.000 E(CDIH)=20.633 E(NCS )=0.000 E(NOE )=96.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=535.072 E(kin)=56.080 temperature=3.157 | | Etotal =529.916 grad(E)=0.579 E(BOND)=87.441 E(ANGL)=49.865 | | E(DIHE)=85.706 E(IMPR)=12.070 E(VDW )=158.636 E(ELEC)=315.144 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=11.632 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.02672 -0.02003 0.02584 ang. mom. [amu A/ps] : 178649.30796-445498.80583-208444.15539 kin. ener. [Kcal/mol] : 0.63486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/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 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 700457 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)=-1198.784 E(kin)=8815.714 temperature=496.310 | | Etotal =-10014.499 grad(E)=34.560 E(BOND)=2683.572 E(ANGL)=2441.011 | | E(DIHE)=3094.288 E(IMPR)=270.361 E(VDW )=449.434 E(ELEC)=-19072.436 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=98.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1249.421 E(kin)=8776.213 temperature=494.086 | | Etotal =-10025.633 grad(E)=35.185 E(BOND)=2764.031 E(ANGL)=2426.514 | | E(DIHE)=2938.715 E(IMPR)=253.481 E(VDW )=405.212 E(ELEC)=-18957.300 | | E(HARM)=0.000 E(CDIH)=25.511 E(NCS )=0.000 E(NOE )=118.202 | | 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)=-1199.147 E(kin)=8887.829 temperature=500.370 | | Etotal =-10086.977 grad(E)=35.304 E(BOND)=2828.033 E(ANGL)=2432.827 | | E(DIHE)=2969.758 E(IMPR)=248.967 E(VDW )=343.989 E(ELEC)=-19038.047 | | E(HARM)=0.000 E(CDIH)=16.925 E(NCS )=0.000 E(NOE )=110.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.020 E(kin)=78.346 temperature=4.411 | | Etotal =90.892 grad(E)=0.381 E(BOND)=62.248 E(ANGL)=49.468 | | E(DIHE)=45.596 E(IMPR)=7.421 E(VDW )=57.770 E(ELEC)=42.267 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=8.752 | | 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 701196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1308.424 E(kin)=8941.034 temperature=503.366 | | Etotal =-10249.457 grad(E)=34.980 E(BOND)=2734.808 E(ANGL)=2335.606 | | E(DIHE)=2919.345 E(IMPR)=247.721 E(VDW )=370.521 E(ELEC)=-18963.786 | | E(HARM)=0.000 E(CDIH)=26.889 E(NCS )=0.000 E(NOE )=79.440 | | 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)=-1254.913 E(kin)=8892.705 temperature=500.645 | | Etotal =-10147.618 grad(E)=35.280 E(BOND)=2835.399 E(ANGL)=2381.071 | | E(DIHE)=2925.047 E(IMPR)=239.612 E(VDW )=365.636 E(ELEC)=-19015.050 | | E(HARM)=0.000 E(CDIH)=21.362 E(NCS )=0.000 E(NOE )=99.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.589 E(kin)=44.164 temperature=2.486 | | Etotal =57.290 grad(E)=0.250 E(BOND)=55.853 E(ANGL)=50.112 | | E(DIHE)=14.483 E(IMPR)=7.847 E(VDW )=22.194 E(ELEC)=43.844 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=8.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1227.030 E(kin)=8890.267 temperature=500.507 | | Etotal =-10117.297 grad(E)=35.292 E(BOND)=2831.716 E(ANGL)=2406.949 | | E(DIHE)=2947.403 E(IMPR)=244.289 E(VDW )=354.813 E(ELEC)=-19026.548 | | E(HARM)=0.000 E(CDIH)=19.144 E(NCS )=0.000 E(NOE )=104.938 | | 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)=53.242 E(kin)=63.641 temperature=3.583 | | Etotal =81.799 grad(E)=0.323 E(BOND)=59.252 E(ANGL)=56.114 | | E(DIHE)=40.548 E(IMPR)=8.956 E(VDW )=45.079 E(ELEC)=44.571 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=10.339 | | 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 701319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1453.754 E(kin)=8853.610 temperature=498.444 | | Etotal =-10307.364 grad(E)=35.089 E(BOND)=2772.542 E(ANGL)=2448.179 | | E(DIHE)=2907.622 E(IMPR)=234.914 E(VDW )=285.542 E(ELEC)=-19062.444 | | E(HARM)=0.000 E(CDIH)=21.608 E(NCS )=0.000 E(NOE )=84.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1377.932 E(kin)=8898.056 temperature=500.946 | | Etotal =-10275.987 grad(E)=35.116 E(BOND)=2818.355 E(ANGL)=2396.178 | | E(DIHE)=2917.268 E(IMPR)=233.047 E(VDW )=335.597 E(ELEC)=-19090.749 | | E(HARM)=0.000 E(CDIH)=20.214 E(NCS )=0.000 E(NOE )=94.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.701 E(kin)=35.377 temperature=1.992 | | Etotal =68.676 grad(E)=0.167 E(BOND)=56.138 E(ANGL)=44.174 | | E(DIHE)=17.197 E(IMPR)=5.083 E(VDW )=35.712 E(ELEC)=46.905 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=10.695 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1277.330 E(kin)=8892.863 temperature=500.654 | | Etotal =-10170.194 grad(E)=35.233 E(BOND)=2827.262 E(ANGL)=2403.359 | | E(DIHE)=2937.358 E(IMPR)=240.542 E(VDW )=348.407 E(ELEC)=-19047.949 | | E(HARM)=0.000 E(CDIH)=19.501 E(NCS )=0.000 E(NOE )=101.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.212 E(kin)=55.954 temperature=3.150 | | Etotal =107.838 grad(E)=0.293 E(BOND)=58.572 E(ANGL)=52.682 | | E(DIHE)=37.370 E(IMPR)=9.496 E(VDW )=43.150 E(ELEC)=54.532 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=11.639 | | 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 701184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1328.047 E(kin)=8843.101 temperature=497.852 | | Etotal =-10171.148 grad(E)=35.378 E(BOND)=2765.260 E(ANGL)=2446.995 | | E(DIHE)=2916.570 E(IMPR)=246.769 E(VDW )=395.171 E(ELEC)=-19043.196 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=85.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1378.719 E(kin)=8865.678 temperature=499.123 | | Etotal =-10244.398 grad(E)=35.127 E(BOND)=2810.362 E(ANGL)=2399.850 | | E(DIHE)=2905.121 E(IMPR)=241.933 E(VDW )=332.296 E(ELEC)=-19046.408 | | E(HARM)=0.000 E(CDIH)=21.990 E(NCS )=0.000 E(NOE )=90.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.477 E(kin)=30.640 temperature=1.725 | | Etotal =44.703 grad(E)=0.148 E(BOND)=45.489 E(ANGL)=42.865 | | E(DIHE)=5.529 E(IMPR)=9.236 E(VDW )=30.662 E(ELEC)=48.207 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=6.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1302.678 E(kin)=8886.067 temperature=500.271 | | Etotal =-10188.745 grad(E)=35.206 E(BOND)=2823.037 E(ANGL)=2402.481 | | E(DIHE)=2929.299 E(IMPR)=240.890 E(VDW )=344.380 E(ELEC)=-19047.563 | | E(HARM)=0.000 E(CDIH)=20.123 E(NCS )=0.000 E(NOE )=98.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.764 E(kin)=52.167 temperature=2.937 | | Etotal =101.261 grad(E)=0.268 E(BOND)=56.070 E(ANGL)=50.430 | | E(DIHE)=35.353 E(IMPR)=9.451 E(VDW )=40.990 E(ELEC)=53.025 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=11.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.05622 0.05082 -0.01880 ang. mom. [amu A/ps] : 16686.65458-399286.25511 -30762.88688 kin. ener. [Kcal/mol] : 2.17062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1523.086 E(kin)=8532.702 temperature=480.377 | | Etotal =-10055.788 grad(E)=34.926 E(BOND)=2717.466 E(ANGL)=2511.441 | | E(DIHE)=2916.570 E(IMPR)=345.477 E(VDW )=395.171 E(ELEC)=-19043.196 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=85.889 | | 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 701199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1952.250 E(kin)=8486.731 temperature=477.789 | | Etotal =-10438.981 grad(E)=34.430 E(BOND)=2695.205 E(ANGL)=2404.117 | | E(DIHE)=2871.573 E(IMPR)=259.153 E(VDW )=312.743 E(ELEC)=-19085.939 | | E(HARM)=0.000 E(CDIH)=23.395 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.581 E(kin)=8489.092 temperature=477.922 | | Etotal =-10319.674 grad(E)=34.940 E(BOND)=2778.246 E(ANGL)=2360.870 | | E(DIHE)=2896.531 E(IMPR)=292.124 E(VDW )=378.788 E(ELEC)=-19135.552 | | E(HARM)=0.000 E(CDIH)=20.376 E(NCS )=0.000 E(NOE )=88.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.204 E(kin)=62.063 temperature=3.494 | | Etotal =115.691 grad(E)=0.370 E(BOND)=55.474 E(ANGL)=42.057 | | E(DIHE)=17.562 E(IMPR)=14.322 E(VDW )=43.731 E(ELEC)=71.714 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2021.283 E(kin)=8417.553 temperature=473.894 | | Etotal =-10438.836 grad(E)=34.762 E(BOND)=2793.746 E(ANGL)=2306.954 | | E(DIHE)=2878.726 E(IMPR)=277.545 E(VDW )=393.734 E(ELEC)=-19211.356 | | E(HARM)=0.000 E(CDIH)=28.731 E(NCS )=0.000 E(NOE )=93.085 | | 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)=-2019.499 E(kin)=8444.748 temperature=475.425 | | Etotal =-10464.247 grad(E)=34.741 E(BOND)=2759.761 E(ANGL)=2282.717 | | E(DIHE)=2900.217 E(IMPR)=271.944 E(VDW )=351.650 E(ELEC)=-19146.964 | | E(HARM)=0.000 E(CDIH)=18.523 E(NCS )=0.000 E(NOE )=97.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.481 E(kin)=40.490 temperature=2.280 | | Etotal =44.877 grad(E)=0.244 E(BOND)=39.429 E(ANGL)=39.428 | | E(DIHE)=12.833 E(IMPR)=6.621 E(VDW )=26.443 E(ELEC)=41.587 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=7.395 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1925.040 E(kin)=8466.920 temperature=476.674 | | Etotal =-10391.960 grad(E)=34.840 E(BOND)=2769.003 E(ANGL)=2321.793 | | E(DIHE)=2898.374 E(IMPR)=282.034 E(VDW )=365.219 E(ELEC)=-19141.258 | | E(HARM)=0.000 E(CDIH)=19.449 E(NCS )=0.000 E(NOE )=93.425 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.238 E(kin)=56.897 temperature=3.203 | | Etotal =113.686 grad(E)=0.328 E(BOND)=49.004 E(ANGL)=56.468 | | E(DIHE)=15.490 E(IMPR)=15.043 E(VDW )=38.600 E(ELEC)=58.896 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=7.810 | | 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 701863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2214.144 E(kin)=8405.869 temperature=473.237 | | Etotal =-10620.013 grad(E)=34.685 E(BOND)=2740.931 E(ANGL)=2260.804 | | E(DIHE)=2863.602 E(IMPR)=271.304 E(VDW )=213.620 E(ELEC)=-19095.237 | | E(HARM)=0.000 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=111.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2084.311 E(kin)=8461.022 temperature=476.342 | | Etotal =-10545.333 grad(E)=34.685 E(BOND)=2754.309 E(ANGL)=2276.724 | | E(DIHE)=2886.137 E(IMPR)=273.871 E(VDW )=338.288 E(ELEC)=-19195.068 | | E(HARM)=0.000 E(CDIH)=16.335 E(NCS )=0.000 E(NOE )=104.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.300 E(kin)=45.974 temperature=2.588 | | Etotal =96.691 grad(E)=0.153 E(BOND)=58.206 E(ANGL)=39.011 | | E(DIHE)=12.409 E(IMPR)=7.469 E(VDW )=53.191 E(ELEC)=69.706 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=8.578 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1978.131 E(kin)=8464.954 temperature=476.563 | | Etotal =-10443.085 grad(E)=34.789 E(BOND)=2764.105 E(ANGL)=2306.770 | | E(DIHE)=2894.295 E(IMPR)=279.313 E(VDW )=356.242 E(ELEC)=-19159.194 | | E(HARM)=0.000 E(CDIH)=18.411 E(NCS )=0.000 E(NOE )=96.973 | | 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)=144.102 E(kin)=53.576 temperature=3.016 | | Etotal =130.231 grad(E)=0.292 E(BOND)=52.709 E(ANGL)=55.538 | | E(DIHE)=15.639 E(IMPR)=13.574 E(VDW )=45.799 E(ELEC)=67.643 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2194.082 E(kin)=8408.040 temperature=473.359 | | Etotal =-10602.122 grad(E)=34.722 E(BOND)=2749.345 E(ANGL)=2208.442 | | E(DIHE)=2899.311 E(IMPR)=282.721 E(VDW )=413.692 E(ELEC)=-19275.696 | | E(HARM)=0.000 E(CDIH)=25.793 E(NCS )=0.000 E(NOE )=94.270 | | 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)=-2206.882 E(kin)=8434.924 temperature=474.872 | | Etotal =-10641.806 grad(E)=34.538 E(BOND)=2733.700 E(ANGL)=2245.975 | | E(DIHE)=2898.748 E(IMPR)=270.881 E(VDW )=329.147 E(ELEC)=-19237.888 | | E(HARM)=0.000 E(CDIH)=18.236 E(NCS )=0.000 E(NOE )=99.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.826 E(kin)=43.038 temperature=2.423 | | Etotal =47.652 grad(E)=0.193 E(BOND)=39.065 E(ANGL)=34.823 | | E(DIHE)=12.740 E(IMPR)=7.246 E(VDW )=63.996 E(ELEC)=65.800 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=11.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2035.318 E(kin)=8457.446 temperature=476.140 | | Etotal =-10492.765 grad(E)=34.726 E(BOND)=2756.504 E(ANGL)=2291.571 | | E(DIHE)=2895.408 E(IMPR)=277.205 E(VDW )=349.468 E(ELEC)=-19178.868 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=97.579 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.891 E(kin)=52.773 temperature=2.971 | | Etotal =143.848 grad(E)=0.291 E(BOND)=51.367 E(ANGL)=57.528 | | E(DIHE)=15.091 E(IMPR)=12.832 E(VDW )=52.294 E(ELEC)=75.334 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=9.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.03034 -0.01901 -0.01467 ang. mom. [amu A/ps] : 55365.27324-193702.82634 164821.90090 kin. ener. [Kcal/mol] : 0.53311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2391.540 E(kin)=8080.983 temperature=454.946 | | Etotal =-10472.523 grad(E)=34.367 E(BOND)=2705.984 E(ANGL)=2268.313 | | E(DIHE)=2899.311 E(IMPR)=395.810 E(VDW )=413.692 E(ELEC)=-19275.696 | | E(HARM)=0.000 E(CDIH)=25.793 E(NCS )=0.000 E(NOE )=94.270 | | 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 702986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3035.687 E(kin)=8005.756 temperature=450.711 | | Etotal =-11041.443 grad(E)=33.571 E(BOND)=2596.073 E(ANGL)=2144.862 | | E(DIHE)=2872.818 E(IMPR)=303.391 E(VDW )=324.513 E(ELEC)=-19423.938 | | E(HARM)=0.000 E(CDIH)=21.677 E(NCS )=0.000 E(NOE )=119.162 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2821.629 E(kin)=8070.337 temperature=454.347 | | Etotal =-10891.966 grad(E)=33.689 E(BOND)=2604.012 E(ANGL)=2178.205 | | E(DIHE)=2894.292 E(IMPR)=329.657 E(VDW )=345.095 E(ELEC)=-19369.193 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=105.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.237 E(kin)=66.907 temperature=3.767 | | Etotal =167.234 grad(E)=0.338 E(BOND)=55.863 E(ANGL)=55.095 | | E(DIHE)=15.520 E(IMPR)=24.972 E(VDW )=21.336 E(ELEC)=87.101 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=8.437 | | 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 703448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3165.624 E(kin)=8000.737 temperature=450.428 | | Etotal =-11166.361 grad(E)=33.473 E(BOND)=2576.556 E(ANGL)=2149.136 | | E(DIHE)=2912.633 E(IMPR)=272.454 E(VDW )=420.892 E(ELEC)=-19615.967 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=107.033 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3168.744 E(kin)=8009.184 temperature=450.904 | | Etotal =-11177.928 grad(E)=33.288 E(BOND)=2560.649 E(ANGL)=2139.018 | | E(DIHE)=2898.096 E(IMPR)=284.081 E(VDW )=376.307 E(ELEC)=-19554.715 | | E(HARM)=0.000 E(CDIH)=15.802 E(NCS )=0.000 E(NOE )=102.835 | | 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)=62.605 E(kin)=54.271 temperature=3.055 | | Etotal =64.268 grad(E)=0.223 E(BOND)=44.411 E(ANGL)=30.095 | | E(DIHE)=12.847 E(IMPR)=5.306 E(VDW )=30.273 E(ELEC)=72.412 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=9.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2995.186 E(kin)=8039.761 temperature=452.625 | | Etotal =-11034.947 grad(E)=33.488 E(BOND)=2582.330 E(ANGL)=2158.612 | | E(DIHE)=2896.194 E(IMPR)=306.869 E(VDW )=360.701 E(ELEC)=-19461.954 | | E(HARM)=0.000 E(CDIH)=18.371 E(NCS )=0.000 E(NOE )=103.931 | | 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 100 steps ----------------------- | E(kin)+E(total)=229.640 E(kin)=68.161 temperature=3.837 | | Etotal =191.029 grad(E)=0.350 E(BOND)=54.924 E(ANGL)=48.523 | | E(DIHE)=14.373 E(IMPR)=29.072 E(VDW )=30.486 E(ELEC)=122.555 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=9.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3221.115 E(kin)=8022.751 temperature=451.668 | | Etotal =-11243.866 grad(E)=33.344 E(BOND)=2553.216 E(ANGL)=2167.739 | | E(DIHE)=2856.597 E(IMPR)=277.257 E(VDW )=490.644 E(ELEC)=-19710.180 | | E(HARM)=0.000 E(CDIH)=20.043 E(NCS )=0.000 E(NOE )=100.818 | | 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)=-3193.474 E(kin)=8001.299 temperature=450.460 | | Etotal =-11194.773 grad(E)=33.204 E(BOND)=2561.030 E(ANGL)=2145.941 | | E(DIHE)=2880.139 E(IMPR)=287.134 E(VDW )=478.217 E(ELEC)=-19667.661 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=104.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.271 E(kin)=48.607 temperature=2.737 | | Etotal =52.149 grad(E)=0.270 E(BOND)=50.568 E(ANGL)=29.529 | | E(DIHE)=18.021 E(IMPR)=9.394 E(VDW )=34.608 E(ELEC)=56.844 | | E(HARM)=0.000 E(CDIH)=4.996 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3061.282 E(kin)=8026.940 temperature=451.904 | | Etotal =-11088.222 grad(E)=33.393 E(BOND)=2575.230 E(ANGL)=2154.388 | | E(DIHE)=2890.842 E(IMPR)=300.291 E(VDW )=399.873 E(ELEC)=-19530.523 | | E(HARM)=0.000 E(CDIH)=17.473 E(NCS )=0.000 E(NOE )=104.204 | | 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 150 steps ----------------------- | E(kin)+E(total)=209.803 E(kin)=64.912 temperature=3.654 | | Etotal =175.816 grad(E)=0.352 E(BOND)=54.445 E(ANGL)=43.543 | | E(DIHE)=17.414 E(IMPR)=26.065 E(VDW )=63.935 E(ELEC)=143.156 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=8.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3221.656 E(kin)=7973.295 temperature=448.883 | | Etotal =-11194.951 grad(E)=33.288 E(BOND)=2529.234 E(ANGL)=2160.731 | | E(DIHE)=2894.390 E(IMPR)=305.247 E(VDW )=314.699 E(ELEC)=-19501.724 | | E(HARM)=0.000 E(CDIH)=8.514 E(NCS )=0.000 E(NOE )=93.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3209.307 E(kin)=7991.886 temperature=449.930 | | Etotal =-11201.193 grad(E)=33.156 E(BOND)=2552.889 E(ANGL)=2163.884 | | E(DIHE)=2886.772 E(IMPR)=298.649 E(VDW )=380.290 E(ELEC)=-19603.531 | | E(HARM)=0.000 E(CDIH)=17.843 E(NCS )=0.000 E(NOE )=102.011 | | 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)=33.261 E(kin)=56.087 temperature=3.158 | | Etotal =59.154 grad(E)=0.175 E(BOND)=50.940 E(ANGL)=34.957 | | E(DIHE)=12.143 E(IMPR)=8.753 E(VDW )=64.201 E(ELEC)=47.253 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=9.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3098.288 E(kin)=8018.176 temperature=451.410 | | Etotal =-11116.465 grad(E)=33.334 E(BOND)=2569.645 E(ANGL)=2156.762 | | E(DIHE)=2889.825 E(IMPR)=299.880 E(VDW )=394.977 E(ELEC)=-19548.775 | | E(HARM)=0.000 E(CDIH)=17.565 E(NCS )=0.000 E(NOE )=103.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.386 E(kin)=64.630 temperature=3.639 | | Etotal =162.638 grad(E)=0.333 E(BOND)=54.457 E(ANGL)=41.766 | | E(DIHE)=16.352 E(IMPR)=23.005 E(VDW )=64.561 E(ELEC)=130.107 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=8.586 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.03060 0.03164 0.04637 ang. mom. [amu A/ps] : -8469.70449 100146.61524-305114.51674 kin. ener. [Kcal/mol] : 1.45534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3551.587 E(kin)=7511.859 temperature=422.905 | | Etotal =-11063.446 grad(E)=32.945 E(BOND)=2481.737 E(ANGL)=2217.636 | | E(DIHE)=2894.390 E(IMPR)=427.345 E(VDW )=314.699 E(ELEC)=-19501.724 | | E(HARM)=0.000 E(CDIH)=8.514 E(NCS )=0.000 E(NOE )=93.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4006.182 E(kin)=7530.915 temperature=423.978 | | Etotal =-11537.097 grad(E)=32.478 E(BOND)=2451.176 E(ANGL)=2064.758 | | E(DIHE)=2896.019 E(IMPR)=314.570 E(VDW )=410.875 E(ELEC)=-19789.154 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=100.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3872.970 E(kin)=7605.647 temperature=428.185 | | Etotal =-11478.617 grad(E)=32.450 E(BOND)=2509.003 E(ANGL)=2045.402 | | E(DIHE)=2891.314 E(IMPR)=336.218 E(VDW )=316.591 E(ELEC)=-19688.227 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=95.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.222 E(kin)=74.806 temperature=4.211 | | Etotal =134.108 grad(E)=0.344 E(BOND)=41.644 E(ANGL)=58.755 | | E(DIHE)=9.928 E(IMPR)=24.152 E(VDW )=48.692 E(ELEC)=74.596 | | E(HARM)=0.000 E(CDIH)=4.975 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 707227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4193.295 E(kin)=7621.722 temperature=429.090 | | Etotal =-11815.017 grad(E)=32.165 E(BOND)=2494.581 E(ANGL)=1963.247 | | E(DIHE)=2877.887 E(IMPR)=300.394 E(VDW )=458.332 E(ELEC)=-20016.799 | | E(HARM)=0.000 E(CDIH)=12.774 E(NCS )=0.000 E(NOE )=94.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4085.867 E(kin)=7574.861 temperature=426.452 | | Etotal =-11660.728 grad(E)=32.235 E(BOND)=2486.732 E(ANGL)=2005.637 | | E(DIHE)=2873.364 E(IMPR)=307.539 E(VDW )=449.877 E(ELEC)=-19901.144 | | E(HARM)=0.000 E(CDIH)=14.834 E(NCS )=0.000 E(NOE )=102.433 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.869 E(kin)=47.150 temperature=2.654 | | Etotal =91.401 grad(E)=0.347 E(BOND)=37.634 E(ANGL)=40.585 | | E(DIHE)=5.977 E(IMPR)=8.951 E(VDW )=23.964 E(ELEC)=77.840 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=6.998 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3979.418 E(kin)=7590.254 temperature=427.319 | | Etotal =-11569.672 grad(E)=32.343 E(BOND)=2497.867 E(ANGL)=2025.520 | | E(DIHE)=2882.339 E(IMPR)=321.878 E(VDW )=383.234 E(ELEC)=-19794.686 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=99.134 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.139 E(kin)=64.393 temperature=3.625 | | Etotal =146.495 grad(E)=0.362 E(BOND)=41.222 E(ANGL)=54.267 | | E(DIHE)=12.153 E(IMPR)=23.181 E(VDW )=76.902 E(ELEC)=130.940 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=7.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4323.988 E(kin)=7556.623 temperature=425.425 | | Etotal =-11880.611 grad(E)=31.763 E(BOND)=2469.375 E(ANGL)=1883.372 | | E(DIHE)=2859.376 E(IMPR)=306.388 E(VDW )=454.588 E(ELEC)=-19973.615 | | E(HARM)=0.000 E(CDIH)=17.588 E(NCS )=0.000 E(NOE )=102.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4266.564 E(kin)=7562.207 temperature=425.740 | | Etotal =-11828.771 grad(E)=32.011 E(BOND)=2462.699 E(ANGL)=1987.787 | | E(DIHE)=2884.176 E(IMPR)=306.806 E(VDW )=463.388 E(ELEC)=-20046.230 | | E(HARM)=0.000 E(CDIH)=15.418 E(NCS )=0.000 E(NOE )=97.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.749 E(kin)=49.108 temperature=2.765 | | Etotal =59.612 grad(E)=0.419 E(BOND)=43.970 E(ANGL)=43.347 | | E(DIHE)=9.324 E(IMPR)=4.320 E(VDW )=29.516 E(ELEC)=37.113 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=5.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4075.133 E(kin)=7580.905 temperature=426.793 | | Etotal =-11656.039 grad(E)=32.232 E(BOND)=2486.144 E(ANGL)=2012.942 | | E(DIHE)=2882.952 E(IMPR)=316.854 E(VDW )=409.952 E(ELEC)=-19878.534 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=98.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.064 E(kin)=61.180 temperature=3.444 | | Etotal =174.384 grad(E)=0.412 E(BOND)=45.301 E(ANGL)=53.908 | | E(DIHE)=11.323 E(IMPR)=20.370 E(VDW )=75.238 E(ELEC)=161.091 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=6.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4293.012 E(kin)=7577.225 temperature=426.585 | | Etotal =-11870.237 grad(E)=31.718 E(BOND)=2429.999 E(ANGL)=1960.291 | | E(DIHE)=2899.296 E(IMPR)=320.596 E(VDW )=547.603 E(ELEC)=-20148.342 | | E(HARM)=0.000 E(CDIH)=18.459 E(NCS )=0.000 E(NOE )=101.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4324.369 E(kin)=7545.387 temperature=424.793 | | Etotal =-11869.755 grad(E)=31.919 E(BOND)=2456.460 E(ANGL)=1959.830 | | E(DIHE)=2890.232 E(IMPR)=313.301 E(VDW )=492.624 E(ELEC)=-20096.604 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=97.491 | | 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)=20.224 E(kin)=37.111 temperature=2.089 | | Etotal =41.738 grad(E)=0.192 E(BOND)=37.038 E(ANGL)=31.379 | | E(DIHE)=17.654 E(IMPR)=7.072 E(VDW )=26.244 E(ELEC)=50.150 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=6.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4137.442 E(kin)=7572.025 temperature=426.293 | | Etotal =-11709.468 grad(E)=32.154 E(BOND)=2478.723 E(ANGL)=1999.664 | | E(DIHE)=2884.772 E(IMPR)=315.966 E(VDW )=430.620 E(ELEC)=-19933.051 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=98.236 | | 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 200 steps ----------------------- | E(kin)+E(total)=197.086 E(kin)=58.207 temperature=3.277 | | Etotal =178.345 grad(E)=0.394 E(BOND)=45.247 E(ANGL)=54.356 | | E(DIHE)=13.565 E(IMPR)=18.058 E(VDW )=75.493 E(ELEC)=170.317 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=6.741 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.01888 -0.02421 -0.02512 ang. mom. [amu A/ps] : 94276.11864 -9817.68655 -97581.00973 kin. ener. [Kcal/mol] : 0.56037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4580.587 E(kin)=7151.013 temperature=402.590 | | Etotal =-11731.599 grad(E)=31.487 E(BOND)=2388.549 E(ANGL)=2012.140 | | E(DIHE)=2899.296 E(IMPR)=448.835 E(VDW )=547.603 E(ELEC)=-20148.342 | | E(HARM)=0.000 E(CDIH)=18.459 E(NCS )=0.000 E(NOE )=101.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5089.737 E(kin)=7113.653 temperature=400.487 | | Etotal =-12203.390 grad(E)=31.080 E(BOND)=2432.446 E(ANGL)=1894.926 | | E(DIHE)=2895.844 E(IMPR)=325.517 E(VDW )=414.880 E(ELEC)=-20290.611 | | E(HARM)=0.000 E(CDIH)=25.730 E(NCS )=0.000 E(NOE )=97.877 | | 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)=-4878.507 E(kin)=7167.276 temperature=403.506 | | Etotal =-12045.783 grad(E)=31.406 E(BOND)=2399.441 E(ANGL)=1947.981 | | E(DIHE)=2906.667 E(IMPR)=344.432 E(VDW )=493.315 E(ELEC)=-20248.903 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=94.208 | | 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)=159.444 E(kin)=44.469 temperature=2.504 | | Etotal =143.534 grad(E)=0.288 E(BOND)=38.130 E(ANGL)=50.634 | | E(DIHE)=7.861 E(IMPR)=25.423 E(VDW )=30.704 E(ELEC)=59.527 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=8.969 | | 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 713331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5233.761 E(kin)=7143.964 temperature=402.193 | | Etotal =-12377.724 grad(E)=30.907 E(BOND)=2401.703 E(ANGL)=1921.291 | | E(DIHE)=2870.212 E(IMPR)=332.895 E(VDW )=601.789 E(ELEC)=-20605.870 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=85.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5154.774 E(kin)=7123.430 temperature=401.037 | | Etotal =-12278.204 grad(E)=31.104 E(BOND)=2360.869 E(ANGL)=1935.003 | | E(DIHE)=2894.073 E(IMPR)=329.984 E(VDW )=514.950 E(ELEC)=-20420.546 | | E(HARM)=0.000 E(CDIH)=15.941 E(NCS )=0.000 E(NOE )=91.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.915 E(kin)=44.169 temperature=2.487 | | Etotal =64.516 grad(E)=0.238 E(BOND)=30.813 E(ANGL)=50.767 | | E(DIHE)=14.226 E(IMPR)=12.932 E(VDW )=61.715 E(ELEC)=120.002 | | E(HARM)=0.000 E(CDIH)=3.828 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5016.640 E(kin)=7145.353 temperature=402.272 | | Etotal =-12161.994 grad(E)=31.255 E(BOND)=2380.155 E(ANGL)=1941.492 | | E(DIHE)=2900.370 E(IMPR)=337.208 E(VDW )=504.133 E(ELEC)=-20334.725 | | E(HARM)=0.000 E(CDIH)=16.509 E(NCS )=0.000 E(NOE )=92.865 | | 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 100 steps ----------------------- | E(kin)+E(total)=181.363 E(kin)=49.445 temperature=2.784 | | Etotal =160.895 grad(E)=0.305 E(BOND)=39.669 E(ANGL)=51.114 | | E(DIHE)=13.105 E(IMPR)=21.424 E(VDW )=49.927 E(ELEC)=127.818 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=9.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5415.884 E(kin)=7083.672 temperature=398.799 | | Etotal =-12499.557 grad(E)=30.773 E(BOND)=2394.536 E(ANGL)=1893.668 | | E(DIHE)=2900.077 E(IMPR)=328.581 E(VDW )=610.852 E(ELEC)=-20735.591 | | E(HARM)=0.000 E(CDIH)=18.735 E(NCS )=0.000 E(NOE )=89.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5305.352 E(kin)=7125.814 temperature=401.172 | | Etotal =-12431.165 grad(E)=30.906 E(BOND)=2352.166 E(ANGL)=1911.699 | | E(DIHE)=2882.000 E(IMPR)=334.371 E(VDW )=614.575 E(ELEC)=-20636.300 | | E(HARM)=0.000 E(CDIH)=17.454 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 50 steps ----------------------- | E(kin)+E(total)=64.938 E(kin)=35.792 temperature=2.015 | | Etotal =77.085 grad(E)=0.211 E(BOND)=26.764 E(ANGL)=29.795 | | E(DIHE)=9.222 E(IMPR)=9.311 E(VDW )=18.465 E(ELEC)=59.637 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5112.877 E(kin)=7138.840 temperature=401.905 | | Etotal =-12251.717 grad(E)=31.139 E(BOND)=2370.825 E(ANGL)=1931.561 | | E(DIHE)=2894.247 E(IMPR)=336.262 E(VDW )=540.947 E(ELEC)=-20435.250 | | E(HARM)=0.000 E(CDIH)=16.824 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 150 steps ----------------------- | E(kin)+E(total)=204.590 E(kin)=46.279 temperature=2.605 | | Etotal =187.988 grad(E)=0.322 E(BOND)=38.235 E(ANGL)=47.275 | | E(DIHE)=14.759 E(IMPR)=18.349 E(VDW )=66.978 E(ELEC)=179.688 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=7.740 | | 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 715263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5483.269 E(kin)=7151.850 temperature=402.637 | | Etotal =-12635.120 grad(E)=30.495 E(BOND)=2310.255 E(ANGL)=1880.738 | | E(DIHE)=2859.751 E(IMPR)=334.656 E(VDW )=547.088 E(ELEC)=-20678.525 | | E(HARM)=0.000 E(CDIH)=24.303 E(NCS )=0.000 E(NOE )=86.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5451.970 E(kin)=7114.845 temperature=400.554 | | Etotal =-12566.814 grad(E)=30.728 E(BOND)=2332.158 E(ANGL)=1915.280 | | E(DIHE)=2883.318 E(IMPR)=331.728 E(VDW )=615.972 E(ELEC)=-20760.873 | | E(HARM)=0.000 E(CDIH)=20.082 E(NCS )=0.000 E(NOE )=95.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.684 E(kin)=39.094 temperature=2.201 | | Etotal =40.178 grad(E)=0.259 E(BOND)=32.320 E(ANGL)=23.927 | | E(DIHE)=16.566 E(IMPR)=12.706 E(VDW )=23.273 E(ELEC)=36.648 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5197.651 E(kin)=7132.841 temperature=401.567 | | Etotal =-12330.492 grad(E)=31.036 E(BOND)=2361.158 E(ANGL)=1927.491 | | E(DIHE)=2891.514 E(IMPR)=335.129 E(VDW )=559.703 E(ELEC)=-20516.656 | | E(HARM)=0.000 E(CDIH)=17.638 E(NCS )=0.000 E(NOE )=93.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.265 E(kin)=45.786 temperature=2.578 | | Etotal =213.364 grad(E)=0.355 E(BOND)=40.471 E(ANGL)=43.232 | | E(DIHE)=15.949 E(IMPR)=17.226 E(VDW )=67.493 E(ELEC)=210.790 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=7.377 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.02199 0.00567 0.00677 ang. mom. [amu A/ps] : -83274.82476 30520.28662-339288.14324 kin. ener. [Kcal/mol] : 0.19986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5765.370 E(kin)=6718.597 temperature=378.246 | | Etotal =-12483.967 grad(E)=30.367 E(BOND)=2272.961 E(ANGL)=1935.322 | | E(DIHE)=2859.751 E(IMPR)=468.519 E(VDW )=547.088 E(ELEC)=-20678.525 | | E(HARM)=0.000 E(CDIH)=24.303 E(NCS )=0.000 E(NOE )=86.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6370.456 E(kin)=6617.891 temperature=372.576 | | Etotal =-12988.347 grad(E)=29.982 E(BOND)=2245.489 E(ANGL)=1761.943 | | E(DIHE)=2887.218 E(IMPR)=327.841 E(VDW )=568.347 E(ELEC)=-20890.974 | | E(HARM)=0.000 E(CDIH)=18.902 E(NCS )=0.000 E(NOE )=92.887 | | 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)=-6116.046 E(kin)=6733.768 temperature=379.100 | | Etotal =-12849.814 grad(E)=30.018 E(BOND)=2243.200 E(ANGL)=1862.412 | | E(DIHE)=2870.412 E(IMPR)=346.181 E(VDW )=561.812 E(ELEC)=-20849.757 | | E(HARM)=0.000 E(CDIH)=17.054 E(NCS )=0.000 E(NOE )=98.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.874 E(kin)=53.200 temperature=2.995 | | Etotal =154.928 grad(E)=0.374 E(BOND)=32.650 E(ANGL)=56.315 | | E(DIHE)=11.848 E(IMPR)=37.907 E(VDW )=30.487 E(ELEC)=93.410 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=5.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6319.744 E(kin)=6641.960 temperature=373.931 | | Etotal =-12961.704 grad(E)=30.163 E(BOND)=2257.163 E(ANGL)=1871.077 | | E(DIHE)=2890.959 E(IMPR)=364.129 E(VDW )=552.321 E(ELEC)=-21003.671 | | E(HARM)=0.000 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=96.754 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6305.773 E(kin)=6655.523 temperature=374.695 | | Etotal =-12961.296 grad(E)=29.802 E(BOND)=2216.440 E(ANGL)=1801.430 | | E(DIHE)=2889.726 E(IMPR)=341.415 E(VDW )=575.309 E(ELEC)=-20891.932 | | E(HARM)=0.000 E(CDIH)=15.719 E(NCS )=0.000 E(NOE )=90.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.533 E(kin)=39.185 temperature=2.206 | | Etotal =44.339 grad(E)=0.285 E(BOND)=30.251 E(ANGL)=35.916 | | E(DIHE)=7.547 E(IMPR)=8.846 E(VDW )=11.810 E(ELEC)=44.443 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6210.910 E(kin)=6694.645 temperature=376.898 | | Etotal =-12905.555 grad(E)=29.910 E(BOND)=2229.820 E(ANGL)=1831.921 | | E(DIHE)=2880.069 E(IMPR)=343.798 E(VDW )=568.561 E(ELEC)=-20870.845 | | E(HARM)=0.000 E(CDIH)=16.386 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 100 steps ----------------------- | E(kin)+E(total)=156.230 E(kin)=60.938 temperature=3.431 | | Etotal =126.852 grad(E)=0.350 E(BOND)=34.200 E(ANGL)=56.217 | | E(DIHE)=13.854 E(IMPR)=27.627 E(VDW )=24.084 E(ELEC)=76.124 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=6.977 | | 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 717842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6447.145 E(kin)=6623.686 temperature=372.903 | | Etotal =-13070.831 grad(E)=29.779 E(BOND)=2203.281 E(ANGL)=1871.222 | | E(DIHE)=2881.828 E(IMPR)=306.951 E(VDW )=638.518 E(ELEC)=-21083.933 | | E(HARM)=0.000 E(CDIH)=19.181 E(NCS )=0.000 E(NOE )=92.120 | | 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)=-6422.217 E(kin)=6675.578 temperature=375.824 | | Etotal =-13097.795 grad(E)=29.692 E(BOND)=2214.090 E(ANGL)=1805.429 | | E(DIHE)=2880.884 E(IMPR)=333.341 E(VDW )=633.863 E(ELEC)=-21073.565 | | E(HARM)=0.000 E(CDIH)=12.137 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.891 E(kin)=41.653 temperature=2.345 | | Etotal =49.251 grad(E)=0.234 E(BOND)=35.587 E(ANGL)=43.279 | | E(DIHE)=3.769 E(IMPR)=17.942 E(VDW )=57.628 E(ELEC)=63.772 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6281.345 E(kin)=6688.289 temperature=376.540 | | Etotal =-12969.635 grad(E)=29.837 E(BOND)=2224.576 E(ANGL)=1823.090 | | E(DIHE)=2880.341 E(IMPR)=340.312 E(VDW )=590.328 E(ELEC)=-20938.418 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=95.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.095 E(kin)=55.989 temperature=3.152 | | Etotal =140.530 grad(E)=0.332 E(BOND)=35.452 E(ANGL)=53.733 | | E(DIHE)=11.525 E(IMPR)=25.307 E(VDW )=49.410 E(ELEC)=119.797 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=7.224 | | 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 719973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6552.235 E(kin)=6681.933 temperature=376.182 | | Etotal =-13234.167 grad(E)=29.559 E(BOND)=2152.567 E(ANGL)=1863.615 | | E(DIHE)=2866.235 E(IMPR)=340.043 E(VDW )=681.032 E(ELEC)=-21248.774 | | E(HARM)=0.000 E(CDIH)=19.775 E(NCS )=0.000 E(NOE )=91.340 | | 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)=-6538.699 E(kin)=6675.520 temperature=375.821 | | Etotal =-13214.219 grad(E)=29.565 E(BOND)=2203.705 E(ANGL)=1800.295 | | E(DIHE)=2879.145 E(IMPR)=322.113 E(VDW )=653.444 E(ELEC)=-21180.432 | | E(HARM)=0.000 E(CDIH)=16.673 E(NCS )=0.000 E(NOE )=90.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.569 E(kin)=41.461 temperature=2.334 | | Etotal =61.799 grad(E)=0.202 E(BOND)=30.714 E(ANGL)=31.765 | | E(DIHE)=9.098 E(IMPR)=13.322 E(VDW )=47.747 E(ELEC)=83.417 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=4.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6345.684 E(kin)=6685.097 temperature=376.360 | | Etotal =-13030.781 grad(E)=29.769 E(BOND)=2219.358 E(ANGL)=1817.391 | | E(DIHE)=2880.042 E(IMPR)=335.762 E(VDW )=606.107 E(ELEC)=-20998.922 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=94.084 | | 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 200 steps ----------------------- | E(kin)+E(total)=183.114 E(kin)=53.022 temperature=2.985 | | Etotal =164.264 grad(E)=0.327 E(BOND)=35.499 E(ANGL)=50.151 | | E(DIHE)=10.981 E(IMPR)=24.224 E(VDW )=56.106 E(ELEC)=153.248 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.01762 0.04978 0.04554 ang. mom. [amu A/ps] : 38772.62392 221597.59416-200139.60413 kin. ener. [Kcal/mol] : 1.73097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6914.022 E(kin)=6164.905 temperature=347.074 | | Etotal =-13078.927 grad(E)=29.516 E(BOND)=2117.496 E(ANGL)=1917.909 | | E(DIHE)=2866.235 E(IMPR)=476.060 E(VDW )=681.032 E(ELEC)=-21248.774 | | E(HARM)=0.000 E(CDIH)=19.775 E(NCS )=0.000 E(NOE )=91.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7277.346 E(kin)=6197.887 temperature=348.931 | | Etotal =-13475.233 grad(E)=28.680 E(BOND)=2113.866 E(ANGL)=1688.321 | | E(DIHE)=2884.604 E(IMPR)=318.416 E(VDW )=590.409 E(ELEC)=-21182.173 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=99.135 | | 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)=-7119.688 E(kin)=6260.868 temperature=352.477 | | Etotal =-13380.555 grad(E)=29.196 E(BOND)=2126.976 E(ANGL)=1757.327 | | E(DIHE)=2883.548 E(IMPR)=355.160 E(VDW )=583.449 E(ELEC)=-21193.315 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=89.812 | | 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)=119.486 E(kin)=41.654 temperature=2.345 | | Etotal =110.460 grad(E)=0.259 E(BOND)=48.547 E(ANGL)=45.396 | | E(DIHE)=7.849 E(IMPR)=36.547 E(VDW )=61.346 E(ELEC)=50.533 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=5.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7435.662 E(kin)=6284.724 temperature=353.820 | | Etotal =-13720.386 grad(E)=28.685 E(BOND)=2116.252 E(ANGL)=1695.621 | | E(DIHE)=2896.208 E(IMPR)=338.766 E(VDW )=634.434 E(ELEC)=-21504.709 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=93.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7304.200 E(kin)=6239.342 temperature=351.265 | | Etotal =-13543.542 grad(E)=29.004 E(BOND)=2120.530 E(ANGL)=1718.755 | | E(DIHE)=2881.810 E(IMPR)=324.763 E(VDW )=661.060 E(ELEC)=-21357.298 | | E(HARM)=0.000 E(CDIH)=12.770 E(NCS )=0.000 E(NOE )=94.069 | | 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)=59.591 E(kin)=37.285 temperature=2.099 | | Etotal =83.670 grad(E)=0.254 E(BOND)=40.562 E(ANGL)=22.289 | | E(DIHE)=8.631 E(IMPR)=11.849 E(VDW )=28.517 E(ELEC)=100.737 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=5.085 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7211.944 E(kin)=6250.105 temperature=351.871 | | Etotal =-13462.049 grad(E)=29.100 E(BOND)=2123.753 E(ANGL)=1738.041 | | E(DIHE)=2882.679 E(IMPR)=339.962 E(VDW )=622.255 E(ELEC)=-21275.306 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=91.941 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.004 E(kin)=40.969 temperature=2.306 | | Etotal =127.445 grad(E)=0.274 E(BOND)=44.849 E(ANGL)=40.630 | | E(DIHE)=8.295 E(IMPR)=31.130 E(VDW )=61.597 E(ELEC)=114.339 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=5.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7576.862 E(kin)=6224.567 temperature=350.433 | | Etotal =-13801.429 grad(E)=28.702 E(BOND)=2120.758 E(ANGL)=1684.343 | | E(DIHE)=2882.821 E(IMPR)=326.590 E(VDW )=811.218 E(ELEC)=-21736.095 | | E(HARM)=0.000 E(CDIH)=13.784 E(NCS )=0.000 E(NOE )=95.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7511.451 E(kin)=6233.290 temperature=350.924 | | Etotal =-13744.741 grad(E)=28.735 E(BOND)=2097.348 E(ANGL)=1699.943 | | E(DIHE)=2883.186 E(IMPR)=324.567 E(VDW )=731.714 E(ELEC)=-21583.814 | | E(HARM)=0.000 E(CDIH)=12.780 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 50 steps ----------------------- | E(kin)+E(total)=40.656 E(kin)=29.858 temperature=1.681 | | Etotal =49.298 grad(E)=0.168 E(BOND)=37.268 E(ANGL)=27.827 | | E(DIHE)=8.230 E(IMPR)=14.242 E(VDW )=68.576 E(ELEC)=97.541 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=7.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7311.780 E(kin)=6244.500 temperature=351.555 | | Etotal =-13556.279 grad(E)=28.978 E(BOND)=2114.951 E(ANGL)=1725.342 | | E(DIHE)=2882.848 E(IMPR)=334.830 E(VDW )=658.741 E(ELEC)=-21378.142 | | E(HARM)=0.000 E(CDIH)=14.012 E(NCS )=0.000 E(NOE )=91.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.171 E(kin)=38.457 temperature=2.165 | | Etotal =171.456 grad(E)=0.298 E(BOND)=44.259 E(ANGL)=41.002 | | E(DIHE)=8.277 E(IMPR)=27.682 E(VDW )=82.216 E(ELEC)=181.762 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7549.156 E(kin)=6240.687 temperature=351.340 | | Etotal =-13789.843 grad(E)=28.523 E(BOND)=2131.632 E(ANGL)=1689.665 | | E(DIHE)=2858.965 E(IMPR)=320.326 E(VDW )=757.109 E(ELEC)=-21665.497 | | E(HARM)=0.000 E(CDIH)=19.357 E(NCS )=0.000 E(NOE )=98.599 | | 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)=-7585.819 E(kin)=6213.050 temperature=349.785 | | Etotal =-13798.869 grad(E)=28.650 E(BOND)=2089.682 E(ANGL)=1683.450 | | E(DIHE)=2870.300 E(IMPR)=330.476 E(VDW )=769.643 E(ELEC)=-21662.363 | | E(HARM)=0.000 E(CDIH)=18.681 E(NCS )=0.000 E(NOE )=101.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.301 E(kin)=31.283 temperature=1.761 | | Etotal =34.109 grad(E)=0.142 E(BOND)=34.413 E(ANGL)=29.548 | | E(DIHE)=12.668 E(IMPR)=11.333 E(VDW )=18.912 E(ELEC)=36.611 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=8.833 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7380.289 E(kin)=6236.638 temperature=351.112 | | Etotal =-13616.927 grad(E)=28.896 E(BOND)=2108.634 E(ANGL)=1714.869 | | E(DIHE)=2879.711 E(IMPR)=333.742 E(VDW )=686.467 E(ELEC)=-21449.198 | | E(HARM)=0.000 E(CDIH)=15.179 E(NCS )=0.000 E(NOE )=93.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.436 E(kin)=39.234 temperature=2.209 | | Etotal =182.683 grad(E)=0.303 E(BOND)=43.416 E(ANGL)=42.523 | | E(DIHE)=11.001 E(IMPR)=24.706 E(VDW )=86.401 E(ELEC)=200.648 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=8.456 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.01711 -0.01911 -0.00105 ang. mom. [amu A/ps] : -73584.13038 162325.73025 63426.27870 kin. ener. [Kcal/mol] : 0.23457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7826.158 E(kin)=5821.291 temperature=327.729 | | Etotal =-13647.449 grad(E)=28.582 E(BOND)=2097.232 E(ANGL)=1738.330 | | E(DIHE)=2858.965 E(IMPR)=448.457 E(VDW )=757.109 E(ELEC)=-21665.497 | | E(HARM)=0.000 E(CDIH)=19.357 E(NCS )=0.000 E(NOE )=98.599 | | 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 731374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8396.974 E(kin)=5748.833 temperature=323.650 | | Etotal =-14145.807 grad(E)=27.935 E(BOND)=2070.611 E(ANGL)=1618.217 | | E(DIHE)=2894.671 E(IMPR)=313.842 E(VDW )=757.310 E(ELEC)=-21911.831 | | E(HARM)=0.000 E(CDIH)=12.197 E(NCS )=0.000 E(NOE )=99.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8190.370 E(kin)=5841.382 temperature=328.860 | | Etotal =-14031.752 grad(E)=27.998 E(BOND)=2026.170 E(ANGL)=1649.294 | | E(DIHE)=2874.315 E(IMPR)=335.767 E(VDW )=729.514 E(ELEC)=-21760.930 | | E(HARM)=0.000 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=98.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.537 E(kin)=51.285 temperature=2.887 | | Etotal =155.087 grad(E)=0.301 E(BOND)=43.387 E(ANGL)=49.160 | | E(DIHE)=11.705 E(IMPR)=35.631 E(VDW )=28.719 E(ELEC)=89.809 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=4.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8471.560 E(kin)=5806.017 temperature=326.869 | | Etotal =-14277.577 grad(E)=27.688 E(BOND)=2023.422 E(ANGL)=1614.430 | | E(DIHE)=2898.150 E(IMPR)=280.446 E(VDW )=771.482 E(ELEC)=-21977.865 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=97.447 | | 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)=-8432.340 E(kin)=5783.432 temperature=325.598 | | Etotal =-14215.773 grad(E)=27.794 E(BOND)=2008.285 E(ANGL)=1606.853 | | E(DIHE)=2895.188 E(IMPR)=305.561 E(VDW )=816.216 E(ELEC)=-21953.749 | | E(HARM)=0.000 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=91.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.257 E(kin)=36.024 temperature=2.028 | | Etotal =48.128 grad(E)=0.293 E(BOND)=45.431 E(ANGL)=28.708 | | E(DIHE)=8.592 E(IMPR)=16.268 E(VDW )=32.473 E(ELEC)=57.761 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=5.308 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8311.355 E(kin)=5812.407 temperature=327.229 | | Etotal =-14123.762 grad(E)=27.896 E(BOND)=2017.228 E(ANGL)=1628.074 | | E(DIHE)=2884.752 E(IMPR)=320.664 E(VDW )=772.865 E(ELEC)=-21857.339 | | E(HARM)=0.000 E(CDIH)=14.850 E(NCS )=0.000 E(NOE )=95.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.712 E(kin)=52.948 temperature=2.981 | | Etotal =147.139 grad(E)=0.314 E(BOND)=45.312 E(ANGL)=45.505 | | E(DIHE)=14.640 E(IMPR)=31.547 E(VDW )=53.094 E(ELEC)=122.457 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=5.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8555.069 E(kin)=5790.972 temperature=326.022 | | Etotal =-14346.040 grad(E)=27.415 E(BOND)=2010.544 E(ANGL)=1554.823 | | E(DIHE)=2876.576 E(IMPR)=307.747 E(VDW )=834.287 E(ELEC)=-22035.600 | | E(HARM)=0.000 E(CDIH)=12.890 E(NCS )=0.000 E(NOE )=92.692 | | 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)=-8542.387 E(kin)=5782.165 temperature=325.526 | | Etotal =-14324.553 grad(E)=27.655 E(BOND)=2005.325 E(ANGL)=1597.158 | | E(DIHE)=2884.478 E(IMPR)=294.727 E(VDW )=796.278 E(ELEC)=-22009.315 | | E(HARM)=0.000 E(CDIH)=11.411 E(NCS )=0.000 E(NOE )=95.386 | | 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)=24.866 E(kin)=38.738 temperature=2.181 | | Etotal =40.886 grad(E)=0.341 E(BOND)=42.309 E(ANGL)=32.986 | | E(DIHE)=8.808 E(IMPR)=7.880 E(VDW )=47.629 E(ELEC)=55.575 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8388.366 E(kin)=5802.327 temperature=326.661 | | Etotal =-14190.692 grad(E)=27.816 E(BOND)=2013.260 E(ANGL)=1617.768 | | E(DIHE)=2884.660 E(IMPR)=312.018 E(VDW )=780.669 E(ELEC)=-21907.998 | | E(HARM)=0.000 E(CDIH)=13.704 E(NCS )=0.000 E(NOE )=95.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.646 E(kin)=50.719 temperature=2.855 | | Etotal =154.757 grad(E)=0.343 E(BOND)=44.687 E(ANGL)=44.222 | | E(DIHE)=12.991 E(IMPR)=28.874 E(VDW )=52.510 E(ELEC)=127.119 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=5.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8609.650 E(kin)=5849.685 temperature=329.328 | | Etotal =-14459.335 grad(E)=27.023 E(BOND)=1994.472 E(ANGL)=1547.545 | | E(DIHE)=2887.497 E(IMPR)=290.879 E(VDW )=877.769 E(ELEC)=-22179.836 | | E(HARM)=0.000 E(CDIH)=13.914 E(NCS )=0.000 E(NOE )=108.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8587.036 E(kin)=5780.534 temperature=325.435 | | Etotal =-14367.570 grad(E)=27.571 E(BOND)=1993.957 E(ANGL)=1593.468 | | E(DIHE)=2891.795 E(IMPR)=309.861 E(VDW )=856.284 E(ELEC)=-22117.621 | | E(HARM)=0.000 E(CDIH)=10.372 E(NCS )=0.000 E(NOE )=94.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.202 E(kin)=46.174 temperature=2.600 | | Etotal =52.887 grad(E)=0.307 E(BOND)=39.923 E(ANGL)=36.033 | | E(DIHE)=11.021 E(IMPR)=13.843 E(VDW )=37.230 E(ELEC)=55.583 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=5.531 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8438.033 E(kin)=5796.879 temperature=326.355 | | Etotal =-14234.912 grad(E)=27.755 E(BOND)=2008.434 E(ANGL)=1611.693 | | E(DIHE)=2886.444 E(IMPR)=311.479 E(VDW )=799.573 E(ELEC)=-21960.404 | | E(HARM)=0.000 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=94.998 | | 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 200 steps ----------------------- | E(kin)+E(total)=180.731 E(kin)=50.511 temperature=2.844 | | Etotal =156.613 grad(E)=0.350 E(BOND)=44.340 E(ANGL)=43.612 | | E(DIHE)=12.903 E(IMPR)=25.962 E(VDW )=59.047 E(ELEC)=145.365 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=5.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00915 -0.02952 0.00203 ang. mom. [amu A/ps] : 190845.06325-161085.82972-315526.86079 kin. ener. [Kcal/mol] : 0.34160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9003.489 E(kin)=5330.959 temperature=300.124 | | Etotal =-14334.448 grad(E)=27.104 E(BOND)=1959.201 E(ANGL)=1594.334 | | E(DIHE)=2887.497 E(IMPR)=404.248 E(VDW )=877.769 E(ELEC)=-22179.836 | | E(HARM)=0.000 E(CDIH)=13.914 E(NCS )=0.000 E(NOE )=108.425 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9484.041 E(kin)=5368.057 temperature=302.213 | | Etotal =-14852.098 grad(E)=26.748 E(BOND)=1943.893 E(ANGL)=1479.344 | | E(DIHE)=2882.277 E(IMPR)=280.149 E(VDW )=860.674 E(ELEC)=-22404.054 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=95.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9282.213 E(kin)=5389.574 temperature=303.424 | | Etotal =-14671.787 grad(E)=26.717 E(BOND)=1928.585 E(ANGL)=1518.937 | | E(DIHE)=2895.811 E(IMPR)=315.278 E(VDW )=859.257 E(ELEC)=-22295.185 | | E(HARM)=0.000 E(CDIH)=12.543 E(NCS )=0.000 E(NOE )=92.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.807 E(kin)=40.695 temperature=2.291 | | Etotal =139.138 grad(E)=0.298 E(BOND)=37.818 E(ANGL)=43.138 | | E(DIHE)=6.539 E(IMPR)=22.350 E(VDW )=15.611 E(ELEC)=62.688 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=5.997 | | 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 736651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9594.860 E(kin)=5345.131 temperature=300.922 | | Etotal =-14939.991 grad(E)=26.434 E(BOND)=1870.357 E(ANGL)=1522.730 | | E(DIHE)=2897.897 E(IMPR)=302.890 E(VDW )=879.002 E(ELEC)=-22519.279 | | E(HARM)=0.000 E(CDIH)=18.828 E(NCS )=0.000 E(NOE )=87.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9555.339 E(kin)=5341.317 temperature=300.707 | | Etotal =-14896.656 grad(E)=26.376 E(BOND)=1900.079 E(ANGL)=1471.574 | | E(DIHE)=2891.662 E(IMPR)=289.937 E(VDW )=867.283 E(ELEC)=-22423.768 | | E(HARM)=0.000 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=94.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.228 E(kin)=37.426 temperature=2.107 | | Etotal =37.645 grad(E)=0.149 E(BOND)=31.251 E(ANGL)=22.334 | | E(DIHE)=6.502 E(IMPR)=13.114 E(VDW )=24.686 E(ELEC)=49.516 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9418.776 E(kin)=5365.446 temperature=302.066 | | Etotal =-14784.222 grad(E)=26.546 E(BOND)=1914.332 E(ANGL)=1495.256 | | E(DIHE)=2893.736 E(IMPR)=302.608 E(VDW )=863.270 E(ELEC)=-22359.476 | | E(HARM)=0.000 E(CDIH)=12.088 E(NCS )=0.000 E(NOE )=93.965 | | 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 100 steps ----------------------- | E(kin)+E(total)=173.977 E(kin)=45.941 temperature=2.586 | | Etotal =151.756 grad(E)=0.290 E(BOND)=37.504 E(ANGL)=41.721 | | E(DIHE)=6.843 E(IMPR)=22.277 E(VDW )=21.039 E(ELEC)=85.582 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=5.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9744.411 E(kin)=5343.999 temperature=300.858 | | Etotal =-15088.409 grad(E)=26.052 E(BOND)=1893.601 E(ANGL)=1453.507 | | E(DIHE)=2891.669 E(IMPR)=273.159 E(VDW )=873.202 E(ELEC)=-22586.166 | | E(HARM)=0.000 E(CDIH)=11.982 E(NCS )=0.000 E(NOE )=100.636 | | 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)=-9695.402 E(kin)=5346.280 temperature=300.987 | | Etotal =-15041.682 grad(E)=26.216 E(BOND)=1882.226 E(ANGL)=1474.926 | | E(DIHE)=2890.077 E(IMPR)=289.981 E(VDW )=896.270 E(ELEC)=-22580.814 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=92.085 | | 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)=45.011 E(kin)=31.704 temperature=1.785 | | Etotal =44.858 grad(E)=0.187 E(BOND)=31.912 E(ANGL)=18.562 | | E(DIHE)=9.221 E(IMPR)=12.548 E(VDW )=22.889 E(ELEC)=28.940 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=8.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9510.985 E(kin)=5359.057 temperature=301.706 | | Etotal =-14870.042 grad(E)=26.436 E(BOND)=1903.630 E(ANGL)=1488.479 | | E(DIHE)=2892.516 E(IMPR)=298.399 E(VDW )=874.270 E(ELEC)=-22433.256 | | E(HARM)=0.000 E(CDIH)=12.581 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.574 E(kin)=42.705 temperature=2.404 | | Etotal =175.369 grad(E)=0.304 E(BOND)=38.810 E(ANGL)=36.975 | | E(DIHE)=7.908 E(IMPR)=20.464 E(VDW )=26.678 E(ELEC)=126.684 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=6.847 | | 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 739759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9742.039 E(kin)=5313.147 temperature=299.121 | | Etotal =-15055.186 grad(E)=26.034 E(BOND)=1899.542 E(ANGL)=1453.633 | | E(DIHE)=2853.295 E(IMPR)=286.972 E(VDW )=850.136 E(ELEC)=-22502.986 | | E(HARM)=0.000 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=91.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9728.390 E(kin)=5327.744 temperature=299.943 | | Etotal =-15056.135 grad(E)=26.199 E(BOND)=1880.019 E(ANGL)=1458.982 | | E(DIHE)=2865.702 E(IMPR)=288.676 E(VDW )=851.648 E(ELEC)=-22509.511 | | E(HARM)=0.000 E(CDIH)=12.866 E(NCS )=0.000 E(NOE )=95.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.431 E(kin)=31.655 temperature=1.782 | | Etotal =33.078 grad(E)=0.165 E(BOND)=23.808 E(ANGL)=20.688 | | E(DIHE)=8.931 E(IMPR)=13.044 E(VDW )=23.124 E(ELEC)=31.324 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=6.929 | | 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)=-9565.336 E(kin)=5351.229 temperature=301.265 | | Etotal =-14916.565 grad(E)=26.377 E(BOND)=1897.727 E(ANGL)=1481.105 | | E(DIHE)=2885.813 E(IMPR)=295.968 E(VDW )=868.614 E(ELEC)=-22452.320 | | E(HARM)=0.000 E(CDIH)=12.653 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 200 steps ----------------------- | E(kin)+E(total)=193.216 E(kin)=42.452 temperature=2.390 | | Etotal =172.720 grad(E)=0.294 E(BOND)=37.093 E(ANGL)=35.993 | | E(DIHE)=14.201 E(IMPR)=19.348 E(VDW )=27.630 E(ELEC)=115.638 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=6.930 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00889 0.03339 -0.00460 ang. mom. [amu A/ps] : 70453.56816 -8867.63963-162807.94489 kin. ener. [Kcal/mol] : 0.43261 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10130.220 E(kin)=4816.169 temperature=271.142 | | Etotal =-14946.389 grad(E)=26.248 E(BOND)=1867.999 E(ANGL)=1499.114 | | E(DIHE)=2853.295 E(IMPR)=381.830 E(VDW )=850.136 E(ELEC)=-22502.986 | | E(HARM)=0.000 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=91.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10541.596 E(kin)=4984.062 temperature=280.595 | | Etotal =-15525.658 grad(E)=25.235 E(BOND)=1781.894 E(ANGL)=1366.495 | | E(DIHE)=2874.684 E(IMPR)=252.332 E(VDW )=896.562 E(ELEC)=-22808.274 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=103.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10361.720 E(kin)=4937.885 temperature=277.995 | | Etotal =-15299.604 grad(E)=25.996 E(BOND)=1832.748 E(ANGL)=1407.997 | | E(DIHE)=2867.342 E(IMPR)=290.499 E(VDW )=889.529 E(ELEC)=-22697.158 | | E(HARM)=0.000 E(CDIH)=9.881 E(NCS )=0.000 E(NOE )=99.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.850 E(kin)=47.352 temperature=2.666 | | Etotal =139.839 grad(E)=0.336 E(BOND)=28.641 E(ANGL)=41.702 | | E(DIHE)=6.854 E(IMPR)=23.727 E(VDW )=27.679 E(ELEC)=105.449 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=7.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10668.216 E(kin)=4922.412 temperature=277.124 | | Etotal =-15590.628 grad(E)=25.871 E(BOND)=1764.513 E(ANGL)=1380.933 | | E(DIHE)=2884.471 E(IMPR)=249.347 E(VDW )=1040.702 E(ELEC)=-23018.006 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=93.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10620.953 E(kin)=4901.292 temperature=275.935 | | Etotal =-15522.245 grad(E)=25.638 E(BOND)=1813.687 E(ANGL)=1372.822 | | E(DIHE)=2873.163 E(IMPR)=277.187 E(VDW )=968.634 E(ELEC)=-22930.319 | | E(HARM)=0.000 E(CDIH)=12.160 E(NCS )=0.000 E(NOE )=90.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.259 E(kin)=36.891 temperature=2.077 | | Etotal =52.071 grad(E)=0.389 E(BOND)=28.431 E(ANGL)=28.842 | | E(DIHE)=9.412 E(IMPR)=13.480 E(VDW )=41.293 E(ELEC)=68.313 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=5.063 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10491.336 E(kin)=4919.588 temperature=276.965 | | Etotal =-15410.925 grad(E)=25.817 E(BOND)=1823.218 E(ANGL)=1390.410 | | E(DIHE)=2870.253 E(IMPR)=283.843 E(VDW )=929.082 E(ELEC)=-22813.739 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=94.988 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.270 E(kin)=46.221 temperature=2.602 | | Etotal =153.380 grad(E)=0.405 E(BOND)=30.086 E(ANGL)=39.935 | | E(DIHE)=8.732 E(IMPR)=20.412 E(VDW )=52.915 E(ELEC)=146.574 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=8.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10762.562 E(kin)=4873.623 temperature=274.377 | | Etotal =-15636.185 grad(E)=25.613 E(BOND)=1793.206 E(ANGL)=1328.448 | | E(DIHE)=2867.648 E(IMPR)=270.579 E(VDW )=997.949 E(ELEC)=-22993.096 | | E(HARM)=0.000 E(CDIH)=11.434 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10751.231 E(kin)=4895.516 temperature=275.610 | | Etotal =-15646.747 grad(E)=25.452 E(BOND)=1800.412 E(ANGL)=1339.080 | | E(DIHE)=2875.146 E(IMPR)=278.001 E(VDW )=1000.924 E(ELEC)=-23047.519 | | E(HARM)=0.000 E(CDIH)=11.285 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)=30.730 E(kin)=44.003 temperature=2.477 | | Etotal =48.734 grad(E)=0.418 E(BOND)=30.583 E(ANGL)=28.101 | | E(DIHE)=5.851 E(IMPR)=12.630 E(VDW )=33.608 E(ELEC)=40.341 | | E(HARM)=0.000 E(CDIH)=2.352 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 150 steps ----------------------------- | E(kin)+E(total)=-10577.968 E(kin)=4911.564 temperature=276.513 | | Etotal =-15489.532 grad(E)=25.695 E(BOND)=1815.616 E(ANGL)=1373.300 | | E(DIHE)=2871.884 E(IMPR)=281.896 E(VDW )=953.029 E(ELEC)=-22891.665 | | E(HARM)=0.000 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=95.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.936 E(kin)=46.887 temperature=2.640 | | Etotal =169.804 grad(E)=0.444 E(BOND)=32.106 E(ANGL)=43.725 | | E(DIHE)=8.220 E(IMPR)=18.399 E(VDW )=58.225 E(ELEC)=164.348 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10842.182 E(kin)=4991.575 temperature=281.017 | | Etotal =-15833.757 grad(E)=24.727 E(BOND)=1772.367 E(ANGL)=1304.607 | | E(DIHE)=2887.841 E(IMPR)=259.729 E(VDW )=1054.625 E(ELEC)=-23205.168 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=79.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10778.802 E(kin)=4895.397 temperature=275.603 | | Etotal =-15674.199 grad(E)=25.446 E(BOND)=1797.979 E(ANGL)=1349.720 | | E(DIHE)=2884.495 E(IMPR)=275.419 E(VDW )=1021.413 E(ELEC)=-23107.693 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=92.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.305 E(kin)=40.340 temperature=2.271 | | Etotal =57.167 grad(E)=0.365 E(BOND)=29.175 E(ANGL)=24.712 | | E(DIHE)=4.926 E(IMPR)=10.428 E(VDW )=24.301 E(ELEC)=54.139 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=7.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10628.176 E(kin)=4907.523 temperature=276.285 | | Etotal =-15535.699 grad(E)=25.633 E(BOND)=1811.206 E(ANGL)=1367.405 | | E(DIHE)=2875.037 E(IMPR)=280.277 E(VDW )=970.125 E(ELEC)=-22945.672 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=94.649 | | 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 200 steps ----------------------- | E(kin)+E(total)=182.917 E(kin)=45.877 temperature=2.583 | | Etotal =169.813 grad(E)=0.439 E(BOND)=32.314 E(ANGL)=41.120 | | E(DIHE)=9.304 E(IMPR)=16.998 E(VDW )=59.725 E(ELEC)=172.455 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=7.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.00674 0.01030 0.03389 ang. mom. [amu A/ps] : 100473.37109 119152.40631 143102.42341 kin. ener. [Kcal/mol] : 0.46299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11241.837 E(kin)=4493.076 temperature=252.953 | | Etotal =-15734.913 grad(E)=25.083 E(BOND)=1743.642 E(ANGL)=1346.805 | | E(DIHE)=2887.841 E(IMPR)=345.099 E(VDW )=1054.625 E(ELEC)=-23205.168 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=79.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11697.532 E(kin)=4437.312 temperature=249.813 | | Etotal =-16134.845 grad(E)=24.568 E(BOND)=1714.909 E(ANGL)=1254.853 | | E(DIHE)=2887.662 E(IMPR)=255.533 E(VDW )=1036.710 E(ELEC)=-23387.271 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=90.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11507.014 E(kin)=4495.427 temperature=253.085 | | Etotal =-16002.441 grad(E)=24.813 E(BOND)=1719.251 E(ANGL)=1269.276 | | E(DIHE)=2886.674 E(IMPR)=268.378 E(VDW )=994.458 E(ELEC)=-23244.855 | | E(HARM)=0.000 E(CDIH)=11.366 E(NCS )=0.000 E(NOE )=93.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.652 E(kin)=31.520 temperature=1.775 | | Etotal =117.052 grad(E)=0.285 E(BOND)=31.027 E(ANGL)=32.587 | | E(DIHE)=3.749 E(IMPR)=14.730 E(VDW )=21.749 E(ELEC)=72.533 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=5.991 | | 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 750731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11786.610 E(kin)=4415.802 temperature=248.602 | | Etotal =-16202.412 grad(E)=24.597 E(BOND)=1690.207 E(ANGL)=1265.421 | | E(DIHE)=2865.911 E(IMPR)=257.732 E(VDW )=1136.784 E(ELEC)=-23518.147 | | E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=89.037 | | 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)=-11770.000 E(kin)=4451.402 temperature=250.607 | | Etotal =-16221.402 grad(E)=24.465 E(BOND)=1698.398 E(ANGL)=1222.931 | | E(DIHE)=2879.111 E(IMPR)=265.953 E(VDW )=1056.724 E(ELEC)=-23449.223 | | E(HARM)=0.000 E(CDIH)=11.197 E(NCS )=0.000 E(NOE )=93.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.173 E(kin)=25.872 temperature=1.457 | | Etotal =25.777 grad(E)=0.126 E(BOND)=24.719 E(ANGL)=24.891 | | E(DIHE)=9.695 E(IMPR)=10.928 E(VDW )=31.490 E(ELEC)=40.786 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=4.525 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11638.507 E(kin)=4473.415 temperature=251.846 | | Etotal =-16111.922 grad(E)=24.639 E(BOND)=1708.824 E(ANGL)=1246.104 | | E(DIHE)=2882.892 E(IMPR)=267.165 E(VDW )=1025.591 E(ELEC)=-23347.039 | | E(HARM)=0.000 E(CDIH)=11.282 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.832 E(kin)=36.277 temperature=2.042 | | Etotal =138.452 grad(E)=0.281 E(BOND)=29.926 E(ANGL)=37.117 | | E(DIHE)=8.266 E(IMPR)=13.026 E(VDW )=41.250 E(ELEC)=117.915 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=5.315 | | 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 752746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11822.782 E(kin)=4432.704 temperature=249.554 | | Etotal =-16255.486 grad(E)=24.527 E(BOND)=1669.249 E(ANGL)=1247.408 | | E(DIHE)=2898.498 E(IMPR)=260.019 E(VDW )=1094.389 E(ELEC)=-23526.967 | | E(HARM)=0.000 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=94.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11812.899 E(kin)=4445.520 temperature=250.276 | | Etotal =-16258.419 grad(E)=24.378 E(BOND)=1695.714 E(ANGL)=1212.819 | | E(DIHE)=2885.213 E(IMPR)=256.048 E(VDW )=1106.303 E(ELEC)=-23519.899 | | E(HARM)=0.000 E(CDIH)=12.212 E(NCS )=0.000 E(NOE )=93.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.865 E(kin)=24.975 temperature=1.406 | | Etotal =32.242 grad(E)=0.201 E(BOND)=25.627 E(ANGL)=22.756 | | E(DIHE)=9.991 E(IMPR)=8.377 E(VDW )=26.152 E(ELEC)=22.212 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=2.577 | | 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)=-11696.637 E(kin)=4464.117 temperature=251.322 | | Etotal =-16160.754 grad(E)=24.552 E(BOND)=1704.454 E(ANGL)=1235.009 | | E(DIHE)=2883.666 E(IMPR)=263.460 E(VDW )=1052.495 E(ELEC)=-23404.659 | | E(HARM)=0.000 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=93.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.922 E(kin)=35.471 temperature=1.997 | | Etotal =133.772 grad(E)=0.285 E(BOND)=29.226 E(ANGL)=36.569 | | E(DIHE)=8.945 E(IMPR)=12.805 E(VDW )=53.009 E(ELEC)=126.782 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11923.932 E(kin)=4468.404 temperature=251.564 | | Etotal =-16392.336 grad(E)=24.111 E(BOND)=1631.072 E(ANGL)=1225.523 | | E(DIHE)=2874.335 E(IMPR)=267.734 E(VDW )=1058.929 E(ELEC)=-23560.354 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=93.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11875.889 E(kin)=4453.233 temperature=250.710 | | Etotal =-16329.122 grad(E)=24.293 E(BOND)=1689.351 E(ANGL)=1224.511 | | E(DIHE)=2883.058 E(IMPR)=264.952 E(VDW )=1102.956 E(ELEC)=-23603.580 | | E(HARM)=0.000 E(CDIH)=13.663 E(NCS )=0.000 E(NOE )=95.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.450 E(kin)=22.223 temperature=1.251 | | Etotal =41.832 grad(E)=0.161 E(BOND)=25.560 E(ANGL)=22.627 | | E(DIHE)=8.513 E(IMPR)=8.443 E(VDW )=38.129 E(ELEC)=47.399 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=5.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11741.450 E(kin)=4461.396 temperature=251.169 | | Etotal =-16202.846 grad(E)=24.487 E(BOND)=1700.678 E(ANGL)=1232.384 | | E(DIHE)=2883.514 E(IMPR)=263.833 E(VDW )=1065.110 E(ELEC)=-23454.390 | | E(HARM)=0.000 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=93.915 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.618 E(kin)=33.004 temperature=1.858 | | Etotal =138.470 grad(E)=0.283 E(BOND)=29.098 E(ANGL)=33.935 | | E(DIHE)=8.843 E(IMPR)=11.883 E(VDW )=54.299 E(ELEC)=141.550 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=4.986 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00017 0.00809 -0.00922 ang. mom. [amu A/ps] : 243727.38804 26625.85007-118837.08833 kin. ener. [Kcal/mol] : 0.05355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12299.463 E(kin)=3995.484 temperature=224.939 | | Etotal =-16294.946 grad(E)=24.799 E(BOND)=1608.136 E(ANGL)=1264.564 | | E(DIHE)=2874.335 E(IMPR)=349.019 E(VDW )=1058.929 E(ELEC)=-23560.354 | | E(HARM)=0.000 E(CDIH)=16.794 E(NCS )=0.000 E(NOE )=93.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12761.749 E(kin)=4044.978 temperature=227.726 | | Etotal =-16806.727 grad(E)=23.657 E(BOND)=1591.132 E(ANGL)=1155.224 | | E(DIHE)=2871.162 E(IMPR)=250.356 E(VDW )=1161.222 E(ELEC)=-23942.226 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=94.212 | | 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)=-12577.823 E(kin)=4053.537 temperature=228.207 | | Etotal =-16631.360 grad(E)=24.163 E(BOND)=1631.585 E(ANGL)=1161.284 | | E(DIHE)=2873.936 E(IMPR)=267.132 E(VDW )=1076.467 E(ELEC)=-23754.221 | | E(HARM)=0.000 E(CDIH)=13.764 E(NCS )=0.000 E(NOE )=98.692 | | 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)=157.032 E(kin)=33.243 temperature=1.872 | | Etotal =139.918 grad(E)=0.255 E(BOND)=31.954 E(ANGL)=34.401 | | E(DIHE)=4.473 E(IMPR)=15.393 E(VDW )=37.258 E(ELEC)=129.642 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12910.710 E(kin)=3995.608 temperature=224.946 | | Etotal =-16906.318 grad(E)=23.674 E(BOND)=1600.336 E(ANGL)=1131.897 | | E(DIHE)=2865.968 E(IMPR)=255.432 E(VDW )=1214.691 E(ELEC)=-24075.270 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=88.927 | | 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)=-12848.235 E(kin)=4014.153 temperature=225.990 | | Etotal =-16862.387 grad(E)=23.750 E(BOND)=1617.751 E(ANGL)=1134.625 | | E(DIHE)=2867.534 E(IMPR)=247.260 E(VDW )=1199.573 E(ELEC)=-24030.343 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=89.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.976 E(kin)=13.894 temperature=0.782 | | Etotal =42.162 grad(E)=0.118 E(BOND)=34.425 E(ANGL)=14.533 | | E(DIHE)=2.158 E(IMPR)=6.914 E(VDW )=38.865 E(ELEC)=81.978 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=3.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12713.029 E(kin)=4033.845 temperature=227.099 | | Etotal =-16746.873 grad(E)=23.956 E(BOND)=1624.668 E(ANGL)=1147.954 | | E(DIHE)=2870.735 E(IMPR)=257.196 E(VDW )=1138.020 E(ELEC)=-23892.282 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=93.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.825 E(kin)=32.200 temperature=1.813 | | Etotal =154.987 grad(E)=0.287 E(BOND)=33.925 E(ANGL)=29.580 | | E(DIHE)=4.752 E(IMPR)=15.527 E(VDW )=72.375 E(ELEC)=175.570 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=5.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12875.542 E(kin)=3983.140 temperature=224.244 | | Etotal =-16858.682 grad(E)=23.467 E(BOND)=1577.297 E(ANGL)=1146.838 | | E(DIHE)=2882.390 E(IMPR)=231.836 E(VDW )=1208.440 E(ELEC)=-23999.454 | | E(HARM)=0.000 E(CDIH)=12.256 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12882.488 E(kin)=3991.671 temperature=224.725 | | Etotal =-16874.159 grad(E)=23.685 E(BOND)=1612.727 E(ANGL)=1128.473 | | E(DIHE)=2867.761 E(IMPR)=247.842 E(VDW )=1213.702 E(ELEC)=-24047.810 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=91.822 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.670 E(kin)=22.352 temperature=1.258 | | Etotal =30.426 grad(E)=0.191 E(BOND)=32.434 E(ANGL)=17.202 | | E(DIHE)=7.211 E(IMPR)=10.026 E(VDW )=16.895 E(ELEC)=41.651 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=4.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12769.515 E(kin)=4019.787 temperature=226.307 | | Etotal =-16789.302 grad(E)=23.866 E(BOND)=1620.688 E(ANGL)=1141.461 | | E(DIHE)=2869.744 E(IMPR)=254.078 E(VDW )=1163.247 E(ELEC)=-23944.125 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=93.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.281 E(kin)=35.398 temperature=1.993 | | Etotal =141.148 grad(E)=0.289 E(BOND)=33.906 E(ANGL)=27.682 | | E(DIHE)=5.861 E(IMPR)=14.618 E(VDW )=69.714 E(ELEC)=162.799 | | E(HARM)=0.000 E(CDIH)=3.047 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 762625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12964.861 E(kin)=4022.067 temperature=226.436 | | Etotal =-16986.928 grad(E)=23.218 E(BOND)=1560.073 E(ANGL)=1119.257 | | E(DIHE)=2882.781 E(IMPR)=241.949 E(VDW )=1205.355 E(ELEC)=-24090.665 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=82.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12927.739 E(kin)=4008.363 temperature=225.664 | | Etotal =-16936.102 grad(E)=23.562 E(BOND)=1613.368 E(ANGL)=1128.093 | | E(DIHE)=2876.773 E(IMPR)=240.752 E(VDW )=1208.502 E(ELEC)=-24100.239 | | E(HARM)=0.000 E(CDIH)=10.747 E(NCS )=0.000 E(NOE )=85.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.327 E(kin)=25.858 temperature=1.456 | | Etotal =48.940 grad(E)=0.145 E(BOND)=34.413 E(ANGL)=20.056 | | E(DIHE)=3.257 E(IMPR)=9.994 E(VDW )=18.045 E(ELEC)=56.995 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12809.071 E(kin)=4016.931 temperature=226.147 | | Etotal =-16826.002 grad(E)=23.790 E(BOND)=1618.858 E(ANGL)=1138.119 | | E(DIHE)=2871.501 E(IMPR)=250.747 E(VDW )=1174.561 E(ELEC)=-23983.153 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=91.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.144 E(kin)=33.636 temperature=1.894 | | Etotal =139.934 grad(E)=0.292 E(BOND)=34.181 E(ANGL)=26.623 | | E(DIHE)=6.138 E(IMPR)=14.783 E(VDW )=64.113 E(ELEC)=158.932 | | E(HARM)=0.000 E(CDIH)=2.866 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.00679 -0.01138 -0.01234 ang. mom. [amu A/ps] : 301901.86351 -45485.83085-260714.64235 kin. ener. [Kcal/mol] : 0.11681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13401.283 E(kin)=3552.944 temperature=200.025 | | Etotal =-16954.226 grad(E)=23.345 E(BOND)=1535.946 E(ANGL)=1154.584 | | E(DIHE)=2882.781 E(IMPR)=263.451 E(VDW )=1205.355 E(ELEC)=-24090.665 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=82.511 | | 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 764997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13817.017 E(kin)=3573.128 temperature=201.161 | | Etotal =-17390.145 grad(E)=22.523 E(BOND)=1522.603 E(ANGL)=1041.154 | | E(DIHE)=2878.344 E(IMPR)=216.127 E(VDW )=1298.161 E(ELEC)=-24449.048 | | E(HARM)=0.000 E(CDIH)=15.046 E(NCS )=0.000 E(NOE )=87.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13671.221 E(kin)=3603.627 temperature=202.878 | | Etotal =-17274.848 grad(E)=22.749 E(BOND)=1530.272 E(ANGL)=1070.171 | | E(DIHE)=2881.776 E(IMPR)=237.311 E(VDW )=1188.898 E(ELEC)=-24279.093 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=84.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.980 E(kin)=40.722 temperature=2.293 | | Etotal =116.923 grad(E)=0.245 E(BOND)=30.787 E(ANGL)=27.795 | | E(DIHE)=5.268 E(IMPR)=11.483 E(VDW )=41.640 E(ELEC)=94.881 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=8.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13966.277 E(kin)=3538.259 temperature=199.198 | | Etotal =-17504.536 grad(E)=22.372 E(BOND)=1501.117 E(ANGL)=1045.511 | | E(DIHE)=2870.279 E(IMPR)=218.365 E(VDW )=1353.852 E(ELEC)=-24594.784 | | E(HARM)=0.000 E(CDIH)=11.237 E(NCS )=0.000 E(NOE )=89.887 | | 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)=-13908.543 E(kin)=3570.232 temperature=200.998 | | Etotal =-17478.775 grad(E)=22.348 E(BOND)=1520.360 E(ANGL)=1029.325 | | E(DIHE)=2876.002 E(IMPR)=229.159 E(VDW )=1326.397 E(ELEC)=-24566.347 | | E(HARM)=0.000 E(CDIH)=11.682 E(NCS )=0.000 E(NOE )=94.647 | | 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)=42.740 E(kin)=20.900 temperature=1.177 | | Etotal =39.371 grad(E)=0.145 E(BOND)=33.548 E(ANGL)=15.133 | | E(DIHE)=3.782 E(IMPR)=7.001 E(VDW )=12.128 E(ELEC)=43.409 | | E(HARM)=0.000 E(CDIH)=1.331 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13789.882 E(kin)=3586.930 temperature=201.938 | | Etotal =-17376.811 grad(E)=22.548 E(BOND)=1525.316 E(ANGL)=1049.748 | | E(DIHE)=2878.889 E(IMPR)=233.235 E(VDW )=1257.648 E(ELEC)=-24422.720 | | E(HARM)=0.000 E(CDIH)=11.721 E(NCS )=0.000 E(NOE )=89.352 | | 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)=157.008 E(kin)=36.419 temperature=2.050 | | Etotal =134.191 grad(E)=0.284 E(BOND)=32.576 E(ANGL)=30.297 | | E(DIHE)=5.419 E(IMPR)=10.347 E(VDW )=75.279 E(ELEC)=161.469 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=8.381 | | 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 766996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14014.656 E(kin)=3570.327 temperature=201.004 | | Etotal =-17584.983 grad(E)=22.015 E(BOND)=1450.547 E(ANGL)=1012.818 | | E(DIHE)=2861.474 E(IMPR)=208.155 E(VDW )=1280.314 E(ELEC)=-24501.359 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=87.486 | | 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)=-14013.829 E(kin)=3558.521 temperature=200.339 | | Etotal =-17572.351 grad(E)=22.187 E(BOND)=1500.706 E(ANGL)=1014.106 | | E(DIHE)=2871.568 E(IMPR)=219.465 E(VDW )=1328.298 E(ELEC)=-24603.736 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=85.099 | | 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)=25.852 E(kin)=23.567 temperature=1.327 | | Etotal =28.584 grad(E)=0.117 E(BOND)=29.667 E(ANGL)=23.429 | | E(DIHE)=4.844 E(IMPR)=7.950 E(VDW )=32.957 E(ELEC)=48.941 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=3.127 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13864.531 E(kin)=3577.460 temperature=201.405 | | Etotal =-17441.991 grad(E)=22.428 E(BOND)=1517.113 E(ANGL)=1037.867 | | E(DIHE)=2876.449 E(IMPR)=228.645 E(VDW )=1281.198 E(ELEC)=-24483.059 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=87.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.740 E(kin)=35.337 temperature=1.989 | | Etotal =144.132 grad(E)=0.296 E(BOND)=33.696 E(ANGL)=32.821 | | E(DIHE)=6.270 E(IMPR)=11.600 E(VDW )=72.452 E(ELEC)=159.566 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=7.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14054.742 E(kin)=3538.833 temperature=199.230 | | Etotal =-17593.575 grad(E)=22.215 E(BOND)=1447.580 E(ANGL)=1050.567 | | E(DIHE)=2853.415 E(IMPR)=241.401 E(VDW )=1350.119 E(ELEC)=-24644.336 | | E(HARM)=0.000 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=92.227 | | 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)=-14030.765 E(kin)=3557.201 temperature=200.265 | | Etotal =-17587.965 grad(E)=22.185 E(BOND)=1503.175 E(ANGL)=1023.567 | | E(DIHE)=2857.721 E(IMPR)=220.684 E(VDW )=1299.547 E(ELEC)=-24600.468 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=95.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.464 E(kin)=18.818 temperature=1.059 | | Etotal =29.203 grad(E)=0.108 E(BOND)=26.453 E(ANGL)=22.033 | | E(DIHE)=2.952 E(IMPR)=9.806 E(VDW )=24.991 E(ELEC)=32.026 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13906.089 E(kin)=3572.395 temperature=201.120 | | Etotal =-17478.485 grad(E)=22.367 E(BOND)=1513.628 E(ANGL)=1034.292 | | E(DIHE)=2871.767 E(IMPR)=226.655 E(VDW )=1285.785 E(ELEC)=-24512.411 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=89.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.773 E(kin)=33.197 temperature=1.869 | | Etotal =140.673 grad(E)=0.282 E(BOND)=32.603 E(ANGL)=31.106 | | E(DIHE)=9.870 E(IMPR)=11.698 E(VDW )=64.469 E(ELEC)=148.112 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=7.867 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00292 -0.01437 0.01093 ang. mom. [amu A/ps] :-119299.91426 56309.76294 -66718.93914 kin. ener. [Kcal/mol] : 0.11906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14506.875 E(kin)=3061.628 temperature=172.365 | | Etotal =-17568.503 grad(E)=22.294 E(BOND)=1428.534 E(ANGL)=1085.858 | | E(DIHE)=2853.415 E(IMPR)=250.227 E(VDW )=1350.119 E(ELEC)=-24644.336 | | E(HARM)=0.000 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=92.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14931.710 E(kin)=3126.792 temperature=176.033 | | Etotal =-18058.502 grad(E)=21.163 E(BOND)=1391.450 E(ANGL)=956.250 | | E(DIHE)=2861.349 E(IMPR)=210.313 E(VDW )=1322.743 E(ELEC)=-24901.590 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=90.218 | | 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)=-14769.039 E(kin)=3161.216 temperature=177.971 | | Etotal =-17930.255 grad(E)=21.434 E(BOND)=1437.231 E(ANGL)=968.470 | | E(DIHE)=2856.260 E(IMPR)=208.867 E(VDW )=1313.786 E(ELEC)=-24816.991 | | E(HARM)=0.000 E(CDIH)=11.857 E(NCS )=0.000 E(NOE )=90.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.166 E(kin)=37.746 temperature=2.125 | | Etotal =127.955 grad(E)=0.279 E(BOND)=30.770 E(ANGL)=32.530 | | E(DIHE)=3.685 E(IMPR)=9.563 E(VDW )=10.747 E(ELEC)=78.396 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15025.075 E(kin)=3094.085 temperature=174.192 | | Etotal =-18119.160 grad(E)=21.085 E(BOND)=1392.421 E(ANGL)=939.603 | | E(DIHE)=2865.569 E(IMPR)=211.641 E(VDW )=1407.027 E(ELEC)=-25034.095 | | E(HARM)=0.000 E(CDIH)=9.550 E(NCS )=0.000 E(NOE )=89.124 | | 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)=-14989.447 E(kin)=3119.234 temperature=175.608 | | Etotal =-18108.681 grad(E)=21.060 E(BOND)=1412.615 E(ANGL)=938.104 | | E(DIHE)=2861.717 E(IMPR)=207.307 E(VDW )=1394.355 E(ELEC)=-25024.075 | | E(HARM)=0.000 E(CDIH)=10.197 E(NCS )=0.000 E(NOE )=91.100 | | 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)=29.787 E(kin)=16.935 temperature=0.953 | | Etotal =29.624 grad(E)=0.114 E(BOND)=30.012 E(ANGL)=14.234 | | E(DIHE)=4.561 E(IMPR)=9.170 E(VDW )=27.595 E(ELEC)=58.349 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=2.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14879.243 E(kin)=3140.225 temperature=176.789 | | Etotal =-18019.468 grad(E)=21.247 E(BOND)=1424.923 E(ANGL)=953.287 | | E(DIHE)=2858.988 E(IMPR)=208.087 E(VDW )=1354.071 E(ELEC)=-24920.533 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=90.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.548 E(kin)=36.005 temperature=2.027 | | Etotal =128.779 grad(E)=0.283 E(BOND)=32.791 E(ANGL)=29.342 | | E(DIHE)=4.963 E(IMPR)=9.401 E(VDW )=45.402 E(ELEC)=124.484 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15053.955 E(kin)=3125.494 temperature=175.960 | | Etotal =-18179.450 grad(E)=20.808 E(BOND)=1365.948 E(ANGL)=958.397 | | E(DIHE)=2857.218 E(IMPR)=198.000 E(VDW )=1423.433 E(ELEC)=-25075.644 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=80.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15036.566 E(kin)=3112.197 temperature=175.212 | | Etotal =-18148.763 grad(E)=20.972 E(BOND)=1414.723 E(ANGL)=931.128 | | E(DIHE)=2853.993 E(IMPR)=204.834 E(VDW )=1422.572 E(ELEC)=-25074.836 | | E(HARM)=0.000 E(CDIH)=11.669 E(NCS )=0.000 E(NOE )=87.155 | | 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)=8.589 E(kin)=17.088 temperature=0.962 | | Etotal =18.098 grad(E)=0.088 E(BOND)=28.670 E(ANGL)=13.349 | | E(DIHE)=5.102 E(IMPR)=5.972 E(VDW )=22.087 E(ELEC)=29.600 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=3.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14931.684 E(kin)=3130.882 temperature=176.264 | | Etotal =-18062.566 grad(E)=21.155 E(BOND)=1421.523 E(ANGL)=945.901 | | E(DIHE)=2857.323 E(IMPR)=207.002 E(VDW )=1376.904 E(ELEC)=-24971.967 | | E(HARM)=0.000 E(CDIH)=11.241 E(NCS )=0.000 E(NOE )=89.507 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.047 E(kin)=33.707 temperature=1.898 | | Etotal =121.984 grad(E)=0.270 E(BOND)=31.842 E(ANGL)=27.248 | | E(DIHE)=5.536 E(IMPR)=8.553 E(VDW )=50.790 E(ELEC)=126.150 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15051.771 E(kin)=3112.668 temperature=175.238 | | Etotal =-18164.438 grad(E)=20.982 E(BOND)=1410.207 E(ANGL)=917.823 | | E(DIHE)=2863.003 E(IMPR)=209.681 E(VDW )=1354.462 E(ELEC)=-25008.864 | | E(HARM)=0.000 E(CDIH)=8.724 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15043.916 E(kin)=3108.479 temperature=175.002 | | Etotal =-18152.395 grad(E)=20.965 E(BOND)=1407.866 E(ANGL)=927.867 | | E(DIHE)=2859.872 E(IMPR)=206.483 E(VDW )=1392.043 E(ELEC)=-25044.918 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=87.959 | | 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)=12.410 E(kin)=19.091 temperature=1.075 | | Etotal =20.854 grad(E)=0.098 E(BOND)=24.107 E(ANGL)=13.438 | | E(DIHE)=6.222 E(IMPR)=8.993 E(VDW )=25.779 E(ELEC)=30.067 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14959.742 E(kin)=3125.281 temperature=175.948 | | Etotal =-18085.023 grad(E)=21.107 E(BOND)=1418.108 E(ANGL)=941.393 | | E(DIHE)=2857.960 E(IMPR)=206.873 E(VDW )=1380.689 E(ELEC)=-24990.205 | | E(HARM)=0.000 E(CDIH)=11.039 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 200 steps ----------------------- | E(kin)+E(total)=134.830 E(kin)=32.208 temperature=1.813 | | Etotal =113.057 grad(E)=0.253 E(BOND)=30.671 E(ANGL)=25.748 | | E(DIHE)=5.821 E(IMPR)=8.668 E(VDW )=46.301 E(ELEC)=114.713 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=4.042 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.00640 -0.00350 -0.02796 ang. mom. [amu A/ps] :-105441.20410-174995.13958-164598.62240 kin. ener. [Kcal/mol] : 0.29722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15470.475 E(kin)=2664.443 temperature=150.004 | | Etotal =-18134.919 grad(E)=21.124 E(BOND)=1399.067 E(ANGL)=948.590 | | E(DIHE)=2863.003 E(IMPR)=219.574 E(VDW )=1354.462 E(ELEC)=-25008.864 | | E(HARM)=0.000 E(CDIH)=8.724 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 | ------------------------------------------------------------------------------- NBONDS: found 774850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15939.361 E(kin)=2698.673 temperature=151.931 | | Etotal =-18638.033 grad(E)=19.606 E(BOND)=1310.757 E(ANGL)=851.852 | | E(DIHE)=2855.554 E(IMPR)=174.439 E(VDW )=1460.139 E(ELEC)=-25379.652 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=79.479 | | 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)=-15776.471 E(kin)=2721.801 temperature=153.233 | | Etotal =-18498.272 grad(E)=19.940 E(BOND)=1344.289 E(ANGL)=853.634 | | E(DIHE)=2855.998 E(IMPR)=187.789 E(VDW )=1389.863 E(ELEC)=-25227.899 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=88.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.985 E(kin)=36.379 temperature=2.048 | | Etotal =119.287 grad(E)=0.316 E(BOND)=21.468 E(ANGL)=22.562 | | E(DIHE)=3.724 E(IMPR)=9.333 E(VDW )=26.394 E(ELEC)=101.883 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=4.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16060.608 E(kin)=2675.704 temperature=150.638 | | Etotal =-18736.312 grad(E)=19.336 E(BOND)=1299.303 E(ANGL)=813.124 | | E(DIHE)=2868.247 E(IMPR)=176.512 E(VDW )=1521.489 E(ELEC)=-25512.653 | | E(HARM)=0.000 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=87.322 | | 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)=-16016.331 E(kin)=2678.516 temperature=150.796 | | Etotal =-18694.847 grad(E)=19.525 E(BOND)=1323.217 E(ANGL)=818.740 | | E(DIHE)=2854.854 E(IMPR)=183.548 E(VDW )=1471.518 E(ELEC)=-25443.226 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=85.574 | | 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)=37.904 E(kin)=17.174 temperature=0.967 | | Etotal =36.363 grad(E)=0.221 E(BOND)=23.589 E(ANGL)=16.566 | | E(DIHE)=6.639 E(IMPR)=6.602 E(VDW )=24.564 E(ELEC)=48.114 | | E(HARM)=0.000 E(CDIH)=1.680 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15896.401 E(kin)=2700.159 temperature=152.015 | | Etotal =-18596.560 grad(E)=19.732 E(BOND)=1333.753 E(ANGL)=836.187 | | E(DIHE)=2855.426 E(IMPR)=185.669 E(VDW )=1430.691 E(ELEC)=-25335.562 | | E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=86.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.947 E(kin)=35.743 temperature=2.012 | | Etotal =132.046 grad(E)=0.343 E(BOND)=24.893 E(ANGL)=26.384 | | E(DIHE)=5.413 E(IMPR)=8.357 E(VDW )=48.135 E(ELEC)=133.937 | | E(HARM)=0.000 E(CDIH)=1.893 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 | ------------------------------------------------------------------------------- NBONDS: found 776812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16075.507 E(kin)=2677.302 temperature=150.728 | | Etotal =-18752.809 grad(E)=19.318 E(BOND)=1309.432 E(ANGL)=807.166 | | E(DIHE)=2847.517 E(IMPR)=181.462 E(VDW )=1537.023 E(ELEC)=-25529.581 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=87.795 | | 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)=-16061.342 E(kin)=2666.247 temperature=150.105 | | Etotal =-18727.588 grad(E)=19.439 E(BOND)=1315.288 E(ANGL)=817.778 | | E(DIHE)=2860.205 E(IMPR)=178.872 E(VDW )=1540.537 E(ELEC)=-25537.272 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=87.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.814 E(kin)=13.762 temperature=0.775 | | Etotal =16.656 grad(E)=0.132 E(BOND)=17.844 E(ANGL)=14.120 | | E(DIHE)=4.191 E(IMPR)=6.743 E(VDW )=11.260 E(ELEC)=17.266 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=7.050 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15951.381 E(kin)=2688.855 temperature=151.378 | | Etotal =-18640.236 grad(E)=19.634 E(BOND)=1327.598 E(ANGL)=830.051 | | E(DIHE)=2857.019 E(IMPR)=183.403 E(VDW )=1467.306 E(ELEC)=-25402.799 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=87.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.777 E(kin)=34.211 temperature=1.926 | | Etotal =124.627 grad(E)=0.321 E(BOND)=24.393 E(ANGL)=24.614 | | E(DIHE)=5.519 E(IMPR)=8.484 E(VDW )=65.332 E(ELEC)=145.259 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16097.727 E(kin)=2682.112 temperature=150.999 | | Etotal =-18779.839 grad(E)=19.353 E(BOND)=1301.095 E(ANGL)=828.750 | | E(DIHE)=2848.826 E(IMPR)=176.793 E(VDW )=1442.538 E(ELEC)=-25477.208 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=86.308 | | 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)=-16078.753 E(kin)=2667.312 temperature=150.165 | | Etotal =-18746.065 grad(E)=19.403 E(BOND)=1316.367 E(ANGL)=822.764 | | E(DIHE)=2851.406 E(IMPR)=180.796 E(VDW )=1511.243 E(ELEC)=-25528.676 | | E(HARM)=0.000 E(CDIH)=10.632 E(NCS )=0.000 E(NOE )=89.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.857 E(kin)=13.897 temperature=0.782 | | Etotal =16.814 grad(E)=0.131 E(BOND)=15.370 E(ANGL)=10.525 | | E(DIHE)=4.286 E(IMPR)=3.929 E(VDW )=35.632 E(ELEC)=27.140 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=5.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15983.224 E(kin)=2683.469 temperature=151.075 | | Etotal =-18666.693 grad(E)=19.577 E(BOND)=1324.790 E(ANGL)=828.229 | | E(DIHE)=2855.616 E(IMPR)=182.751 E(VDW )=1478.291 E(ELEC)=-25434.268 | | E(HARM)=0.000 E(CDIH)=10.137 E(NCS )=0.000 E(NOE )=87.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.398 E(kin)=31.829 temperature=1.792 | | Etotal =117.556 grad(E)=0.303 E(BOND)=22.999 E(ANGL)=22.182 | | E(DIHE)=5.775 E(IMPR)=7.689 E(VDW )=62.294 E(ELEC)=137.769 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00788 -0.00647 -0.01504 ang. mom. [amu A/ps] : 19575.70132-240665.10860 -18997.29799 kin. ener. [Kcal/mol] : 0.11754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16559.589 E(kin)=2184.076 temperature=122.960 | | Etotal =-18743.666 grad(E)=19.563 E(BOND)=1301.095 E(ANGL)=858.065 | | E(DIHE)=2848.826 E(IMPR)=183.652 E(VDW )=1442.538 E(ELEC)=-25477.208 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=86.308 | | 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 779880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16966.706 E(kin)=2254.323 temperature=126.915 | | Etotal =-19221.030 grad(E)=17.916 E(BOND)=1206.458 E(ANGL)=749.936 | | E(DIHE)=2842.757 E(IMPR)=152.035 E(VDW )=1541.750 E(ELEC)=-25807.433 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=84.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16805.922 E(kin)=2271.047 temperature=127.856 | | Etotal =-19076.970 grad(E)=18.394 E(BOND)=1241.862 E(ANGL)=758.470 | | E(DIHE)=2844.041 E(IMPR)=164.915 E(VDW )=1466.822 E(ELEC)=-25651.853 | | E(HARM)=0.000 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=88.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.036 E(kin)=33.980 temperature=1.913 | | Etotal =113.956 grad(E)=0.411 E(BOND)=24.506 E(ANGL)=26.458 | | E(DIHE)=2.551 E(IMPR)=7.021 E(VDW )=46.413 E(ELEC)=110.037 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=3.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17069.008 E(kin)=2204.123 temperature=124.089 | | Etotal =-19273.131 grad(E)=17.632 E(BOND)=1218.871 E(ANGL)=721.763 | | E(DIHE)=2852.023 E(IMPR)=160.471 E(VDW )=1597.038 E(ELEC)=-25920.195 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=86.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17021.678 E(kin)=2231.094 temperature=125.607 | | Etotal =-19252.772 grad(E)=18.000 E(BOND)=1219.706 E(ANGL)=725.983 | | E(DIHE)=2853.982 E(IMPR)=160.043 E(VDW )=1612.060 E(ELEC)=-25919.222 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=83.721 | | 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)=35.052 E(kin)=22.728 temperature=1.280 | | Etotal =40.324 grad(E)=0.306 E(BOND)=16.299 E(ANGL)=17.867 | | E(DIHE)=3.471 E(IMPR)=6.133 E(VDW )=30.117 E(ELEC)=53.201 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=5.681 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16913.800 E(kin)=2251.071 temperature=126.732 | | Etotal =-19164.871 grad(E)=18.197 E(BOND)=1230.784 E(ANGL)=742.226 | | E(DIHE)=2849.011 E(IMPR)=162.479 E(VDW )=1539.441 E(ELEC)=-25785.537 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=86.257 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.447 E(kin)=35.138 temperature=1.978 | | Etotal =122.608 grad(E)=0.412 E(BOND)=23.576 E(ANGL)=27.811 | | E(DIHE)=5.830 E(IMPR)=7.028 E(VDW )=82.487 E(ELEC)=159.188 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=5.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17038.180 E(kin)=2249.224 temperature=126.628 | | Etotal =-19287.404 grad(E)=17.747 E(BOND)=1199.753 E(ANGL)=718.010 | | E(DIHE)=2849.413 E(IMPR)=156.903 E(VDW )=1578.431 E(ELEC)=-25882.585 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=82.678 | | 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)=-17046.733 E(kin)=2217.860 temperature=124.862 | | Etotal =-19264.593 grad(E)=17.956 E(BOND)=1212.819 E(ANGL)=723.609 | | E(DIHE)=2853.025 E(IMPR)=162.836 E(VDW )=1541.318 E(ELEC)=-25853.942 | | E(HARM)=0.000 E(CDIH)=10.408 E(NCS )=0.000 E(NOE )=85.334 | | 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)=7.775 E(kin)=18.978 temperature=1.068 | | Etotal =19.633 grad(E)=0.225 E(BOND)=15.043 E(ANGL)=13.046 | | E(DIHE)=3.894 E(IMPR)=6.384 E(VDW )=29.122 E(ELEC)=32.021 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=2.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16958.111 E(kin)=2240.000 temperature=126.108 | | Etotal =-19198.112 grad(E)=18.117 E(BOND)=1224.796 E(ANGL)=736.021 | | E(DIHE)=2850.349 E(IMPR)=162.598 E(VDW )=1540.067 E(ELEC)=-25808.339 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=85.949 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.910 E(kin)=34.471 temperature=1.941 | | Etotal =111.176 grad(E)=0.378 E(BOND)=22.753 E(ANGL)=25.483 | | E(DIHE)=5.594 E(IMPR)=6.822 E(VDW )=69.423 E(ELEC)=135.187 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=4.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17061.272 E(kin)=2221.269 temperature=125.054 | | Etotal =-19282.541 grad(E)=18.047 E(BOND)=1209.242 E(ANGL)=725.540 | | E(DIHE)=2860.378 E(IMPR)=156.888 E(VDW )=1482.221 E(ELEC)=-25810.608 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=83.756 | | 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)=-17060.436 E(kin)=2223.173 temperature=125.161 | | Etotal =-19283.609 grad(E)=17.936 E(BOND)=1216.746 E(ANGL)=723.428 | | E(DIHE)=2856.508 E(IMPR)=160.034 E(VDW )=1508.709 E(ELEC)=-25844.017 | | E(HARM)=0.000 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=85.261 | | 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)=13.479 E(kin)=17.718 temperature=0.997 | | Etotal =20.187 grad(E)=0.177 E(BOND)=16.710 E(ANGL)=12.421 | | E(DIHE)=3.369 E(IMPR)=4.548 E(VDW )=29.829 E(ELEC)=24.559 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=3.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16983.692 E(kin)=2235.794 temperature=125.872 | | Etotal =-19219.486 grad(E)=18.072 E(BOND)=1222.783 E(ANGL)=732.873 | | E(DIHE)=2851.889 E(IMPR)=161.957 E(VDW )=1532.227 E(ELEC)=-25817.258 | | E(HARM)=0.000 E(CDIH)=10.266 E(NCS )=0.000 E(NOE )=85.777 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.521 E(kin)=31.981 temperature=1.800 | | Etotal =103.646 grad(E)=0.348 E(BOND)=21.685 E(ANGL)=23.566 | | E(DIHE)=5.781 E(IMPR)=6.427 E(VDW )=63.415 E(ELEC)=118.727 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.01644 -0.00921 -0.00209 ang. mom. [amu A/ps] : -32390.31081 -46695.71830 -95355.40517 kin. ener. [Kcal/mol] : 0.12798 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17489.090 E(kin)=1769.971 temperature=99.646 | | Etotal =-19259.061 grad(E)=18.170 E(BOND)=1209.242 E(ANGL)=749.021 | | E(DIHE)=2860.378 E(IMPR)=156.888 E(VDW )=1482.221 E(ELEC)=-25810.608 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=83.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17966.142 E(kin)=1793.790 temperature=100.987 | | Etotal =-19759.932 grad(E)=16.317 E(BOND)=1096.323 E(ANGL)=632.575 | | E(DIHE)=2852.252 E(IMPR)=130.867 E(VDW )=1591.004 E(ELEC)=-26155.909 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=84.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17777.273 E(kin)=1834.524 temperature=103.281 | | Etotal =-19611.797 grad(E)=16.708 E(BOND)=1138.304 E(ANGL)=650.869 | | E(DIHE)=2858.365 E(IMPR)=143.740 E(VDW )=1509.548 E(ELEC)=-26005.705 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=84.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.631 E(kin)=30.201 temperature=1.700 | | Etotal =129.843 grad(E)=0.462 E(BOND)=22.338 E(ANGL)=29.366 | | E(DIHE)=4.618 E(IMPR)=6.002 E(VDW )=39.136 E(ELEC)=117.322 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=4.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18051.536 E(kin)=1786.384 temperature=100.570 | | Etotal =-19837.920 grad(E)=15.898 E(BOND)=1129.339 E(ANGL)=618.832 | | E(DIHE)=2859.679 E(IMPR)=140.096 E(VDW )=1663.208 E(ELEC)=-26341.997 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=82.348 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18019.553 E(kin)=1786.059 temperature=100.552 | | Etotal =-19805.613 grad(E)=16.179 E(BOND)=1112.060 E(ANGL)=625.994 | | E(DIHE)=2856.145 E(IMPR)=138.092 E(VDW )=1634.540 E(ELEC)=-26266.215 | | E(HARM)=0.000 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=84.386 | | 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)=25.697 E(kin)=14.922 temperature=0.840 | | Etotal =26.554 grad(E)=0.236 E(BOND)=19.036 E(ANGL)=16.619 | | E(DIHE)=3.655 E(IMPR)=3.491 E(VDW )=17.916 E(ELEC)=46.123 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=2.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17898.413 E(kin)=1810.292 temperature=101.916 | | Etotal =-19708.705 grad(E)=16.443 E(BOND)=1125.182 E(ANGL)=638.431 | | E(DIHE)=2857.255 E(IMPR)=140.916 E(VDW )=1572.044 E(ELEC)=-26135.960 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=84.257 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.403 E(kin)=33.980 temperature=1.913 | | Etotal =134.808 grad(E)=0.452 E(BOND)=24.553 E(ANGL)=26.907 | | E(DIHE)=4.310 E(IMPR)=5.664 E(VDW )=69.513 E(ELEC)=157.836 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=3.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18082.076 E(kin)=1790.357 temperature=100.794 | | Etotal =-19872.433 grad(E)=15.711 E(BOND)=1110.275 E(ANGL)=601.120 | | E(DIHE)=2841.998 E(IMPR)=142.048 E(VDW )=1743.356 E(ELEC)=-26404.739 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=83.095 | | 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)=-18066.498 E(kin)=1779.811 temperature=100.200 | | Etotal =-19846.309 grad(E)=16.054 E(BOND)=1108.250 E(ANGL)=619.586 | | E(DIHE)=2855.634 E(IMPR)=139.939 E(VDW )=1698.389 E(ELEC)=-26360.827 | | E(HARM)=0.000 E(CDIH)=9.942 E(NCS )=0.000 E(NOE )=82.779 | | 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)=13.645 E(kin)=17.896 temperature=1.008 | | Etotal =22.360 grad(E)=0.272 E(BOND)=16.570 E(ANGL)=13.319 | | E(DIHE)=4.768 E(IMPR)=5.759 E(VDW )=24.459 E(ELEC)=28.391 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17954.441 E(kin)=1800.131 temperature=101.344 | | Etotal =-19754.573 grad(E)=16.314 E(BOND)=1119.538 E(ANGL)=632.150 | | E(DIHE)=2856.714 E(IMPR)=140.590 E(VDW )=1614.159 E(ELEC)=-26210.916 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=83.764 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.973 E(kin)=32.909 temperature=1.853 | | Etotal =128.413 grad(E)=0.441 E(BOND)=23.604 E(ANGL)=24.914 | | E(DIHE)=4.533 E(IMPR)=5.714 E(VDW )=83.475 E(ELEC)=167.671 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=3.642 | | 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 786206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18078.308 E(kin)=1773.621 temperature=99.852 | | Etotal =-19851.929 grad(E)=16.039 E(BOND)=1127.383 E(ANGL)=635.492 | | E(DIHE)=2842.528 E(IMPR)=144.038 E(VDW )=1663.966 E(ELEC)=-26355.614 | | E(HARM)=0.000 E(CDIH)=9.319 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18079.667 E(kin)=1776.017 temperature=99.987 | | Etotal =-19855.684 grad(E)=16.040 E(BOND)=1110.385 E(ANGL)=626.050 | | E(DIHE)=2843.536 E(IMPR)=134.912 E(VDW )=1668.451 E(ELEC)=-26330.113 | | E(HARM)=0.000 E(CDIH)=9.556 E(NCS )=0.000 E(NOE )=81.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.760 E(kin)=13.728 temperature=0.773 | | Etotal =15.477 grad(E)=0.214 E(BOND)=15.963 E(ANGL)=13.777 | | E(DIHE)=3.619 E(IMPR)=5.423 E(VDW )=33.601 E(ELEC)=28.089 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=3.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17985.748 E(kin)=1794.103 temperature=101.005 | | Etotal =-19779.851 grad(E)=16.245 E(BOND)=1117.250 E(ANGL)=630.625 | | E(DIHE)=2853.420 E(IMPR)=139.171 E(VDW )=1627.732 E(ELEC)=-26240.715 | | E(HARM)=0.000 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=83.208 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.988 E(kin)=31.119 temperature=1.752 | | Etotal =119.767 grad(E)=0.414 E(BOND)=22.299 E(ANGL)=22.802 | | E(DIHE)=7.159 E(IMPR)=6.155 E(VDW )=77.853 E(ELEC)=154.746 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=3.713 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00975 -0.01880 0.02382 ang. mom. [amu A/ps] : -11238.68478 -10315.58811 -34896.86802 kin. ener. [Kcal/mol] : 0.36176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18522.194 E(kin)=1329.735 temperature=74.862 | | Etotal =-19851.929 grad(E)=16.039 E(BOND)=1127.383 E(ANGL)=635.492 | | E(DIHE)=2842.528 E(IMPR)=144.038 E(VDW )=1663.966 E(ELEC)=-26355.614 | | E(HARM)=0.000 E(CDIH)=9.319 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 | ------------------------------------------------------------------------------- NBONDS: found 787561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18972.541 E(kin)=1355.855 temperature=76.332 | | Etotal =-20328.396 grad(E)=13.968 E(BOND)=1015.467 E(ANGL)=522.271 | | E(DIHE)=2840.270 E(IMPR)=122.032 E(VDW )=1683.340 E(ELEC)=-26605.814 | | E(HARM)=0.000 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=85.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18808.497 E(kin)=1387.238 temperature=78.099 | | Etotal =-20195.736 grad(E)=14.371 E(BOND)=1025.883 E(ANGL)=547.885 | | E(DIHE)=2841.757 E(IMPR)=124.673 E(VDW )=1641.243 E(ELEC)=-26466.021 | | E(HARM)=0.000 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=79.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.732 E(kin)=33.225 temperature=1.871 | | Etotal =116.507 grad(E)=0.467 E(BOND)=21.485 E(ANGL)=27.244 | | E(DIHE)=3.055 E(IMPR)=5.921 E(VDW )=24.606 E(ELEC)=87.139 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=3.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19049.690 E(kin)=1341.612 temperature=75.531 | | Etotal =-20391.302 grad(E)=13.568 E(BOND)=1007.086 E(ANGL)=515.012 | | E(DIHE)=2839.800 E(IMPR)=122.508 E(VDW )=1740.971 E(ELEC)=-26709.305 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=83.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19025.700 E(kin)=1340.793 temperature=75.484 | | Etotal =-20366.493 grad(E)=13.844 E(BOND)=1001.015 E(ANGL)=526.879 | | E(DIHE)=2840.888 E(IMPR)=120.111 E(VDW )=1709.245 E(ELEC)=-26655.031 | | E(HARM)=0.000 E(CDIH)=8.420 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.284 E(kin)=11.973 temperature=0.674 | | Etotal =19.152 grad(E)=0.193 E(BOND)=16.872 E(ANGL)=10.757 | | E(DIHE)=2.178 E(IMPR)=4.034 E(VDW )=19.249 E(ELEC)=36.051 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=4.966 | | 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)=-18917.099 E(kin)=1364.016 temperature=76.792 | | Etotal =-20281.114 grad(E)=14.107 E(BOND)=1013.449 E(ANGL)=537.382 | | E(DIHE)=2841.322 E(IMPR)=122.392 E(VDW )=1675.244 E(ELEC)=-26560.526 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=80.946 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.591 E(kin)=34.101 temperature=1.920 | | Etotal =119.415 grad(E)=0.444 E(BOND)=22.973 E(ANGL)=23.223 | | E(DIHE)=2.688 E(IMPR)=5.556 E(VDW )=40.547 E(ELEC)=115.662 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19057.217 E(kin)=1345.158 temperature=75.730 | | Etotal =-20402.375 grad(E)=13.608 E(BOND)=997.870 E(ANGL)=530.662 | | E(DIHE)=2844.440 E(IMPR)=108.085 E(VDW )=1745.225 E(ELEC)=-26715.267 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=80.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19058.706 E(kin)=1333.351 temperature=75.065 | | Etotal =-20392.057 grad(E)=13.759 E(BOND)=1001.816 E(ANGL)=524.546 | | E(DIHE)=2841.109 E(IMPR)=118.477 E(VDW )=1747.816 E(ELEC)=-26714.742 | | E(HARM)=0.000 E(CDIH)=7.462 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.916 E(kin)=9.922 temperature=0.559 | | Etotal =10.671 grad(E)=0.138 E(BOND)=13.425 E(ANGL)=10.573 | | E(DIHE)=2.185 E(IMPR)=4.564 E(VDW )=15.252 E(ELEC)=20.507 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18964.301 E(kin)=1353.794 temperature=76.216 | | Etotal =-20318.095 grad(E)=13.991 E(BOND)=1009.572 E(ANGL)=533.103 | | E(DIHE)=2841.251 E(IMPR)=121.087 E(VDW )=1699.435 E(ELEC)=-26611.931 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=81.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.804 E(kin)=31.891 temperature=1.795 | | Etotal =110.814 grad(E)=0.406 E(BOND)=21.023 E(ANGL)=20.818 | | E(DIHE)=2.534 E(IMPR)=5.561 E(VDW )=48.414 E(ELEC)=119.765 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=4.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19040.922 E(kin)=1319.756 temperature=74.300 | | Etotal =-20360.678 grad(E)=13.991 E(BOND)=1033.227 E(ANGL)=535.131 | | E(DIHE)=2843.025 E(IMPR)=120.513 E(VDW )=1717.753 E(ELEC)=-26696.873 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=79.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19048.656 E(kin)=1329.939 temperature=74.873 | | Etotal =-20378.595 grad(E)=13.786 E(BOND)=1005.643 E(ANGL)=524.509 | | E(DIHE)=2842.749 E(IMPR)=118.504 E(VDW )=1720.539 E(ELEC)=-26679.567 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=81.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.740 E(kin)=7.030 temperature=0.396 | | Etotal =7.554 grad(E)=0.100 E(BOND)=12.816 E(ANGL)=11.677 | | E(DIHE)=1.870 E(IMPR)=3.366 E(VDW )=11.528 E(ELEC)=15.690 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=2.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18985.390 E(kin)=1347.830 temperature=75.881 | | Etotal =-20333.220 grad(E)=13.940 E(BOND)=1008.589 E(ANGL)=530.955 | | E(DIHE)=2841.626 E(IMPR)=120.441 E(VDW )=1704.711 E(ELEC)=-26628.840 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=81.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.820 E(kin)=29.696 temperature=1.672 | | Etotal =99.551 grad(E)=0.366 E(BOND)=19.376 E(ANGL)=19.313 | | E(DIHE)=2.472 E(IMPR)=5.223 E(VDW )=43.298 E(ELEC)=108.060 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=3.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : -0.01102 -0.00166 -0.02709 ang. mom. [amu A/ps] : 1409.31706-172352.39477 7602.02761 kin. ener. [Kcal/mol] : 0.30548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19484.059 E(kin)=876.619 temperature=49.352 | | Etotal =-20360.678 grad(E)=13.991 E(BOND)=1033.227 E(ANGL)=535.131 | | E(DIHE)=2843.025 E(IMPR)=120.513 E(VDW )=1717.753 E(ELEC)=-26696.873 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=79.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19959.932 E(kin)=912.664 temperature=51.382 | | Etotal =-20872.596 grad(E)=11.179 E(BOND)=911.813 E(ANGL)=439.924 | | E(DIHE)=2835.646 E(IMPR)=95.649 E(VDW )=1755.097 E(ELEC)=-26997.143 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=79.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19784.917 E(kin)=946.396 temperature=53.281 | | Etotal =-20731.314 grad(E)=11.860 E(BOND)=919.342 E(ANGL)=451.071 | | E(DIHE)=2836.060 E(IMPR)=104.098 E(VDW )=1708.315 E(ELEC)=-26838.800 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=80.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.309 E(kin)=35.172 temperature=1.980 | | Etotal =121.865 grad(E)=0.606 E(BOND)=21.619 E(ANGL)=24.449 | | E(DIHE)=3.343 E(IMPR)=5.796 E(VDW )=20.803 E(ELEC)=92.452 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20023.166 E(kin)=891.292 temperature=50.178 | | Etotal =-20914.458 grad(E)=10.931 E(BOND)=909.385 E(ANGL)=419.489 | | E(DIHE)=2833.718 E(IMPR)=98.967 E(VDW )=1796.816 E(ELEC)=-27066.074 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=84.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19993.398 E(kin)=895.142 temperature=50.395 | | Etotal =-20888.540 grad(E)=11.252 E(BOND)=897.909 E(ANGL)=427.876 | | E(DIHE)=2834.402 E(IMPR)=96.169 E(VDW )=1790.132 E(ELEC)=-27024.109 | | E(HARM)=0.000 E(CDIH)=7.907 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.314 E(kin)=13.368 temperature=0.753 | | Etotal =22.462 grad(E)=0.295 E(BOND)=15.506 E(ANGL)=10.665 | | E(DIHE)=2.343 E(IMPR)=3.458 E(VDW )=10.600 E(ELEC)=23.628 | | E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=2.710 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19889.158 E(kin)=920.769 temperature=51.838 | | Etotal =-20809.927 grad(E)=11.556 E(BOND)=908.626 E(ANGL)=439.474 | | E(DIHE)=2835.231 E(IMPR)=100.133 E(VDW )=1749.224 E(ELEC)=-26931.454 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=80.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.434 E(kin)=36.941 temperature=2.080 | | Etotal =117.719 grad(E)=0.565 E(BOND)=21.650 E(ANGL)=22.141 | | E(DIHE)=3.003 E(IMPR)=6.204 E(VDW )=44.114 E(ELEC)=114.620 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=2.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20023.906 E(kin)=898.260 temperature=50.571 | | Etotal =-20922.166 grad(E)=11.039 E(BOND)=895.845 E(ANGL)=421.711 | | E(DIHE)=2833.980 E(IMPR)=98.891 E(VDW )=1784.034 E(ELEC)=-27045.076 | | E(HARM)=0.000 E(CDIH)=7.978 E(NCS )=0.000 E(NOE )=80.470 | | 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)=-20027.146 E(kin)=888.600 temperature=50.027 | | Etotal =-20915.746 grad(E)=11.152 E(BOND)=894.740 E(ANGL)=425.762 | | E(DIHE)=2836.808 E(IMPR)=96.534 E(VDW )=1795.636 E(ELEC)=-27052.711 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=79.811 | | 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)=2.487 E(kin)=9.399 temperature=0.529 | | Etotal =9.570 grad(E)=0.183 E(BOND)=14.444 E(ANGL)=8.868 | | E(DIHE)=1.687 E(IMPR)=3.646 E(VDW )=10.254 E(ELEC)=16.034 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=2.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19935.154 E(kin)=910.046 temperature=51.234 | | Etotal =-20845.200 grad(E)=11.421 E(BOND)=903.997 E(ANGL)=434.903 | | E(DIHE)=2835.757 E(IMPR)=98.934 E(VDW )=1764.694 E(ELEC)=-26971.873 | | E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=80.589 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.838 E(kin)=34.193 temperature=1.925 | | Etotal =108.432 grad(E)=0.510 E(BOND)=20.613 E(ANGL)=19.870 | | E(DIHE)=2.741 E(IMPR)=5.742 E(VDW )=42.557 E(ELEC)=110.053 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=2.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19995.378 E(kin)=884.035 temperature=49.770 | | Etotal =-20879.413 grad(E)=11.487 E(BOND)=917.251 E(ANGL)=440.335 | | E(DIHE)=2826.425 E(IMPR)=103.186 E(VDW )=1739.983 E(ELEC)=-26996.112 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=78.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20007.037 E(kin)=884.698 temperature=49.807 | | Etotal =-20891.735 grad(E)=11.223 E(BOND)=896.534 E(ANGL)=430.808 | | E(DIHE)=2832.256 E(IMPR)=96.416 E(VDW )=1754.058 E(ELEC)=-26990.145 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=81.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.541 E(kin)=6.803 temperature=0.383 | | Etotal =11.336 grad(E)=0.139 E(BOND)=15.182 E(ANGL)=7.052 | | E(DIHE)=3.959 E(IMPR)=4.361 E(VDW )=19.936 E(ELEC)=30.717 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=2.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19953.124 E(kin)=903.709 temperature=50.877 | | Etotal =-20856.834 grad(E)=11.372 E(BOND)=902.131 E(ANGL)=433.879 | | E(DIHE)=2834.882 E(IMPR)=98.304 E(VDW )=1762.035 E(ELEC)=-26976.441 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=80.695 | | 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)=122.638 E(kin)=31.763 temperature=1.788 | | Etotal =96.209 grad(E)=0.456 E(BOND)=19.665 E(ANGL)=17.655 | | E(DIHE)=3.443 E(IMPR)=5.538 E(VDW )=38.456 E(ELEC)=96.862 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=2.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.01005 0.00784 -0.01027 ang. mom. [amu A/ps] : 94260.11525 73947.21536 -54945.91962 kin. ener. [Kcal/mol] : 0.09535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20436.127 E(kin)=443.286 temperature=24.956 | | Etotal =-20879.413 grad(E)=11.487 E(BOND)=917.251 E(ANGL)=440.335 | | E(DIHE)=2826.425 E(IMPR)=103.186 E(VDW )=1739.983 E(ELEC)=-26996.112 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=78.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20901.025 E(kin)=465.889 temperature=26.229 | | Etotal =-21366.914 grad(E)=8.065 E(BOND)=810.140 E(ANGL)=337.565 | | E(DIHE)=2828.594 E(IMPR)=79.475 E(VDW )=1813.450 E(ELEC)=-27322.446 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=79.308 | | 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)=-20733.342 E(kin)=500.821 temperature=28.195 | | Etotal =-21234.164 grad(E)=8.730 E(BOND)=809.383 E(ANGL)=357.241 | | E(DIHE)=2830.217 E(IMPR)=80.733 E(VDW )=1749.536 E(ELEC)=-27147.530 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=79.041 | | 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)=140.532 E(kin)=32.220 temperature=1.814 | | Etotal =114.617 grad(E)=0.707 E(BOND)=23.267 E(ANGL)=22.285 | | E(DIHE)=2.426 E(IMPR)=6.151 E(VDW )=27.479 E(ELEC)=99.077 | | E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=1.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20975.190 E(kin)=450.332 temperature=25.353 | | Etotal =-21425.522 grad(E)=7.610 E(BOND)=810.240 E(ANGL)=322.998 | | E(DIHE)=2824.906 E(IMPR)=76.338 E(VDW )=1903.962 E(ELEC)=-27453.914 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=82.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20945.750 E(kin)=452.597 temperature=25.480 | | Etotal =-21398.348 grad(E)=7.863 E(BOND)=794.673 E(ANGL)=335.645 | | E(DIHE)=2827.123 E(IMPR)=75.506 E(VDW )=1888.379 E(ELEC)=-27406.068 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=79.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.236 E(kin)=9.407 temperature=0.530 | | Etotal =18.945 grad(E)=0.278 E(BOND)=14.119 E(ANGL)=7.297 | | E(DIHE)=1.618 E(IMPR)=2.289 E(VDW )=29.907 E(ELEC)=42.929 | | E(HARM)=0.000 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=1.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20839.546 E(kin)=476.709 temperature=26.838 | | Etotal =-21316.256 grad(E)=8.296 E(BOND)=802.028 E(ANGL)=346.443 | | E(DIHE)=2828.670 E(IMPR)=78.120 E(VDW )=1818.958 E(ELEC)=-27276.799 | | E(HARM)=0.000 E(CDIH)=7.079 E(NCS )=0.000 E(NOE )=79.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.078 E(kin)=33.834 temperature=1.905 | | Etotal =116.134 grad(E)=0.691 E(BOND)=20.603 E(ANGL)=19.787 | | E(DIHE)=2.577 E(IMPR)=5.326 E(VDW )=75.127 E(ELEC)=150.133 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=1.834 | | 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 795844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20971.339 E(kin)=456.187 temperature=25.683 | | Etotal =-21427.525 grad(E)=7.587 E(BOND)=796.409 E(ANGL)=326.139 | | E(DIHE)=2831.537 E(IMPR)=74.276 E(VDW )=1880.750 E(ELEC)=-27420.885 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=77.782 | | 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)=-20977.785 E(kin)=443.760 temperature=24.983 | | Etotal =-21421.546 grad(E)=7.730 E(BOND)=791.703 E(ANGL)=328.783 | | E(DIHE)=2826.229 E(IMPR)=73.296 E(VDW )=1904.794 E(ELEC)=-27432.026 | | E(HARM)=0.000 E(CDIH)=7.135 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.006 E(kin)=7.201 temperature=0.405 | | Etotal =8.101 grad(E)=0.158 E(BOND)=14.266 E(ANGL)=5.677 | | E(DIHE)=2.120 E(IMPR)=1.290 E(VDW )=7.813 E(ELEC)=15.739 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=1.607 | | 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)=-20885.626 E(kin)=465.726 temperature=26.220 | | Etotal =-21351.352 grad(E)=8.108 E(BOND)=798.586 E(ANGL)=340.556 | | E(DIHE)=2827.856 E(IMPR)=76.512 E(VDW )=1847.570 E(ELEC)=-27328.541 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=79.011 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.934 E(kin)=31.964 temperature=1.800 | | Etotal =107.130 grad(E)=0.631 E(BOND)=19.352 E(ANGL)=18.468 | | E(DIHE)=2.692 E(IMPR)=4.963 E(VDW )=73.623 E(ELEC)=143.052 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=1.793 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20944.941 E(kin)=432.143 temperature=24.329 | | Etotal =-21377.084 grad(E)=8.090 E(BOND)=806.949 E(ANGL)=337.210 | | E(DIHE)=2829.801 E(IMPR)=81.930 E(VDW )=1825.316 E(ELEC)=-27339.317 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=74.020 | | 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)=-20964.138 E(kin)=440.533 temperature=24.801 | | Etotal =-21404.671 grad(E)=7.790 E(BOND)=791.966 E(ANGL)=329.286 | | E(DIHE)=2828.572 E(IMPR)=76.959 E(VDW )=1842.498 E(ELEC)=-27359.095 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=78.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.230 E(kin)=5.219 temperature=0.294 | | Etotal =12.290 grad(E)=0.152 E(BOND)=14.777 E(ANGL)=5.128 | | E(DIHE)=1.541 E(IMPR)=2.539 E(VDW )=15.062 E(ELEC)=22.859 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=2.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20905.254 E(kin)=459.428 temperature=25.865 | | Etotal =-21364.682 grad(E)=8.028 E(BOND)=796.931 E(ANGL)=337.739 | | E(DIHE)=2828.035 E(IMPR)=76.624 E(VDW )=1846.302 E(ELEC)=-27336.180 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=78.845 | | 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)=122.620 E(kin)=29.868 temperature=1.682 | | Etotal =95.804 grad(E)=0.568 E(BOND)=18.539 E(ANGL)=16.917 | | E(DIHE)=2.475 E(IMPR)=4.486 E(VDW )=64.240 E(ELEC)=125.114 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.886 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81922 4.94578 25.52213 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21377.084 grad(E)=8.090 E(BOND)=806.949 E(ANGL)=337.210 | | E(DIHE)=2829.801 E(IMPR)=81.930 E(VDW )=1825.316 E(ELEC)=-27339.317 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=74.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21385.055 grad(E)=7.853 E(BOND)=803.234 E(ANGL)=333.658 | | E(DIHE)=2829.730 E(IMPR)=81.250 E(VDW )=1825.152 E(ELEC)=-27339.126 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=74.049 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21446.105 grad(E)=5.846 E(BOND)=773.757 E(ANGL)=307.013 | | E(DIHE)=2829.130 E(IMPR)=76.395 E(VDW )=1823.747 E(ELEC)=-27337.404 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=74.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21514.847 grad(E)=4.206 E(BOND)=729.925 E(ANGL)=282.864 | | E(DIHE)=2827.855 E(IMPR)=74.568 E(VDW )=1820.694 E(ELEC)=-27332.785 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=75.039 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21539.755 grad(E)=6.017 E(BOND)=705.394 E(ANGL)=275.410 | | E(DIHE)=2827.191 E(IMPR)=83.802 E(VDW )=1817.887 E(ELEC)=-27332.007 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=75.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21542.821 grad(E)=4.399 E(BOND)=709.780 E(ANGL)=276.792 | | E(DIHE)=2827.339 E(IMPR)=74.498 E(VDW )=1818.546 E(ELEC)=-27332.201 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=75.379 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21575.727 grad(E)=2.383 E(BOND)=695.518 E(ANGL)=268.414 | | E(DIHE)=2827.188 E(IMPR)=67.534 E(VDW )=1815.887 E(ELEC)=-27333.169 | | E(HARM)=0.000 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=75.779 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21576.782 grad(E)=2.735 E(BOND)=694.956 E(ANGL)=267.627 | | E(DIHE)=2827.172 E(IMPR)=68.448 E(VDW )=1815.376 E(ELEC)=-27333.379 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=75.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.698 grad(E)=2.575 E(BOND)=691.063 E(ANGL)=265.164 | | E(DIHE)=2827.063 E(IMPR)=66.129 E(VDW )=1813.460 E(ELEC)=-27335.721 | | E(HARM)=0.000 E(CDIH)=7.084 E(NCS )=0.000 E(NOE )=76.059 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21589.701 grad(E)=2.533 E(BOND)=691.093 E(ANGL)=265.181 | | E(DIHE)=2827.064 E(IMPR)=66.014 E(VDW )=1813.490 E(ELEC)=-27335.684 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=76.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.018 grad(E)=2.564 E(BOND)=687.115 E(ANGL)=262.463 | | E(DIHE)=2826.812 E(IMPR)=66.346 E(VDW )=1811.416 E(ELEC)=-27339.373 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=76.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21602.171 grad(E)=2.867 E(BOND)=686.894 E(ANGL)=262.271 | | E(DIHE)=2826.785 E(IMPR)=67.325 E(VDW )=1811.171 E(ELEC)=-27339.833 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=76.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.779 grad(E)=1.750 E(BOND)=684.940 E(ANGL)=259.382 | | E(DIHE)=2826.500 E(IMPR)=63.775 E(VDW )=1808.786 E(ELEC)=-27345.443 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=76.280 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21620.835 grad(E)=2.198 E(BOND)=685.829 E(ANGL)=259.065 | | E(DIHE)=2826.403 E(IMPR)=65.014 E(VDW )=1807.738 E(ELEC)=-27348.220 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=76.340 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21633.665 grad(E)=2.156 E(BOND)=684.244 E(ANGL)=256.394 | | E(DIHE)=2826.373 E(IMPR)=65.141 E(VDW )=1805.589 E(ELEC)=-27354.694 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=76.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21634.041 grad(E)=2.554 E(BOND)=684.514 E(ANGL)=256.217 | | E(DIHE)=2826.376 E(IMPR)=66.358 E(VDW )=1805.203 E(ELEC)=-27356.001 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=76.310 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.554 grad(E)=2.392 E(BOND)=686.110 E(ANGL)=254.236 | | E(DIHE)=2826.385 E(IMPR)=64.084 E(VDW )=1803.074 E(ELEC)=-27365.572 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=76.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21648.697 grad(E)=2.641 E(BOND)=686.616 E(ANGL)=254.222 | | E(DIHE)=2826.393 E(IMPR)=64.690 E(VDW )=1802.884 E(ELEC)=-27366.617 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=76.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.742 grad(E)=2.463 E(BOND)=688.113 E(ANGL)=252.067 | | E(DIHE)=2826.213 E(IMPR)=64.074 E(VDW )=1801.242 E(ELEC)=-27380.195 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=76.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21666.211 grad(E)=2.898 E(BOND)=689.067 E(ANGL)=252.212 | | E(DIHE)=2826.190 E(IMPR)=65.435 E(VDW )=1801.037 E(ELEC)=-27382.842 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=76.055 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.572 grad(E)=4.085 E(BOND)=694.704 E(ANGL)=253.522 | | E(DIHE)=2826.154 E(IMPR)=69.762 E(VDW )=1800.174 E(ELEC)=-27400.222 | | E(HARM)=0.000 E(CDIH)=6.578 E(NCS )=0.000 E(NOE )=75.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21677.301 grad(E)=2.357 E(BOND)=691.482 E(ANGL)=252.385 | | E(DIHE)=2826.145 E(IMPR)=63.788 E(VDW )=1800.311 E(ELEC)=-27393.856 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=75.856 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21687.826 grad(E)=1.431 E(BOND)=691.955 E(ANGL)=251.082 | | E(DIHE)=2826.312 E(IMPR)=61.372 E(VDW )=1799.888 E(ELEC)=-27400.625 | | E(HARM)=0.000 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=75.598 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21690.276 grad(E)=1.768 E(BOND)=694.228 E(ANGL)=250.934 | | E(DIHE)=2826.460 E(IMPR)=62.128 E(VDW )=1799.774 E(ELEC)=-27405.814 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=75.407 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21696.643 grad(E)=2.131 E(BOND)=694.300 E(ANGL)=249.205 | | E(DIHE)=2826.671 E(IMPR)=62.447 E(VDW )=1799.762 E(ELEC)=-27410.631 | | E(HARM)=0.000 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=75.105 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21696.748 grad(E)=1.880 E(BOND)=694.108 E(ANGL)=249.292 | | E(DIHE)=2826.643 E(IMPR)=61.904 E(VDW )=1799.747 E(ELEC)=-27410.087 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=75.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.822 grad(E)=1.924 E(BOND)=693.377 E(ANGL)=248.488 | | E(DIHE)=2826.816 E(IMPR)=61.453 E(VDW )=1799.861 E(ELEC)=-27414.163 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=74.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21702.845 grad(E)=1.810 E(BOND)=693.353 E(ANGL)=248.494 | | E(DIHE)=2826.804 E(IMPR)=61.223 E(VDW )=1799.847 E(ELEC)=-27413.928 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=74.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.295 grad(E)=1.249 E(BOND)=691.270 E(ANGL)=247.835 | | E(DIHE)=2826.836 E(IMPR)=59.731 E(VDW )=1799.835 E(ELEC)=-27418.115 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=74.893 | | 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= 0.0002 ----------------------- | Etotal =-21714.036 grad(E)=1.725 E(BOND)=690.935 E(ANGL)=248.426 | | E(DIHE)=2826.915 E(IMPR)=60.535 E(VDW )=1800.059 E(ELEC)=-27422.205 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=74.859 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21722.643 grad(E)=1.907 E(BOND)=687.673 E(ANGL)=248.036 | | E(DIHE)=2826.912 E(IMPR)=61.165 E(VDW )=1800.882 E(ELEC)=-27428.807 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=74.890 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-21722.850 grad(E)=1.637 E(BOND)=687.675 E(ANGL)=247.867 | | E(DIHE)=2826.902 E(IMPR)=60.451 E(VDW )=1800.724 E(ELEC)=-27427.930 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=74.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21722.887 grad(E)=3.566 E(BOND)=686.563 E(ANGL)=247.173 | | E(DIHE)=2827.123 E(IMPR)=65.302 E(VDW )=1801.611 E(ELEC)=-27432.093 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=74.905 | | 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= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-21726.831 grad(E)=1.590 E(BOND)=686.452 E(ANGL)=247.153 | | E(DIHE)=2827.003 E(IMPR)=60.046 E(VDW )=1801.100 E(ELEC)=-27430.021 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=74.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21731.601 grad(E)=1.148 E(BOND)=685.471 E(ANGL)=246.247 | | E(DIHE)=2827.032 E(IMPR)=59.008 E(VDW )=1801.504 E(ELEC)=-27432.237 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=74.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.982 grad(E)=1.461 E(BOND)=685.433 E(ANGL)=246.120 | | E(DIHE)=2827.051 E(IMPR)=59.429 E(VDW )=1801.688 E(ELEC)=-27433.062 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=74.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.431 grad(E)=1.460 E(BOND)=684.825 E(ANGL)=245.360 | | E(DIHE)=2826.819 E(IMPR)=59.288 E(VDW )=1802.339 E(ELEC)=-27437.588 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=75.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21737.798 grad(E)=1.887 E(BOND)=684.922 E(ANGL)=245.308 | | E(DIHE)=2826.750 E(IMPR)=60.133 E(VDW )=1802.601 E(ELEC)=-27439.102 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=75.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21744.356 grad(E)=1.322 E(BOND)=686.344 E(ANGL)=245.415 | | E(DIHE)=2826.595 E(IMPR)=58.467 E(VDW )=1804.036 E(ELEC)=-27447.123 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=75.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21744.464 grad(E)=1.490 E(BOND)=686.739 E(ANGL)=245.569 | | E(DIHE)=2826.577 E(IMPR)=58.702 E(VDW )=1804.277 E(ELEC)=-27448.290 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=75.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.598 grad(E)=1.351 E(BOND)=687.740 E(ANGL)=245.427 | | E(DIHE)=2826.598 E(IMPR)=58.338 E(VDW )=1805.458 E(ELEC)=-27455.220 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=75.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21749.895 grad(E)=1.704 E(BOND)=688.336 E(ANGL)=245.569 | | E(DIHE)=2826.613 E(IMPR)=58.957 E(VDW )=1805.859 E(ELEC)=-27457.327 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=75.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.799 grad(E)=1.486 E(BOND)=690.836 E(ANGL)=245.880 | | E(DIHE)=2826.622 E(IMPR)=58.289 E(VDW )=1807.803 E(ELEC)=-27466.307 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=75.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21754.845 grad(E)=1.347 E(BOND)=690.505 E(ANGL)=245.784 | | E(DIHE)=2826.619 E(IMPR)=58.070 E(VDW )=1807.617 E(ELEC)=-27465.517 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=75.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21759.280 grad(E)=0.959 E(BOND)=690.408 E(ANGL)=244.796 | | E(DIHE)=2826.257 E(IMPR)=57.606 E(VDW )=1808.652 E(ELEC)=-27469.141 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=75.838 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21760.282 grad(E)=1.341 E(BOND)=691.047 E(ANGL)=244.467 | | E(DIHE)=2826.012 E(IMPR)=58.320 E(VDW )=1809.515 E(ELEC)=-27471.855 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=75.936 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21764.186 grad(E)=1.851 E(BOND)=691.775 E(ANGL)=243.529 | | E(DIHE)=2825.815 E(IMPR)=58.421 E(VDW )=1811.802 E(ELEC)=-27478.275 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=76.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21764.505 grad(E)=1.423 E(BOND)=691.352 E(ANGL)=243.567 | | E(DIHE)=2825.849 E(IMPR)=57.718 E(VDW )=1811.275 E(ELEC)=-27476.895 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=76.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.689 grad(E)=1.993 E(BOND)=692.044 E(ANGL)=243.335 | | E(DIHE)=2825.932 E(IMPR)=58.891 E(VDW )=1813.274 E(ELEC)=-27483.214 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=76.585 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21767.353 grad(E)=1.263 E(BOND)=691.620 E(ANGL)=243.265 | | E(DIHE)=2825.898 E(IMPR)=57.522 E(VDW )=1812.594 E(ELEC)=-27481.160 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=76.475 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.670 grad(E)=0.867 E(BOND)=691.370 E(ANGL)=243.329 | | E(DIHE)=2825.783 E(IMPR)=56.942 E(VDW )=1813.688 E(ELEC)=-27484.839 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=76.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21771.632 grad(E)=1.193 E(BOND)=691.756 E(ANGL)=243.788 | | E(DIHE)=2825.696 E(IMPR)=57.331 E(VDW )=1814.740 E(ELEC)=-27488.150 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=76.771 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-21774.809 grad(E)=1.729 E(BOND)=690.643 E(ANGL)=243.592 | | E(DIHE)=2825.261 E(IMPR)=58.159 E(VDW )=1816.782 E(ELEC)=-27492.458 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=76.850 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21774.899 grad(E)=1.474 E(BOND)=690.698 E(ANGL)=243.549 | | E(DIHE)=2825.320 E(IMPR)=57.694 E(VDW )=1816.478 E(ELEC)=-27491.847 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=76.838 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.440 grad(E)=1.013 E(BOND)=689.520 E(ANGL)=242.953 | | E(DIHE)=2825.025 E(IMPR)=57.145 E(VDW )=1818.273 E(ELEC)=-27494.523 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=76.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21778.465 grad(E)=1.098 E(BOND)=689.484 E(ANGL)=242.948 | | E(DIHE)=2825.000 E(IMPR)=57.260 E(VDW )=1818.446 E(ELEC)=-27494.768 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=76.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.256 grad(E)=0.725 E(BOND)=688.306 E(ANGL)=242.219 | | E(DIHE)=2825.033 E(IMPR)=56.787 E(VDW )=1819.631 E(ELEC)=-27496.341 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=76.735 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21781.820 grad(E)=0.963 E(BOND)=687.897 E(ANGL)=241.961 | | E(DIHE)=2825.066 E(IMPR)=57.110 E(VDW )=1820.494 E(ELEC)=-27497.432 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=76.682 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21784.460 grad(E)=0.989 E(BOND)=687.797 E(ANGL)=241.721 | | E(DIHE)=2825.102 E(IMPR)=57.113 E(VDW )=1822.525 E(ELEC)=-27501.594 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=76.493 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21784.461 grad(E)=1.013 E(BOND)=687.812 E(ANGL)=241.726 | | E(DIHE)=2825.104 E(IMPR)=57.146 E(VDW )=1822.577 E(ELEC)=-27501.698 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=76.488 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21786.031 grad(E)=1.639 E(BOND)=688.782 E(ANGL)=241.755 | | E(DIHE)=2825.046 E(IMPR)=58.195 E(VDW )=1824.771 E(ELEC)=-27507.175 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=76.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21786.340 grad(E)=1.128 E(BOND)=688.380 E(ANGL)=241.666 | | E(DIHE)=2825.059 E(IMPR)=57.353 E(VDW )=1824.124 E(ELEC)=-27505.595 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=76.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21788.813 grad(E)=0.830 E(BOND)=689.223 E(ANGL)=241.520 | | E(DIHE)=2825.020 E(IMPR)=57.019 E(VDW )=1825.636 E(ELEC)=-27509.721 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=76.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21789.088 grad(E)=1.095 E(BOND)=689.844 E(ANGL)=241.603 | | E(DIHE)=2825.007 E(IMPR)=57.313 E(VDW )=1826.360 E(ELEC)=-27511.627 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=76.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.110 grad(E)=1.312 E(BOND)=690.813 E(ANGL)=241.133 | | E(DIHE)=2824.946 E(IMPR)=57.773 E(VDW )=1828.604 E(ELEC)=-27516.623 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=75.824 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21791.212 grad(E)=1.059 E(BOND)=690.560 E(ANGL)=241.165 | | E(DIHE)=2824.954 E(IMPR)=57.373 E(VDW )=1828.191 E(ELEC)=-27515.727 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=75.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.675 grad(E)=0.722 E(BOND)=690.765 E(ANGL)=240.781 | | E(DIHE)=2824.870 E(IMPR)=56.909 E(VDW )=1829.963 E(ELEC)=-27519.159 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=75.773 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21793.821 grad(E)=0.888 E(BOND)=691.026 E(ANGL)=240.787 | | E(DIHE)=2824.848 E(IMPR)=57.028 E(VDW )=1830.532 E(ELEC)=-27520.224 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=75.747 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21795.663 grad(E)=1.093 E(BOND)=691.619 E(ANGL)=241.115 | | E(DIHE)=2824.898 E(IMPR)=57.223 E(VDW )=1832.294 E(ELEC)=-27524.819 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=75.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.663 grad(E)=1.104 E(BOND)=691.628 E(ANGL)=241.121 | | E(DIHE)=2824.898 E(IMPR)=57.236 E(VDW )=1832.311 E(ELEC)=-27524.863 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=75.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.860 grad(E)=0.747 E(BOND)=692.448 E(ANGL)=241.710 | | E(DIHE)=2824.844 E(IMPR)=57.014 E(VDW )=1834.112 E(ELEC)=-27529.900 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=75.754 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.944 grad(E)=0.887 E(BOND)=692.760 E(ANGL)=241.927 | | E(DIHE)=2824.833 E(IMPR)=57.186 E(VDW )=1834.555 E(ELEC)=-27531.100 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=75.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21800.075 grad(E)=0.628 E(BOND)=692.607 E(ANGL)=241.748 | | E(DIHE)=2824.737 E(IMPR)=57.034 E(VDW )=1836.168 E(ELEC)=-27534.353 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=75.773 | | 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= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-21800.621 grad(E)=0.880 E(BOND)=692.872 E(ANGL)=241.853 | | E(DIHE)=2824.684 E(IMPR)=57.389 E(VDW )=1837.542 E(ELEC)=-27537.026 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=75.786 | | 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= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-21802.554 grad(E)=1.195 E(BOND)=691.726 E(ANGL)=241.289 | | E(DIHE)=2824.673 E(IMPR)=57.484 E(VDW )=1841.003 E(ELEC)=-27540.815 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=75.745 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21802.701 grad(E)=0.926 E(BOND)=691.829 E(ANGL)=241.315 | | E(DIHE)=2824.665 E(IMPR)=57.174 E(VDW )=1840.260 E(ELEC)=-27540.022 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=75.753 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21804.012 grad(E)=1.347 E(BOND)=690.862 E(ANGL)=241.278 | | E(DIHE)=2824.412 E(IMPR)=57.509 E(VDW )=1843.187 E(ELEC)=-27543.207 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=75.713 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21804.220 grad(E)=0.951 E(BOND)=691.019 E(ANGL)=241.220 | | E(DIHE)=2824.478 E(IMPR)=57.048 E(VDW )=1842.384 E(ELEC)=-27542.349 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=75.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21806.005 grad(E)=0.658 E(BOND)=690.848 E(ANGL)=241.494 | | E(DIHE)=2824.160 E(IMPR)=56.636 E(VDW )=1844.663 E(ELEC)=-27545.677 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=75.681 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21806.062 grad(E)=0.770 E(BOND)=690.897 E(ANGL)=241.611 | | E(DIHE)=2824.098 E(IMPR)=56.710 E(VDW )=1845.157 E(ELEC)=-27546.383 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=75.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21807.576 grad(E)=0.726 E(BOND)=691.067 E(ANGL)=241.976 | | E(DIHE)=2823.840 E(IMPR)=56.575 E(VDW )=1847.059 E(ELEC)=-27549.967 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=75.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21807.679 grad(E)=0.934 E(BOND)=691.230 E(ANGL)=242.173 | | E(DIHE)=2823.757 E(IMPR)=56.737 E(VDW )=1847.708 E(ELEC)=-27551.169 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=75.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21808.685 grad(E)=1.113 E(BOND)=691.700 E(ANGL)=242.561 | | E(DIHE)=2823.535 E(IMPR)=56.802 E(VDW )=1850.332 E(ELEC)=-27555.498 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=75.574 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21808.852 grad(E)=0.766 E(BOND)=691.494 E(ANGL)=242.403 | | E(DIHE)=2823.594 E(IMPR)=56.484 E(VDW )=1849.605 E(ELEC)=-27554.313 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=75.588 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21810.067 grad(E)=0.567 E(BOND)=691.312 E(ANGL)=241.942 | | E(DIHE)=2823.561 E(IMPR)=56.400 E(VDW )=1850.893 E(ELEC)=-27555.948 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=75.542 | | 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= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-21810.600 grad(E)=0.837 E(BOND)=691.378 E(ANGL)=241.554 | | E(DIHE)=2823.529 E(IMPR)=56.736 E(VDW )=1852.510 E(ELEC)=-27557.957 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=75.488 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21812.031 grad(E)=1.020 E(BOND)=691.938 E(ANGL)=240.726 | | E(DIHE)=2823.361 E(IMPR)=57.078 E(VDW )=1855.458 E(ELEC)=-27562.157 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=75.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21812.079 grad(E)=0.854 E(BOND)=691.801 E(ANGL)=240.820 | | E(DIHE)=2823.386 E(IMPR)=56.854 E(VDW )=1854.999 E(ELEC)=-27561.514 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=75.459 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21813.793 grad(E)=0.665 E(BOND)=692.807 E(ANGL)=240.450 | | E(DIHE)=2823.156 E(IMPR)=56.654 E(VDW )=1857.463 E(ELEC)=-27566.034 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=75.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21813.837 grad(E)=0.773 E(BOND)=693.070 E(ANGL)=240.429 | | E(DIHE)=2823.116 E(IMPR)=56.755 E(VDW )=1857.934 E(ELEC)=-27566.881 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=75.530 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21815.093 grad(E)=0.992 E(BOND)=694.123 E(ANGL)=240.677 | | E(DIHE)=2822.992 E(IMPR)=56.843 E(VDW )=1860.335 E(ELEC)=-27571.963 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=75.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21815.112 grad(E)=0.880 E(BOND)=693.976 E(ANGL)=240.628 | | E(DIHE)=2823.004 E(IMPR)=56.735 E(VDW )=1860.068 E(ELEC)=-27571.406 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=75.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21816.326 grad(E)=0.775 E(BOND)=694.535 E(ANGL)=240.908 | | E(DIHE)=2823.006 E(IMPR)=56.623 E(VDW )=1862.117 E(ELEC)=-27575.506 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=75.797 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21816.329 grad(E)=0.739 E(BOND)=694.497 E(ANGL)=240.888 | | E(DIHE)=2823.005 E(IMPR)=56.592 E(VDW )=1862.022 E(ELEC)=-27575.318 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=75.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21817.545 grad(E)=0.540 E(BOND)=694.244 E(ANGL)=240.760 | | E(DIHE)=2823.075 E(IMPR)=56.309 E(VDW )=1863.344 E(ELEC)=-27577.307 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=75.906 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21817.818 grad(E)=0.761 E(BOND)=694.235 E(ANGL)=240.773 | | E(DIHE)=2823.134 E(IMPR)=56.410 E(VDW )=1864.352 E(ELEC)=-27578.792 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=75.995 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21818.779 grad(E)=1.209 E(BOND)=693.662 E(ANGL)=240.568 | | E(DIHE)=2823.094 E(IMPR)=56.808 E(VDW )=1866.551 E(ELEC)=-27581.767 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=76.188 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21818.917 grad(E)=0.871 E(BOND)=693.747 E(ANGL)=240.577 | | E(DIHE)=2823.103 E(IMPR)=56.438 E(VDW )=1865.968 E(ELEC)=-27580.991 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=76.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21820.329 grad(E)=0.560 E(BOND)=693.412 E(ANGL)=240.463 | | E(DIHE)=2823.022 E(IMPR)=56.221 E(VDW )=1867.580 E(ELEC)=-27583.456 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=76.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21820.454 grad(E)=0.700 E(BOND)=693.397 E(ANGL)=240.491 | | E(DIHE)=2822.993 E(IMPR)=56.359 E(VDW )=1868.236 E(ELEC)=-27584.435 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=76.283 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21821.898 grad(E)=0.481 E(BOND)=693.213 E(ANGL)=240.698 | | E(DIHE)=2822.961 E(IMPR)=56.144 E(VDW )=1869.823 E(ELEC)=-27587.225 | | E(HARM)=0.000 E(CDIH)=6.178 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= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-21822.262 grad(E)=0.658 E(BOND)=693.350 E(ANGL)=241.058 | | E(DIHE)=2822.944 E(IMPR)=56.247 E(VDW )=1871.140 E(ELEC)=-27589.484 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=76.332 | | 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= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-21823.263 grad(E)=1.085 E(BOND)=693.209 E(ANGL)=240.830 | | E(DIHE)=2823.122 E(IMPR)=56.688 E(VDW )=1873.846 E(ELEC)=-27593.286 | | E(HARM)=0.000 E(CDIH)=6.018 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21823.424 grad(E)=0.770 E(BOND)=693.141 E(ANGL)=240.827 | | E(DIHE)=2823.071 E(IMPR)=56.326 E(VDW )=1873.101 E(ELEC)=-27592.256 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=76.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21824.335 grad(E)=0.841 E(BOND)=693.058 E(ANGL)=240.415 | | E(DIHE)=2823.181 E(IMPR)=56.232 E(VDW )=1875.211 E(ELEC)=-27594.715 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=76.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21824.380 grad(E)=0.678 E(BOND)=693.032 E(ANGL)=240.460 | | E(DIHE)=2823.161 E(IMPR)=56.118 E(VDW )=1874.832 E(ELEC)=-27594.278 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=76.263 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.387 grad(E)=0.544 E(BOND)=692.852 E(ANGL)=240.213 | | E(DIHE)=2823.125 E(IMPR)=55.897 E(VDW )=1876.195 E(ELEC)=-27595.946 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=76.195 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21825.528 grad(E)=0.753 E(BOND)=692.846 E(ANGL)=240.143 | | E(DIHE)=2823.110 E(IMPR)=56.008 E(VDW )=1876.943 E(ELEC)=-27596.847 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=76.159 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21826.625 grad(E)=0.783 E(BOND)=693.235 E(ANGL)=240.207 | | E(DIHE)=2823.022 E(IMPR)=55.968 E(VDW )=1879.105 E(ELEC)=-27600.355 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=76.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21826.627 grad(E)=0.749 E(BOND)=693.208 E(ANGL)=240.198 | | E(DIHE)=2823.026 E(IMPR)=55.939 E(VDW )=1879.011 E(ELEC)=-27600.204 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=76.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21827.673 grad(E)=0.735 E(BOND)=694.028 E(ANGL)=240.342 | | E(DIHE)=2823.026 E(IMPR)=56.018 E(VDW )=1881.012 E(ELEC)=-27604.185 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=75.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21827.674 grad(E)=0.710 E(BOND)=693.992 E(ANGL)=240.332 | | E(DIHE)=2823.026 E(IMPR)=55.992 E(VDW )=1880.942 E(ELEC)=-27604.049 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=75.953 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21828.719 grad(E)=0.674 E(BOND)=694.583 E(ANGL)=240.285 | | E(DIHE)=2823.046 E(IMPR)=55.970 E(VDW )=1882.634 E(ELEC)=-27607.329 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=75.953 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21828.730 grad(E)=0.746 E(BOND)=694.675 E(ANGL)=240.297 | | E(DIHE)=2823.049 E(IMPR)=56.030 E(VDW )=1882.828 E(ELEC)=-27607.701 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=75.953 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21829.816 grad(E)=0.621 E(BOND)=695.031 E(ANGL)=240.093 | | E(DIHE)=2823.029 E(IMPR)=55.921 E(VDW )=1884.722 E(ELEC)=-27610.841 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=76.003 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21829.817 grad(E)=0.638 E(BOND)=695.048 E(ANGL)=240.091 | | E(DIHE)=2823.028 E(IMPR)=55.936 E(VDW )=1884.777 E(ELEC)=-27610.930 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=76.005 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.957 grad(E)=0.455 E(BOND)=694.691 E(ANGL)=239.979 | | E(DIHE)=2822.907 E(IMPR)=55.625 E(VDW )=1886.202 E(ELEC)=-27612.734 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=76.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21831.213 grad(E)=0.636 E(BOND)=694.642 E(ANGL)=240.038 | | E(DIHE)=2822.823 E(IMPR)=55.593 E(VDW )=1887.287 E(ELEC)=-27614.079 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=76.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-21831.833 grad(E)=1.280 E(BOND)=694.795 E(ANGL)=240.396 | | E(DIHE)=2822.666 E(IMPR)=56.194 E(VDW )=1889.785 E(ELEC)=-27618.030 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=76.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21832.109 grad(E)=0.791 E(BOND)=694.645 E(ANGL)=240.208 | | E(DIHE)=2822.719 E(IMPR)=55.657 E(VDW )=1888.885 E(ELEC)=-27616.624 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=76.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21833.177 grad(E)=0.516 E(BOND)=694.996 E(ANGL)=240.603 | | E(DIHE)=2822.694 E(IMPR)=55.326 E(VDW )=1890.553 E(ELEC)=-27619.591 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=76.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21833.218 grad(E)=0.609 E(BOND)=695.137 E(ANGL)=240.739 | | E(DIHE)=2822.689 E(IMPR)=55.352 E(VDW )=1890.957 E(ELEC)=-27620.299 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=76.003 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21834.176 grad(E)=0.492 E(BOND)=694.934 E(ANGL)=240.839 | | E(DIHE)=2822.634 E(IMPR)=55.264 E(VDW )=1892.096 E(ELEC)=-27622.150 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=75.980 | | 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21834.411 grad(E)=0.739 E(BOND)=694.917 E(ANGL)=241.021 | | E(DIHE)=2822.595 E(IMPR)=55.446 E(VDW )=1893.017 E(ELEC)=-27623.621 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=75.963 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21834.980 grad(E)=1.113 E(BOND)=694.422 E(ANGL)=241.035 | | E(DIHE)=2822.529 E(IMPR)=55.833 E(VDW )=1895.144 E(ELEC)=-27626.168 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=75.938 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21835.194 grad(E)=0.686 E(BOND)=694.526 E(ANGL)=240.985 | | E(DIHE)=2822.550 E(IMPR)=55.414 E(VDW )=1894.406 E(ELEC)=-27625.295 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=75.946 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21836.104 grad(E)=0.448 E(BOND)=693.968 E(ANGL)=240.746 | | E(DIHE)=2822.540 E(IMPR)=55.232 E(VDW )=1895.645 E(ELEC)=-27626.395 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=75.935 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21836.228 grad(E)=0.580 E(BOND)=693.767 E(ANGL)=240.678 | | E(DIHE)=2822.539 E(IMPR)=55.322 E(VDW )=1896.307 E(ELEC)=-27626.972 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=75.930 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21837.213 grad(E)=0.434 E(BOND)=693.635 E(ANGL)=240.543 | | E(DIHE)=2822.468 E(IMPR)=55.141 E(VDW )=1897.721 E(ELEC)=-27628.750 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=75.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21837.338 grad(E)=0.583 E(BOND)=693.692 E(ANGL)=240.550 | | E(DIHE)=2822.437 E(IMPR)=55.203 E(VDW )=1898.442 E(ELEC)=-27629.642 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=75.897 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21838.001 grad(E)=0.997 E(BOND)=694.281 E(ANGL)=240.750 | | E(DIHE)=2822.358 E(IMPR)=55.330 E(VDW )=1900.647 E(ELEC)=-27633.416 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=75.908 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21838.129 grad(E)=0.692 E(BOND)=694.044 E(ANGL)=240.650 | | E(DIHE)=2822.379 E(IMPR)=55.097 E(VDW )=1900.009 E(ELEC)=-27632.335 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=75.904 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21838.992 grad(E)=0.550 E(BOND)=694.471 E(ANGL)=240.811 | | E(DIHE)=2822.340 E(IMPR)=54.738 E(VDW )=1901.515 E(ELEC)=-27635.021 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=75.963 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21838.999 grad(E)=0.601 E(BOND)=694.533 E(ANGL)=240.839 | | E(DIHE)=2822.337 E(IMPR)=54.747 E(VDW )=1901.666 E(ELEC)=-27635.287 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=75.969 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.776 grad(E)=0.569 E(BOND)=694.551 E(ANGL)=240.793 | | E(DIHE)=2822.169 E(IMPR)=54.744 E(VDW )=1902.858 E(ELEC)=-27637.125 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=76.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21839.804 grad(E)=0.686 E(BOND)=694.588 E(ANGL)=240.804 | | E(DIHE)=2822.131 E(IMPR)=54.832 E(VDW )=1903.134 E(ELEC)=-27637.544 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=76.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21840.625 grad(E)=0.561 E(BOND)=694.722 E(ANGL)=240.633 | | E(DIHE)=2821.899 E(IMPR)=54.889 E(VDW )=1904.587 E(ELEC)=-27639.692 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=76.243 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21840.625 grad(E)=0.573 E(BOND)=694.729 E(ANGL)=240.632 | | E(DIHE)=2821.894 E(IMPR)=54.899 E(VDW )=1904.618 E(ELEC)=-27639.737 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=76.246 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21841.367 grad(E)=0.510 E(BOND)=694.912 E(ANGL)=240.288 | | E(DIHE)=2821.809 E(IMPR)=54.993 E(VDW )=1905.649 E(ELEC)=-27641.459 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=76.328 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21841.436 grad(E)=0.680 E(BOND)=695.043 E(ANGL)=240.185 | | E(DIHE)=2821.777 E(IMPR)=55.163 E(VDW )=1906.077 E(ELEC)=-27642.165 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=76.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.127 grad(E)=0.633 E(BOND)=695.662 E(ANGL)=239.944 | | E(DIHE)=2821.748 E(IMPR)=55.239 E(VDW )=1907.547 E(ELEC)=-27644.884 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=76.439 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21842.143 grad(E)=0.545 E(BOND)=695.562 E(ANGL)=239.960 | | E(DIHE)=2821.751 E(IMPR)=55.165 E(VDW )=1907.356 E(ELEC)=-27644.536 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=76.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.822 grad(E)=0.383 E(BOND)=695.725 E(ANGL)=239.943 | | E(DIHE)=2821.791 E(IMPR)=55.115 E(VDW )=1908.125 E(ELEC)=-27646.100 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=76.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-21843.049 grad(E)=0.535 E(BOND)=696.036 E(ANGL)=240.012 | | E(DIHE)=2821.840 E(IMPR)=55.255 E(VDW )=1908.904 E(ELEC)=-27647.662 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=76.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21843.915 grad(E)=0.550 E(BOND)=695.711 E(ANGL)=240.065 | | E(DIHE)=2821.753 E(IMPR)=55.182 E(VDW )=1910.424 E(ELEC)=-27649.460 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=76.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21843.915 grad(E)=0.542 E(BOND)=695.712 E(ANGL)=240.063 | | E(DIHE)=2821.754 E(IMPR)=55.178 E(VDW )=1910.403 E(ELEC)=-27649.437 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=76.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21844.528 grad(E)=0.845 E(BOND)=695.017 E(ANGL)=239.916 | | E(DIHE)=2821.820 E(IMPR)=55.196 E(VDW )=1911.991 E(ELEC)=-27650.764 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=76.257 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21844.585 grad(E)=0.644 E(BOND)=695.130 E(ANGL)=239.917 | | E(DIHE)=2821.804 E(IMPR)=55.079 E(VDW )=1911.629 E(ELEC)=-27650.465 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=76.283 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21845.261 grad(E)=0.500 E(BOND)=694.683 E(ANGL)=239.877 | | E(DIHE)=2821.849 E(IMPR)=54.879 E(VDW )=1912.792 E(ELEC)=-27651.622 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=76.195 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21845.261 grad(E)=0.504 E(BOND)=694.680 E(ANGL)=239.878 | | E(DIHE)=2821.849 E(IMPR)=54.880 E(VDW )=1912.802 E(ELEC)=-27651.631 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=76.194 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21845.872 grad(E)=0.384 E(BOND)=694.691 E(ANGL)=240.016 | | E(DIHE)=2821.840 E(IMPR)=54.764 E(VDW )=1913.507 E(ELEC)=-27652.909 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=76.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21846.078 grad(E)=0.575 E(BOND)=694.840 E(ANGL)=240.246 | | E(DIHE)=2821.834 E(IMPR)=54.806 E(VDW )=1914.229 E(ELEC)=-27654.195 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=76.039 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.237 grad(E)=1.084 E(BOND)=695.307 E(ANGL)=240.505 | | E(DIHE)=2821.830 E(IMPR)=55.238 E(VDW )=1915.617 E(ELEC)=-27656.691 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=75.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21846.531 grad(E)=0.544 E(BOND)=695.049 E(ANGL)=240.357 | | E(DIHE)=2821.830 E(IMPR)=54.770 E(VDW )=1914.993 E(ELEC)=-27655.579 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=75.931 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.135 grad(E)=0.365 E(BOND)=695.127 E(ANGL)=240.166 | | E(DIHE)=2821.828 E(IMPR)=54.787 E(VDW )=1915.596 E(ELEC)=-27656.558 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=75.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21847.326 grad(E)=0.486 E(BOND)=695.338 E(ANGL)=240.061 | | E(DIHE)=2821.828 E(IMPR)=54.956 E(VDW )=1916.185 E(ELEC)=-27657.496 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=75.730 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21847.987 grad(E)=0.519 E(BOND)=695.388 E(ANGL)=239.731 | | E(DIHE)=2821.869 E(IMPR)=54.981 E(VDW )=1917.059 E(ELEC)=-27658.762 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=75.672 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21847.989 grad(E)=0.542 E(BOND)=695.398 E(ANGL)=239.720 | | E(DIHE)=2821.871 E(IMPR)=54.999 E(VDW )=1917.099 E(ELEC)=-27658.819 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=75.670 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21848.546 grad(E)=0.629 E(BOND)=695.640 E(ANGL)=239.702 | | E(DIHE)=2821.853 E(IMPR)=55.115 E(VDW )=1917.964 E(ELEC)=-27660.622 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=75.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21848.560 grad(E)=0.538 E(BOND)=695.586 E(ANGL)=239.691 | | E(DIHE)=2821.855 E(IMPR)=55.044 E(VDW )=1917.844 E(ELEC)=-27660.375 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=75.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.143 grad(E)=0.495 E(BOND)=695.964 E(ANGL)=240.067 | | E(DIHE)=2821.712 E(IMPR)=54.996 E(VDW )=1918.581 E(ELEC)=-27662.356 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=75.808 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21849.144 grad(E)=0.511 E(BOND)=695.980 E(ANGL)=240.081 | | E(DIHE)=2821.708 E(IMPR)=55.005 E(VDW )=1918.604 E(ELEC)=-27662.419 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=75.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.685 grad(E)=0.526 E(BOND)=696.339 E(ANGL)=240.447 | | E(DIHE)=2821.633 E(IMPR)=54.967 E(VDW )=1919.209 E(ELEC)=-27664.273 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=75.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21849.686 grad(E)=0.544 E(BOND)=696.356 E(ANGL)=240.463 | | E(DIHE)=2821.631 E(IMPR)=54.977 E(VDW )=1919.231 E(ELEC)=-27664.338 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=75.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21850.262 grad(E)=0.470 E(BOND)=696.554 E(ANGL)=240.590 | | E(DIHE)=2821.600 E(IMPR)=54.853 E(VDW )=1919.861 E(ELEC)=-27665.815 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=76.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21850.264 grad(E)=0.499 E(BOND)=696.576 E(ANGL)=240.604 | | E(DIHE)=2821.598 E(IMPR)=54.866 E(VDW )=1919.903 E(ELEC)=-27665.914 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=76.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21850.818 grad(E)=0.506 E(BOND)=696.312 E(ANGL)=240.282 | | E(DIHE)=2821.578 E(IMPR)=54.819 E(VDW )=1920.515 E(ELEC)=-27666.531 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=76.102 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21850.828 grad(E)=0.577 E(BOND)=696.289 E(ANGL)=240.244 | | E(DIHE)=2821.575 E(IMPR)=54.855 E(VDW )=1920.608 E(ELEC)=-27666.624 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=76.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.341 grad(E)=0.503 E(BOND)=695.984 E(ANGL)=239.852 | | E(DIHE)=2821.582 E(IMPR)=54.806 E(VDW )=1921.351 E(ELEC)=-27667.263 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=76.203 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21851.345 grad(E)=0.460 E(BOND)=695.999 E(ANGL)=239.878 | | E(DIHE)=2821.581 E(IMPR)=54.782 E(VDW )=1921.290 E(ELEC)=-27667.211 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=76.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.841 grad(E)=0.316 E(BOND)=695.856 E(ANGL)=239.850 | | E(DIHE)=2821.544 E(IMPR)=54.741 E(VDW )=1921.727 E(ELEC)=-27667.935 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=76.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21852.013 grad(E)=0.428 E(BOND)=695.824 E(ANGL)=239.892 | | E(DIHE)=2821.510 E(IMPR)=54.831 E(VDW )=1922.184 E(ELEC)=-27668.677 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=76.275 | | 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= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-21852.610 grad(E)=0.467 E(BOND)=695.871 E(ANGL)=240.131 | | E(DIHE)=2821.445 E(IMPR)=54.729 E(VDW )=1922.972 E(ELEC)=-27670.155 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=76.262 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21852.611 grad(E)=0.484 E(BOND)=695.880 E(ANGL)=240.145 | | E(DIHE)=2821.442 E(IMPR)=54.735 E(VDW )=1923.003 E(ELEC)=-27670.212 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=76.262 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21852.898 grad(E)=0.805 E(BOND)=695.702 E(ANGL)=240.109 | | E(DIHE)=2821.343 E(IMPR)=55.045 E(VDW )=1923.738 E(ELEC)=-27671.161 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=76.202 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21853.004 grad(E)=0.503 E(BOND)=695.728 E(ANGL)=240.099 | | E(DIHE)=2821.376 E(IMPR)=54.798 E(VDW )=1923.484 E(ELEC)=-27670.838 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=76.222 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21853.507 grad(E)=0.348 E(BOND)=695.457 E(ANGL)=239.914 | | E(DIHE)=2821.344 E(IMPR)=54.816 E(VDW )=1923.938 E(ELEC)=-27671.239 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=76.153 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21853.550 grad(E)=0.438 E(BOND)=695.397 E(ANGL)=239.868 | | E(DIHE)=2821.334 E(IMPR)=54.899 E(VDW )=1924.117 E(ELEC)=-27671.393 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=76.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.011 grad(E)=0.469 E(BOND)=695.289 E(ANGL)=239.866 | | E(DIHE)=2821.348 E(IMPR)=54.824 E(VDW )=1924.563 E(ELEC)=-27672.028 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=76.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21854.017 grad(E)=0.527 E(BOND)=695.287 E(ANGL)=239.873 | | E(DIHE)=2821.351 E(IMPR)=54.845 E(VDW )=1924.621 E(ELEC)=-27672.109 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=76.042 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.413 grad(E)=0.521 E(BOND)=695.472 E(ANGL)=240.040 | | E(DIHE)=2821.345 E(IMPR)=54.818 E(VDW )=1925.013 E(ELEC)=-27673.142 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=75.984 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21854.422 grad(E)=0.445 E(BOND)=695.435 E(ANGL)=240.010 | | E(DIHE)=2821.345 E(IMPR)=54.780 E(VDW )=1924.960 E(ELEC)=-27673.003 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=75.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.856 grad(E)=0.305 E(BOND)=695.707 E(ANGL)=240.091 | | E(DIHE)=2821.352 E(IMPR)=54.721 E(VDW )=1925.118 E(ELEC)=-27673.881 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=75.972 | | 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= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21855.019 grad(E)=0.406 E(BOND)=696.113 E(ANGL)=240.246 | | E(DIHE)=2821.362 E(IMPR)=54.776 E(VDW )=1925.298 E(ELEC)=-27674.839 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=75.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21855.469 grad(E)=0.547 E(BOND)=696.346 E(ANGL)=240.079 | | E(DIHE)=2821.400 E(IMPR)=54.900 E(VDW )=1925.413 E(ELEC)=-27675.627 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=75.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21855.473 grad(E)=0.498 E(BOND)=696.314 E(ANGL)=240.087 | | E(DIHE)=2821.397 E(IMPR)=54.864 E(VDW )=1925.402 E(ELEC)=-27675.558 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=75.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21855.893 grad(E)=0.449 E(BOND)=696.435 E(ANGL)=239.902 | | E(DIHE)=2821.450 E(IMPR)=54.871 E(VDW )=1925.475 E(ELEC)=-27676.035 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=75.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21855.895 grad(E)=0.416 E(BOND)=696.419 E(ANGL)=239.911 | | E(DIHE)=2821.446 E(IMPR)=54.852 E(VDW )=1925.469 E(ELEC)=-27676.001 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=75.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.285 grad(E)=0.352 E(BOND)=696.406 E(ANGL)=239.760 | | E(DIHE)=2821.522 E(IMPR)=54.902 E(VDW )=1925.498 E(ELEC)=-27676.368 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=75.947 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21856.331 grad(E)=0.480 E(BOND)=696.435 E(ANGL)=239.710 | | E(DIHE)=2821.560 E(IMPR)=55.004 E(VDW )=1925.514 E(ELEC)=-27676.543 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=75.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.721 grad(E)=0.469 E(BOND)=696.555 E(ANGL)=239.741 | | E(DIHE)=2821.598 E(IMPR)=55.037 E(VDW )=1925.564 E(ELEC)=-27677.219 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=75.971 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21856.725 grad(E)=0.424 E(BOND)=696.535 E(ANGL)=239.733 | | E(DIHE)=2821.594 E(IMPR)=55.009 E(VDW )=1925.559 E(ELEC)=-27677.156 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=75.969 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.130 grad(E)=0.338 E(BOND)=696.522 E(ANGL)=239.843 | | E(DIHE)=2821.584 E(IMPR)=54.983 E(VDW )=1925.563 E(ELEC)=-27677.652 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=75.988 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21857.176 grad(E)=0.454 E(BOND)=696.553 E(ANGL)=239.919 | | E(DIHE)=2821.581 E(IMPR)=55.047 E(VDW )=1925.568 E(ELEC)=-27677.884 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=75.997 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.435 grad(E)=0.632 E(BOND)=696.416 E(ANGL)=240.064 | | E(DIHE)=2821.674 E(IMPR)=55.110 E(VDW )=1925.524 E(ELEC)=-27678.271 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=75.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21857.493 grad(E)=0.425 E(BOND)=696.431 E(ANGL)=240.004 | | E(DIHE)=2821.646 E(IMPR)=55.003 E(VDW )=1925.536 E(ELEC)=-27678.156 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=75.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.856 grad(E)=0.300 E(BOND)=696.107 E(ANGL)=240.000 | | E(DIHE)=2821.722 E(IMPR)=54.881 E(VDW )=1925.451 E(ELEC)=-27678.033 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=75.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21857.887 grad(E)=0.382 E(BOND)=696.007 E(ANGL)=240.015 | | E(DIHE)=2821.753 E(IMPR)=54.895 E(VDW )=1925.420 E(ELEC)=-27677.984 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=75.957 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.313 grad(E)=0.276 E(BOND)=695.776 E(ANGL)=239.979 | | E(DIHE)=2821.779 E(IMPR)=54.784 E(VDW )=1925.296 E(ELEC)=-27677.878 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=75.894 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21858.378 grad(E)=0.370 E(BOND)=695.705 E(ANGL)=239.998 | | E(DIHE)=2821.796 E(IMPR)=54.788 E(VDW )=1925.229 E(ELEC)=-27677.815 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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 | ------------------------------------------------------------------------------- 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= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.054 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.054 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.054 NOEPRI: RMS diff. = 0.032, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.054 NOEPRI: RMS diff. = 0.032, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.870 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.941 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.038 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.420 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.250 E(NOE)= 3.117 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.308 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.228 E(NOE)= 2.599 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.363 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.223 E(NOE)= 2.487 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.054 NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (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= 2.918 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.876 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.710 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.870 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.617 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.167 E(NOE)= 1.390 ========== 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)= 2.941 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.224 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.630 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.169 E(NOE)= 1.427 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.868 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.168 E(NOE)= 1.410 ========== 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)= 0.541 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.038 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.733 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.183 E(NOE)= 1.674 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.420 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.250 E(NOE)= 3.117 ========== spectrum 1 restraint 256 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD1 R= 4.682 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.165 E(NOE)= 1.358 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.700 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.150 E(NOE)= 1.121 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.697 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.127 E(NOE)= 0.800 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.492 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.132 E(NOE)= 0.878 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.163 E(NOE)= 1.326 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.512 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.614 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.628 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.148 E(NOE)= 1.102 ========== 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)= 1.202 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.520 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.308 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.228 E(NOE)= 2.599 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.363 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.223 E(NOE)= 2.487 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.054 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.271 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.171 E(NOE)= 1.465 NOEPRI: RMS diff. = 0.032, #(violat.> 0.1)= 33 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.1)= 33 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 33.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.321479E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.733 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.733413 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.268 1.329 -0.061 0.924 250.000 ( 31 N | 31 CA ) 1.406 1.458 -0.052 0.676 250.000 ( 39 N | 39 CA ) 1.403 1.458 -0.055 0.747 250.000 ( 39 C | 40 N ) 1.270 1.329 -0.059 0.867 250.000 ( 95 N | 95 CA ) 1.407 1.458 -0.051 0.645 250.000 ( 97 N | 97 CA ) 1.401 1.458 -0.057 0.825 250.000 ( 99 CA | 99 C ) 1.466 1.525 -0.059 0.860 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187740E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 N | 15 CA | 15 C ) 105.136 111.140 -6.003 2.745 250.000 ( 18 N | 18 CA | 18 C ) 105.845 111.140 -5.295 2.135 250.000 ( 22 CD2 | 22 NE2 | 22 HE2 ) 120.358 125.505 -5.148 0.404 50.000 ( 31 HN | 31 N | 31 CA ) 113.754 119.237 -5.483 0.458 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.876 109.283 -5.408 0.445 50.000 ( 30 C | 31 N | 31 HN ) 124.392 119.249 5.143 0.403 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.276 108.724 -5.447 0.452 50.000 ( 38 HG1 | 38 CG | 38 CD ) 113.828 108.724 5.105 0.397 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.230 108.693 5.537 0.467 50.000 ( 40 HA | 40 CA | 40 C ) 114.147 108.991 5.155 0.405 50.000 ( 66 CE | 66 NZ | 66 HZ3 ) 115.552 109.469 6.082 0.563 50.000 ( 73 HG | 73 CG | 73 CD1 ) 113.965 108.128 5.837 0.519 50.000 ( 80 HN | 80 N | 80 CA ) 113.398 119.237 -5.838 0.519 50.000 ( 94 CA | 94 CB | 94 HB ) 103.136 108.278 -5.142 0.403 50.000 ( 98 HA | 98 CA | 98 C ) 115.259 108.991 6.267 0.598 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 114.925 109.469 5.456 0.453 50.000 ( 100 N | 100 CA | 100 HA ) 99.259 108.051 -8.792 1.177 50.000 ( 100 HA | 100 CA | 100 C ) 116.693 108.991 7.701 0.903 50.000 ( 105 CA | 105 CB | 105 HB2 ) 101.750 109.283 -7.534 0.864 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.381 109.283 -6.902 0.726 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.135 125.190 -6.055 0.558 50.000 ( 123 HN | 123 N | 123 CA ) 112.192 119.237 -7.045 0.756 50.000 ( 123 CA | 123 CB | 123 HB2 ) 103.950 109.283 -5.333 0.433 50.000 ( 122 C | 123 N | 123 HN ) 125.620 119.249 6.371 0.618 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.061 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06069 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 172.625 180.000 7.375 1.657 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) -173.551 180.000 -6.449 1.267 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -172.587 180.000 -7.413 1.674 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.600 180.000 -6.400 1.248 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.944 180.000 -5.056 0.779 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 173.341 180.000 6.659 1.351 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.660 180.000 6.340 1.225 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) 174.643 180.000 5.357 0.874 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.927 180.000 5.073 0.784 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 169.871 180.000 10.129 3.126 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.152 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15175 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($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 $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5959 SELRPN: 1960 atoms have been selected out of 5959 SELRPN: 1960 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11997 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22020.138 grad(E)=2.499 E(BOND)=695.705 E(ANGL)=130.942 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1925.229 E(ELEC)=-27677.815 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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 797998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3258 ----------------------- | Etotal =4045.952 grad(E)=112.890 E(BOND)=9522.588 E(ANGL)=17392.119 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=2429.389 E(ELEC)=-28203.945 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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 797866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-22020.231 grad(E)=2.502 E(BOND)=696.456 E(ANGL)=131.394 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1925.084 E(ELEC)=-27678.967 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22020.395 grad(E)=2.500 E(BOND)=696.575 E(ANGL)=131.255 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1924.894 E(ELEC)=-27678.920 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-22020.588 grad(E)=2.508 E(BOND)=697.079 E(ANGL)=130.931 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1924.387 E(ELEC)=-27678.786 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22021.180 grad(E)=2.502 E(BOND)=697.073 E(ANGL)=130.783 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1923.759 E(ELEC)=-27678.597 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-22021.651 grad(E)=2.501 E(BOND)=697.461 E(ANGL)=130.573 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1922.697 E(ELEC)=-27678.185 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 8 ------ stepsize= 0.0019 ----------------------- | Etotal =-22021.171 grad(E)=2.592 E(BOND)=698.538 E(ANGL)=134.720 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1921.904 E(ELEC)=-27682.135 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-22021.818 grad(E)=2.504 E(BOND)=697.723 E(ANGL)=131.754 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1922.418 E(ELEC)=-27679.515 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22022.036 grad(E)=2.497 E(BOND)=695.668 E(ANGL)=131.285 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1922.014 E(ELEC)=-27676.806 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22022.059 grad(E)=2.498 E(BOND)=694.804 E(ANGL)=131.099 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1921.838 E(ELEC)=-27675.602 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-22022.248 grad(E)=2.498 E(BOND)=694.648 E(ANGL)=131.010 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1921.608 E(ELEC)=-27675.316 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 13 ------ stepsize= 0.0043 ----------------------- | Etotal =-22022.855 grad(E)=2.518 E(BOND)=693.958 E(ANGL)=130.530 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1920.145 E(ELEC)=-27673.289 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-22022.889 grad(E)=2.553 E(BOND)=698.064 E(ANGL)=133.080 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1918.790 E(ELEC)=-27678.625 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 15 ------ stepsize= -0.0004 ----------------------- | Etotal =-22023.261 grad(E)=2.505 E(BOND)=695.956 E(ANGL)=131.598 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1919.415 E(ELEC)=-27676.032 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22023.475 grad(E)=2.497 E(BOND)=695.803 E(ANGL)=131.105 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1919.028 E(ELEC)=-27675.213 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22023.489 grad(E)=2.497 E(BOND)=695.795 E(ANGL)=130.947 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1918.899 E(ELEC)=-27674.933 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22023.579 grad(E)=2.497 E(BOND)=695.953 E(ANGL)=130.984 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1918.719 E(ELEC)=-27675.037 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 19 ------ stepsize= 0.0043 ----------------------- | Etotal =-22023.932 grad(E)=2.520 E(BOND)=697.436 E(ANGL)=131.461 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1917.266 E(ELEC)=-27675.897 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-22024.475 grad(E)=2.502 E(BOND)=697.995 E(ANGL)=131.133 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1915.809 E(ELEC)=-27675.213 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-22024.506 grad(E)=2.505 E(BOND)=698.208 E(ANGL)=131.099 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1915.392 E(ELEC)=-27675.006 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22024.774 grad(E)=2.498 E(BOND)=696.892 E(ANGL)=130.663 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1914.479 E(ELEC)=-27672.609 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22024.786 grad(E)=2.499 E(BOND)=696.595 E(ANGL)=130.562 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1914.248 E(ELEC)=-27671.993 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-22024.948 grad(E)=2.498 E(BOND)=695.931 E(ANGL)=131.281 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1913.830 E(ELEC)=-27671.791 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-22024.976 grad(E)=2.499 E(BOND)=695.566 E(ANGL)=131.751 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1913.571 E(ELEC)=-27671.665 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 26 ------ stepsize= 0.0010 ----------------------- | Etotal =-22024.999 grad(E)=2.518 E(BOND)=691.205 E(ANGL)=129.440 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1912.777 E(ELEC)=-27664.222 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 27 ------ stepsize= -0.0005 ----------------------- | Etotal =-22025.076 grad(E)=2.501 E(BOND)=693.217 E(ANGL)=130.459 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1913.145 E(ELEC)=-27667.699 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-22025.257 grad(E)=2.499 E(BOND)=693.385 E(ANGL)=130.554 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1912.767 E(ELEC)=-27667.764 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 29 ------ stepsize= 0.0018 ----------------------- | Etotal =-22025.617 grad(E)=2.507 E(BOND)=694.417 E(ANGL)=131.037 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1911.156 E(ELEC)=-27668.029 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 30 ------ stepsize= 0.0010 ----------------------- | Etotal =-22026.065 grad(E)=2.501 E(BOND)=696.664 E(ANGL)=131.820 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1909.656 E(ELEC)=-27670.007 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-22026.079 grad(E)=2.499 E(BOND)=696.275 E(ANGL)=131.693 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1909.868 E(ELEC)=-27669.717 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 32 ------ stepsize= 0.0009 ----------------------- | Etotal =-22025.963 grad(E)=2.524 E(BOND)=692.911 E(ANGL)=128.886 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1909.193 E(ELEC)=-27662.754 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22026.137 grad(E)=2.497 E(BOND)=695.027 E(ANGL)=130.589 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1909.620 E(ELEC)=-27667.174 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22026.201 grad(E)=2.497 E(BOND)=695.096 E(ANGL)=130.597 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1909.505 E(ELEC)=-27667.201 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 35 ------ stepsize= 0.0029 ----------------------- | Etotal =-22026.654 grad(E)=2.498 E(BOND)=695.797 E(ANGL)=130.680 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1908.499 E(ELEC)=-27667.432 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 36 ------ stepsize= 0.0042 ----------------------- | Etotal =-22026.897 grad(E)=2.505 E(BOND)=697.043 E(ANGL)=130.852 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1907.139 E(ELEC)=-27667.732 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 37 ------ stepsize= 0.0017 ----------------------- | Etotal =-22025.778 grad(E)=2.631 E(BOND)=696.604 E(ANGL)=132.426 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1904.970 E(ELEC)=-27665.580 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-22027.117 grad(E)=2.502 E(BOND)=696.667 E(ANGL)=131.056 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1906.481 E(ELEC)=-27667.122 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-22027.245 grad(E)=2.499 E(BOND)=695.296 E(ANGL)=130.743 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1906.046 E(ELEC)=-27665.132 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22027.248 grad(E)=2.498 E(BOND)=695.449 E(ANGL)=130.773 | | E(DIHE)=2821.796 E(IMPR)=2.085 E(VDW )=1906.097 E(ELEC)=-27665.369 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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 | ------------------------------------------------------------------------------- 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 5959 X-PLOR> vector do (refx=x) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 797959 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 =-24284.685 grad(E)=2.308 E(BOND)=695.449 E(ANGL)=130.773 | | E(DIHE)=564.359 E(IMPR)=2.085 E(VDW )=1906.097 E(ELEC)=-27665.369 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=75.858 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24293.822 grad(E)=1.952 E(BOND)=691.730 E(ANGL)=131.153 | | E(DIHE)=564.636 E(IMPR)=2.176 E(VDW )=1904.549 E(ELEC)=-27668.843 | | E(HARM)=0.010 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=75.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24313.954 grad(E)=2.316 E(BOND)=688.680 E(ANGL)=138.508 | | E(DIHE)=566.093 E(IMPR)=2.784 E(VDW )=1897.466 E(ELEC)=-27685.490 | | E(HARM)=0.335 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=75.050 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24344.593 grad(E)=1.750 E(BOND)=680.172 E(ANGL)=154.023 | | E(DIHE)=566.378 E(IMPR)=4.653 E(VDW )=1887.730 E(ELEC)=-27712.167 | | E(HARM)=1.493 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=70.321 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24344.689 grad(E)=1.860 E(BOND)=680.852 E(ANGL)=155.282 | | E(DIHE)=566.400 E(IMPR)=4.795 E(VDW )=1887.200 E(ELEC)=-27713.747 | | E(HARM)=1.593 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=70.062 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24370.293 grad(E)=1.565 E(BOND)=677.350 E(ANGL)=159.410 | | E(DIHE)=567.533 E(IMPR)=7.472 E(VDW )=1876.417 E(ELEC)=-27730.647 | | E(HARM)=3.124 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=65.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24373.436 grad(E)=2.090 E(BOND)=680.802 E(ANGL)=163.601 | | E(DIHE)=568.159 E(IMPR)=9.128 E(VDW )=1871.583 E(ELEC)=-27738.971 | | E(HARM)=4.191 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=64.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24387.319 grad(E)=2.353 E(BOND)=688.896 E(ANGL)=171.074 | | E(DIHE)=569.357 E(IMPR)=14.821 E(VDW )=1856.516 E(ELEC)=-27760.478 | | E(HARM)=8.214 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=59.965 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24392.440 grad(E)=1.430 E(BOND)=679.228 E(ANGL)=167.007 | | E(DIHE)=568.920 E(IMPR)=12.676 E(VDW )=1861.304 E(ELEC)=-27753.186 | | E(HARM)=6.612 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=61.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24404.839 grad(E)=1.094 E(BOND)=677.731 E(ANGL)=165.124 | | E(DIHE)=569.129 E(IMPR)=14.256 E(VDW )=1858.353 E(ELEC)=-27759.737 | | E(HARM)=7.723 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=60.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24407.105 grad(E)=1.514 E(BOND)=680.357 E(ANGL)=165.061 | | E(DIHE)=569.281 E(IMPR)=15.383 E(VDW )=1856.590 E(ELEC)=-27763.997 | | E(HARM)=8.577 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=59.354 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24416.385 grad(E)=1.710 E(BOND)=681.010 E(ANGL)=167.172 | | E(DIHE)=569.752 E(IMPR)=18.463 E(VDW )=1854.838 E(ELEC)=-27778.920 | | E(HARM)=11.236 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=57.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24417.749 grad(E)=1.211 E(BOND)=678.274 E(ANGL)=165.784 | | E(DIHE)=569.612 E(IMPR)=17.592 E(VDW )=1855.210 E(ELEC)=-27774.943 | | E(HARM)=10.444 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=57.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24426.986 grad(E)=0.962 E(BOND)=676.125 E(ANGL)=166.860 | | E(DIHE)=569.656 E(IMPR)=18.998 E(VDW )=1855.397 E(ELEC)=-27785.204 | | E(HARM)=11.885 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=57.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24428.252 grad(E)=1.304 E(BOND)=677.149 E(ANGL)=168.225 | | E(DIHE)=569.692 E(IMPR)=19.798 E(VDW )=1855.607 E(ELEC)=-27790.687 | | E(HARM)=12.754 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=57.153 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24436.127 grad(E)=1.422 E(BOND)=675.534 E(ANGL)=169.261 | | E(DIHE)=570.120 E(IMPR)=21.976 E(VDW )=1856.717 E(ELEC)=-27805.571 | | E(HARM)=15.595 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=57.568 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24436.646 grad(E)=1.114 E(BOND)=674.434 E(ANGL)=168.656 | | E(DIHE)=570.030 E(IMPR)=21.521 E(VDW )=1856.439 E(ELEC)=-27802.604 | | E(HARM)=14.976 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=57.474 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24444.666 grad(E)=0.913 E(BOND)=673.014 E(ANGL)=168.522 | | E(DIHE)=570.279 E(IMPR)=22.726 E(VDW )=1856.441 E(ELEC)=-27811.696 | | E(HARM)=16.898 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=57.395 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24445.483 grad(E)=1.209 E(BOND)=674.025 E(ANGL)=169.067 | | E(DIHE)=570.395 E(IMPR)=23.282 E(VDW )=1856.516 E(ELEC)=-27815.662 | | E(HARM)=17.820 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=57.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24451.538 grad(E)=1.371 E(BOND)=676.222 E(ANGL)=171.685 | | E(DIHE)=570.863 E(IMPR)=25.489 E(VDW )=1854.718 E(ELEC)=-27831.538 | | E(HARM)=21.404 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=56.581 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24452.157 grad(E)=1.022 E(BOND)=674.418 E(ANGL)=170.691 | | E(DIHE)=570.747 E(IMPR)=24.944 E(VDW )=1855.095 E(ELEC)=-27827.784 | | E(HARM)=20.499 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=56.758 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-24458.438 grad(E)=0.815 E(BOND)=673.411 E(ANGL)=172.332 | | E(DIHE)=571.084 E(IMPR)=26.031 E(VDW )=1852.662 E(ELEC)=-27835.332 | | E(HARM)=22.614 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=56.345 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24459.083 grad(E)=1.080 E(BOND)=674.304 E(ANGL)=173.493 | | E(DIHE)=571.237 E(IMPR)=26.531 E(VDW )=1851.649 E(ELEC)=-27838.648 | | E(HARM)=23.609 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=56.174 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24465.287 grad(E)=1.123 E(BOND)=673.603 E(ANGL)=176.131 | | E(DIHE)=571.659 E(IMPR)=27.631 E(VDW )=1846.957 E(ELEC)=-27846.168 | | E(HARM)=26.823 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=55.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24465.353 grad(E)=1.015 E(BOND)=673.241 E(ANGL)=175.762 | | E(DIHE)=571.618 E(IMPR)=27.523 E(VDW )=1847.375 E(ELEC)=-27845.470 | | E(HARM)=26.505 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=55.852 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24471.203 grad(E)=0.851 E(BOND)=672.223 E(ANGL)=177.143 | | E(DIHE)=572.261 E(IMPR)=28.217 E(VDW )=1843.670 E(ELEC)=-27851.316 | | E(HARM)=29.169 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=55.488 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24471.219 grad(E)=0.896 E(BOND)=672.360 E(ANGL)=177.283 | | E(DIHE)=572.297 E(IMPR)=28.258 E(VDW )=1843.474 E(ELEC)=-27851.640 | | E(HARM)=29.327 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=55.470 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24475.880 grad(E)=0.860 E(BOND)=670.389 E(ANGL)=180.095 | | E(DIHE)=572.900 E(IMPR)=28.875 E(VDW )=1841.309 E(ELEC)=-27857.795 | | E(HARM)=31.742 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=55.203 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24475.880 grad(E)=0.871 E(BOND)=670.402 E(ANGL)=180.144 | | E(DIHE)=572.908 E(IMPR)=28.884 E(VDW )=1841.282 E(ELEC)=-27857.876 | | E(HARM)=31.776 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=55.200 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24479.694 grad(E)=0.902 E(BOND)=669.119 E(ANGL)=182.995 | | E(DIHE)=573.436 E(IMPR)=29.556 E(VDW )=1839.570 E(ELEC)=-27865.471 | | E(HARM)=34.175 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=55.128 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24479.761 grad(E)=0.792 E(BOND)=668.935 E(ANGL)=182.567 | | E(DIHE)=573.374 E(IMPR)=29.474 E(VDW )=1839.758 E(ELEC)=-27864.590 | | E(HARM)=33.884 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=55.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24483.475 grad(E)=0.640 E(BOND)=669.196 E(ANGL)=182.572 | | E(DIHE)=573.766 E(IMPR)=29.686 E(VDW )=1838.842 E(ELEC)=-27869.806 | | E(HARM)=35.404 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=55.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24483.599 grad(E)=0.761 E(BOND)=669.627 E(ANGL)=182.727 | | E(DIHE)=573.853 E(IMPR)=29.739 E(VDW )=1838.659 E(ELEC)=-27870.941 | | E(HARM)=35.753 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=54.990 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24486.477 grad(E)=0.872 E(BOND)=671.345 E(ANGL)=181.795 | | E(DIHE)=574.272 E(IMPR)=29.770 E(VDW )=1837.680 E(ELEC)=-27875.462 | | E(HARM)=37.410 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=54.657 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24486.582 grad(E)=0.726 E(BOND)=670.699 E(ANGL)=181.833 | | E(DIHE)=574.205 E(IMPR)=29.760 E(VDW )=1837.822 E(ELEC)=-27874.746 | | E(HARM)=37.134 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=54.705 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24489.887 grad(E)=0.581 E(BOND)=670.429 E(ANGL)=182.160 | | E(DIHE)=574.487 E(IMPR)=29.975 E(VDW )=1837.004 E(ELEC)=-27878.631 | | E(HARM)=38.462 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=54.248 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24490.013 grad(E)=0.698 E(BOND)=670.762 E(ANGL)=182.401 | | E(DIHE)=574.557 E(IMPR)=30.033 E(VDW )=1836.827 E(ELEC)=-27879.559 | | E(HARM)=38.798 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=54.145 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24492.395 grad(E)=0.869 E(BOND)=669.676 E(ANGL)=183.995 | | E(DIHE)=574.858 E(IMPR)=30.361 E(VDW )=1835.601 E(ELEC)=-27882.679 | | E(HARM)=40.466 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=53.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24492.543 grad(E)=0.692 E(BOND)=669.477 E(ANGL)=183.565 | | E(DIHE)=574.797 E(IMPR)=30.291 E(VDW )=1835.826 E(ELEC)=-27882.066 | | E(HARM)=40.124 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=53.588 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24495.472 grad(E)=0.555 E(BOND)=668.029 E(ANGL)=183.456 | | E(DIHE)=575.151 E(IMPR)=30.574 E(VDW )=1834.651 E(ELEC)=-27883.713 | | E(HARM)=41.397 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=53.196 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24536.868 grad(E)=0.634 E(BOND)=668.029 E(ANGL)=183.456 | | E(DIHE)=575.151 E(IMPR)=30.574 E(VDW )=1834.651 E(ELEC)=-27883.713 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=53.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-24532.298 grad(E)=2.099 E(BOND)=675.522 E(ANGL)=188.178 | | E(DIHE)=575.759 E(IMPR)=32.042 E(VDW )=1832.301 E(ELEC)=-27892.510 | | E(HARM)=0.105 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=53.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24538.555 grad(E)=0.605 E(BOND)=668.058 E(ANGL)=184.658 | | E(DIHE)=575.351 E(IMPR)=31.062 E(VDW )=1833.833 E(ELEC)=-27886.696 | | E(HARM)=0.012 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=53.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-24540.741 grad(E)=0.450 E(BOND)=667.956 E(ANGL)=185.751 | | E(DIHE)=575.476 E(IMPR)=31.917 E(VDW )=1832.964 E(ELEC)=-27890.098 | | E(HARM)=0.056 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=53.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24541.175 grad(E)=0.642 E(BOND)=668.452 E(ANGL)=186.788 | | E(DIHE)=575.564 E(IMPR)=32.514 E(VDW )=1832.392 E(ELEC)=-27892.425 | | E(HARM)=0.110 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=53.354 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24543.482 grad(E)=0.757 E(BOND)=668.127 E(ANGL)=190.168 | | E(DIHE)=575.978 E(IMPR)=34.351 E(VDW )=1830.576 E(ELEC)=-27898.076 | | E(HARM)=0.340 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=53.101 | | 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= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-24543.511 grad(E)=0.681 E(BOND)=668.003 E(ANGL)=189.776 | | E(DIHE)=575.936 E(IMPR)=34.164 E(VDW )=1830.751 E(ELEC)=-27897.511 | | E(HARM)=0.310 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=53.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24546.403 grad(E)=0.558 E(BOND)=666.785 E(ANGL)=194.151 | | E(DIHE)=576.438 E(IMPR)=36.059 E(VDW )=1828.373 E(ELEC)=-27903.527 | | E(HARM)=0.650 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=52.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24546.566 grad(E)=0.695 E(BOND)=666.785 E(ANGL)=195.643 | | E(DIHE)=576.592 E(IMPR)=36.643 E(VDW )=1827.688 E(ELEC)=-27905.334 | | E(HARM)=0.784 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=52.855 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24548.740 grad(E)=0.816 E(BOND)=666.602 E(ANGL)=200.713 | | E(DIHE)=576.930 E(IMPR)=39.093 E(VDW )=1824.921 E(ELEC)=-27912.540 | | E(HARM)=1.522 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=52.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-24548.925 grad(E)=0.626 E(BOND)=666.198 E(ANGL)=199.481 | | E(DIHE)=576.854 E(IMPR)=38.544 E(VDW )=1825.509 E(ELEC)=-27910.955 | | E(HARM)=1.333 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=52.456 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-24551.416 grad(E)=0.494 E(BOND)=666.397 E(ANGL)=201.044 | | E(DIHE)=577.217 E(IMPR)=40.021 E(VDW )=1824.371 E(ELEC)=-27915.942 | | E(HARM)=1.904 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=51.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-24551.649 grad(E)=0.648 E(BOND)=666.901 E(ANGL)=201.860 | | E(DIHE)=577.369 E(IMPR)=40.646 E(VDW )=1823.927 E(ELEC)=-27918.006 | | E(HARM)=2.180 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=51.763 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24553.839 grad(E)=0.810 E(BOND)=668.258 E(ANGL)=203.558 | | E(DIHE)=577.818 E(IMPR)=42.505 E(VDW )=1822.769 E(ELEC)=-27925.452 | | E(HARM)=3.272 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=51.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-24553.919 grad(E)=0.674 E(BOND)=667.775 E(ANGL)=203.206 | | E(DIHE)=577.745 E(IMPR)=42.204 E(VDW )=1822.941 E(ELEC)=-27924.265 | | E(HARM)=3.078 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=51.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24556.692 grad(E)=0.542 E(BOND)=668.168 E(ANGL)=204.196 | | E(DIHE)=578.082 E(IMPR)=43.407 E(VDW )=1822.826 E(ELEC)=-27930.387 | | E(HARM)=4.130 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=51.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24556.826 grad(E)=0.660 E(BOND)=668.574 E(ANGL)=204.615 | | E(DIHE)=578.176 E(IMPR)=43.745 E(VDW )=1822.814 E(ELEC)=-27932.071 | | E(HARM)=4.456 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=51.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24559.302 grad(E)=0.739 E(BOND)=668.274 E(ANGL)=205.541 | | E(DIHE)=578.739 E(IMPR)=44.807 E(VDW )=1823.042 E(ELEC)=-27938.943 | | E(HARM)=6.015 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=51.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24559.335 grad(E)=0.660 E(BOND)=668.124 E(ANGL)=205.392 | | E(DIHE)=578.681 E(IMPR)=44.697 E(VDW )=1823.011 E(ELEC)=-27938.242 | | E(HARM)=5.842 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=51.136 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24562.241 grad(E)=0.614 E(BOND)=667.729 E(ANGL)=205.899 | | E(DIHE)=578.953 E(IMPR)=45.151 E(VDW )=1822.708 E(ELEC)=-27943.154 | | E(HARM)=7.390 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=51.262 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24562.322 grad(E)=0.723 E(BOND)=667.950 E(ANGL)=206.095 | | E(DIHE)=579.008 E(IMPR)=45.246 E(VDW )=1822.664 E(ELEC)=-27944.125 | | E(HARM)=7.726 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=51.291 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24565.426 grad(E)=0.719 E(BOND)=667.634 E(ANGL)=206.601 | | E(DIHE)=579.591 E(IMPR)=45.655 E(VDW )=1821.926 E(ELEC)=-27950.318 | | E(HARM)=9.942 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=51.477 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24565.430 grad(E)=0.745 E(BOND)=667.689 E(ANGL)=206.641 | | E(DIHE)=579.613 E(IMPR)=45.672 E(VDW )=1821.901 E(ELEC)=-27950.553 | | E(HARM)=10.034 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=51.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24568.385 grad(E)=0.778 E(BOND)=667.277 E(ANGL)=206.882 | | E(DIHE)=580.072 E(IMPR)=45.913 E(VDW )=1820.669 E(ELEC)=-27955.317 | | E(HARM)=12.589 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=51.532 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24568.390 grad(E)=0.752 E(BOND)=667.231 E(ANGL)=206.850 | | E(DIHE)=580.054 E(IMPR)=45.903 E(VDW )=1820.710 E(ELEC)=-27955.142 | | E(HARM)=12.488 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=51.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24570.784 grad(E)=0.662 E(BOND)=667.588 E(ANGL)=208.198 | | E(DIHE)=580.601 E(IMPR)=46.231 E(VDW )=1818.921 E(ELEC)=-27960.576 | | E(HARM)=15.247 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=51.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24570.883 grad(E)=0.546 E(BOND)=667.238 E(ANGL)=207.878 | | E(DIHE)=580.509 E(IMPR)=46.171 E(VDW )=1819.204 E(ELEC)=-27959.672 | | E(HARM)=14.762 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=51.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24572.288 grad(E)=0.448 E(BOND)=667.159 E(ANGL)=208.581 | | E(DIHE)=580.913 E(IMPR)=46.352 E(VDW )=1817.980 E(ELEC)=-27962.222 | | E(HARM)=15.961 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=51.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24572.295 grad(E)=0.478 E(BOND)=667.215 E(ANGL)=208.649 | | E(DIHE)=580.942 E(IMPR)=46.366 E(VDW )=1817.893 E(ELEC)=-27962.408 | | E(HARM)=16.051 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=51.272 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-24573.548 grad(E)=0.373 E(BOND)=666.318 E(ANGL)=209.723 | | E(DIHE)=581.180 E(IMPR)=46.471 E(VDW )=1816.570 E(ELEC)=-27963.698 | | E(HARM)=16.986 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=51.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24573.582 grad(E)=0.435 E(BOND)=666.270 E(ANGL)=209.984 | | E(DIHE)=581.227 E(IMPR)=46.493 E(VDW )=1816.315 E(ELEC)=-27963.953 | | E(HARM)=17.177 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=51.207 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24574.619 grad(E)=0.442 E(BOND)=665.724 E(ANGL)=211.794 | | E(DIHE)=581.518 E(IMPR)=46.684 E(VDW )=1814.854 E(ELEC)=-27966.304 | | E(HARM)=18.093 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=51.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24574.619 grad(E)=0.435 E(BOND)=665.722 E(ANGL)=211.761 | | E(DIHE)=581.514 E(IMPR)=46.680 E(VDW )=1814.877 E(ELEC)=-27966.266 | | E(HARM)=18.078 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=51.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24575.672 grad(E)=0.448 E(BOND)=665.723 E(ANGL)=213.339 | | E(DIHE)=581.775 E(IMPR)=46.886 E(VDW )=1813.448 E(ELEC)=-27968.667 | | E(HARM)=18.886 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=51.006 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24575.672 grad(E)=0.453 E(BOND)=665.730 E(ANGL)=213.362 | | E(DIHE)=581.779 E(IMPR)=46.889 E(VDW )=1813.430 E(ELEC)=-27968.699 | | E(HARM)=18.897 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=51.004 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24576.562 grad(E)=0.478 E(BOND)=665.708 E(ANGL)=214.518 | | E(DIHE)=582.029 E(IMPR)=47.212 E(VDW )=1812.092 E(ELEC)=-27970.638 | | E(HARM)=19.724 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=50.969 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-24576.583 grad(E)=0.414 E(BOND)=665.627 E(ANGL)=214.340 | | E(DIHE)=581.996 E(IMPR)=47.168 E(VDW )=1812.263 E(ELEC)=-27970.384 | | E(HARM)=19.612 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=50.972 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-24577.505 grad(E)=0.342 E(BOND)=665.436 E(ANGL)=213.902 | | E(DIHE)=582.130 E(IMPR)=47.426 E(VDW )=1811.563 E(ELEC)=-27970.963 | | E(HARM)=20.137 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=50.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24577.545 grad(E)=0.411 E(BOND)=665.489 E(ANGL)=213.831 | | E(DIHE)=582.165 E(IMPR)=47.495 E(VDW )=1811.391 E(ELEC)=-27971.110 | | E(HARM)=20.277 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=50.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24578.321 grad(E)=0.410 E(BOND)=666.477 E(ANGL)=212.973 | | E(DIHE)=582.416 E(IMPR)=47.853 E(VDW )=1810.772 E(ELEC)=-27972.506 | | E(HARM)=20.915 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=50.857 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81998 4.94582 25.52167 velocity [A/ps] : -0.01709 -0.01496 -0.01348 ang. mom. [amu A/ps] : 1014.07914 -51082.47433 47485.51693 kin. ener. [Kcal/mol] : 0.24836 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81998 4.94582 25.52167 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22798.322 E(kin)=1800.914 temperature=101.389 | | Etotal =-24599.236 grad(E)=0.433 E(BOND)=666.477 E(ANGL)=212.973 | | E(DIHE)=582.416 E(IMPR)=47.853 E(VDW )=1810.772 E(ELEC)=-27972.506 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=50.857 | | 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 798463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20734.797 E(kin)=1464.330 temperature=82.439 | | Etotal =-22199.127 grad(E)=16.608 E(BOND)=1278.459 E(ANGL)=660.475 | | E(DIHE)=600.602 E(IMPR)=75.414 E(VDW )=1818.390 E(ELEC)=-27128.094 | | E(HARM)=432.398 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=57.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21596.670 E(kin)=1438.313 temperature=80.975 | | Etotal =-23034.984 grad(E)=12.927 E(BOND)=1016.045 E(ANGL)=513.355 | | E(DIHE)=590.178 E(IMPR)=62.139 E(VDW )=1865.527 E(ELEC)=-27505.711 | | E(HARM)=364.720 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=54.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=665.583 E(kin)=185.040 temperature=10.417 | | Etotal =582.539 grad(E)=2.458 E(BOND)=111.095 E(ANGL)=103.777 | | E(DIHE)=4.604 E(IMPR)=8.137 E(VDW )=48.944 E(ELEC)=310.226 | | E(HARM)=149.887 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=1.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21037.583 E(kin)=1818.599 temperature=102.384 | | Etotal =-22856.182 grad(E)=15.154 E(BOND)=1009.306 E(ANGL)=617.039 | | E(DIHE)=608.982 E(IMPR)=72.343 E(VDW )=1901.076 E(ELEC)=-27531.213 | | E(HARM)=398.435 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=60.877 | | 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)=-20821.587 E(kin)=1839.496 temperature=103.561 | | Etotal =-22661.083 grad(E)=14.661 E(BOND)=1091.155 E(ANGL)=599.588 | | E(DIHE)=605.392 E(IMPR)=74.114 E(VDW )=1838.794 E(ELEC)=-27359.063 | | E(HARM)=428.469 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=55.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.029 E(kin)=155.409 temperature=8.749 | | Etotal =214.590 grad(E)=1.790 E(BOND)=104.400 E(ANGL)=75.207 | | E(DIHE)=2.075 E(IMPR)=1.283 E(VDW )=26.970 E(ELEC)=128.831 | | E(HARM)=24.219 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=2.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21209.129 E(kin)=1638.905 temperature=92.268 | | Etotal =-22848.033 grad(E)=13.794 E(BOND)=1053.600 E(ANGL)=556.472 | | E(DIHE)=597.785 E(IMPR)=68.126 E(VDW )=1852.160 E(ELEC)=-27432.387 | | E(HARM)=396.594 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=55.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=617.765 E(kin)=263.501 temperature=14.835 | | Etotal =477.127 grad(E)=2.318 E(BOND)=114.154 E(ANGL)=100.359 | | E(DIHE)=8.403 E(IMPR)=8.353 E(VDW )=41.714 E(ELEC)=248.586 | | E(HARM)=111.992 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=2.299 | | 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 798236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20935.743 E(kin)=1802.142 temperature=101.458 | | Etotal =-22737.885 grad(E)=14.088 E(BOND)=1086.034 E(ANGL)=561.542 | | E(DIHE)=608.022 E(IMPR)=68.048 E(VDW )=1880.198 E(ELEC)=-27423.751 | | E(HARM)=421.428 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=57.196 | | 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)=-20984.610 E(kin)=1759.179 temperature=99.039 | | Etotal =-22743.789 grad(E)=14.318 E(BOND)=1085.415 E(ANGL)=572.231 | | E(DIHE)=608.940 E(IMPR)=67.423 E(VDW )=1900.959 E(ELEC)=-27456.817 | | E(HARM)=416.322 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=56.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.807 E(kin)=110.894 temperature=6.243 | | Etotal =112.798 grad(E)=1.344 E(BOND)=86.740 E(ANGL)=46.909 | | E(DIHE)=1.835 E(IMPR)=1.761 E(VDW )=11.868 E(ELEC)=42.661 | | E(HARM)=16.523 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=2.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21134.289 E(kin)=1678.996 temperature=94.525 | | Etotal =-22813.285 grad(E)=13.968 E(BOND)=1064.205 E(ANGL)=561.725 | | E(DIHE)=601.503 E(IMPR)=67.892 E(VDW )=1868.427 E(ELEC)=-27440.530 | | E(HARM)=403.170 E(CDIH)=4.882 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=516.065 E(kin)=231.522 temperature=13.034 | | Etotal =398.024 grad(E)=2.061 E(BOND)=106.866 E(ANGL)=86.621 | | E(DIHE)=8.709 E(IMPR)=6.904 E(VDW )=41.668 E(ELEC)=204.783 | | E(HARM)=92.407 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=2.422 | | 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 798368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21047.199 E(kin)=1758.386 temperature=98.994 | | Etotal =-22805.585 grad(E)=14.169 E(BOND)=1027.096 E(ANGL)=575.220 | | E(DIHE)=598.246 E(IMPR)=67.932 E(VDW )=1854.888 E(ELEC)=-27398.138 | | E(HARM)=409.101 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=55.835 | | 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)=-21001.315 E(kin)=1795.603 temperature=101.090 | | Etotal =-22796.918 grad(E)=14.277 E(BOND)=1060.349 E(ANGL)=574.194 | | E(DIHE)=601.500 E(IMPR)=68.803 E(VDW )=1882.121 E(ELEC)=-27463.443 | | E(HARM)=416.921 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=57.849 | | 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)=31.131 E(kin)=75.390 temperature=4.244 | | Etotal =72.654 grad(E)=0.688 E(BOND)=66.409 E(ANGL)=23.298 | | E(DIHE)=5.213 E(IMPR)=1.569 E(VDW )=13.577 E(ELEC)=42.200 | | E(HARM)=5.085 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=2.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21101.046 E(kin)=1708.148 temperature=96.166 | | Etotal =-22809.193 grad(E)=14.046 E(BOND)=1063.241 E(ANGL)=564.842 | | E(DIHE)=601.502 E(IMPR)=68.120 E(VDW )=1871.850 E(ELEC)=-27446.258 | | E(HARM)=406.608 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=56.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=450.888 E(kin)=210.172 temperature=11.832 | | Etotal =346.680 grad(E)=1.823 E(BOND)=98.339 E(ANGL)=76.107 | | E(DIHE)=7.980 E(IMPR)=6.043 E(VDW )=37.194 E(ELEC)=178.873 | | E(HARM)=80.288 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=2.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81911 4.94639 25.52051 velocity [A/ps] : 0.03727 -0.00897 -0.00620 ang. mom. [amu A/ps] : -25112.86656 12612.72987 -58561.70900 kin. ener. [Kcal/mol] : 0.53692 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81911 4.94639 25.52051 velocity [A/ps] : -0.00712 -0.01049 -0.00068 ang. mom. [amu A/ps] :-154346.19936 206961.92023 298204.97056 kin. ener. [Kcal/mol] : 0.05744 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81911 4.94639 25.52051 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19624.189 E(kin)=3590.496 temperature=202.139 | | Etotal =-23214.686 grad(E)=13.780 E(BOND)=1027.096 E(ANGL)=575.220 | | E(DIHE)=598.246 E(IMPR)=67.932 E(VDW )=1854.888 E(ELEC)=-27398.138 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=55.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 797893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17041.666 E(kin)=3334.460 temperature=187.725 | | Etotal =-20376.126 grad(E)=22.985 E(BOND)=1792.008 E(ANGL)=1051.119 | | E(DIHE)=614.308 E(IMPR)=89.508 E(VDW )=1784.607 E(ELEC)=-26595.638 | | E(HARM)=817.535 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=63.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18091.631 E(kin)=3129.243 temperature=176.171 | | Etotal =-21220.874 grad(E)=20.471 E(BOND)=1510.248 E(ANGL)=922.348 | | E(DIHE)=605.380 E(IMPR)=80.055 E(VDW )=1848.493 E(ELEC)=-26959.072 | | E(HARM)=702.998 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=62.813 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=847.986 E(kin)=234.343 temperature=13.193 | | Etotal =726.485 grad(E)=1.970 E(BOND)=135.531 E(ANGL)=118.092 | | E(DIHE)=5.979 E(IMPR)=8.302 E(VDW )=64.398 E(ELEC)=330.935 | | E(HARM)=273.991 E(CDIH)=1.553 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 797588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17297.498 E(kin)=3580.709 temperature=201.588 | | Etotal =-20878.207 grad(E)=22.671 E(BOND)=1630.357 E(ANGL)=1050.907 | | E(DIHE)=621.414 E(IMPR)=85.624 E(VDW )=1972.191 E(ELEC)=-27079.215 | | E(HARM)=770.144 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=63.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17106.991 E(kin)=3602.992 temperature=202.843 | | Etotal =-20709.983 grad(E)=22.076 E(BOND)=1644.399 E(ANGL)=1013.417 | | E(DIHE)=618.958 E(IMPR)=86.804 E(VDW )=1898.746 E(ELEC)=-26837.756 | | E(HARM)=796.080 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=61.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.699 E(kin)=137.567 temperature=7.745 | | Etotal =190.912 grad(E)=1.240 E(BOND)=111.143 E(ANGL)=83.025 | | E(DIHE)=3.565 E(IMPR)=1.671 E(VDW )=59.567 E(ELEC)=171.360 | | E(HARM)=21.241 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17599.311 E(kin)=3366.118 temperature=189.507 | | Etotal =-20965.428 grad(E)=21.273 E(BOND)=1577.323 E(ANGL)=967.882 | | E(DIHE)=612.169 E(IMPR)=83.429 E(VDW )=1873.620 E(ELEC)=-26898.414 | | E(HARM)=749.539 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=62.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=780.438 E(kin)=305.008 temperature=17.171 | | Etotal =589.378 grad(E)=1.831 E(BOND)=140.925 E(ANGL)=111.771 | | E(DIHE)=8.386 E(IMPR)=6.873 E(VDW )=66.926 E(ELEC)=270.408 | | E(HARM)=199.818 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17143.631 E(kin)=3493.029 temperature=196.652 | | Etotal =-20636.661 grad(E)=22.034 E(BOND)=1655.642 E(ANGL)=995.553 | | E(DIHE)=622.696 E(IMPR)=83.293 E(VDW )=1885.111 E(ELEC)=-26760.127 | | E(HARM)=803.873 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=69.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17256.616 E(kin)=3524.051 temperature=198.398 | | Etotal =-20780.667 grad(E)=21.818 E(BOND)=1626.577 E(ANGL)=1007.531 | | E(DIHE)=623.027 E(IMPR)=80.485 E(VDW )=1906.395 E(ELEC)=-26884.314 | | E(HARM)=788.980 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=62.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.276 E(kin)=110.288 temperature=6.209 | | Etotal =130.378 grad(E)=1.123 E(BOND)=101.871 E(ANGL)=61.985 | | E(DIHE)=1.144 E(IMPR)=1.922 E(VDW )=26.320 E(ELEC)=84.165 | | E(HARM)=21.888 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=4.614 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17485.079 E(kin)=3418.762 temperature=192.471 | | Etotal =-20903.841 grad(E)=21.455 E(BOND)=1593.741 E(ANGL)=981.099 | | E(DIHE)=615.788 E(IMPR)=82.448 E(VDW )=1884.545 E(ELEC)=-26893.714 | | E(HARM)=762.686 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=62.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=658.244 E(kin)=267.614 temperature=15.066 | | Etotal =494.802 grad(E)=1.650 E(BOND)=131.295 E(ANGL)=99.793 | | E(DIHE)=8.574 E(IMPR)=5.887 E(VDW )=58.785 E(ELEC)=226.169 | | E(HARM)=164.692 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17382.548 E(kin)=3748.040 temperature=211.009 | | Etotal =-21130.588 grad(E)=20.476 E(BOND)=1436.068 E(ANGL)=895.381 | | E(DIHE)=605.257 E(IMPR)=78.318 E(VDW )=1918.038 E(ELEC)=-26904.769 | | E(HARM)=770.190 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=62.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17225.754 E(kin)=3599.304 temperature=202.635 | | Etotal =-20825.058 grad(E)=21.850 E(BOND)=1615.009 E(ANGL)=998.762 | | E(DIHE)=611.862 E(IMPR)=82.013 E(VDW )=1918.796 E(ELEC)=-26906.244 | | E(HARM)=783.731 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=62.493 | | 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 50 steps ----------------------- | E(kin)+E(total)=75.074 E(kin)=84.733 temperature=4.770 | | Etotal =125.011 grad(E)=0.821 E(BOND)=102.043 E(ANGL)=49.233 | | E(DIHE)=4.129 E(IMPR)=1.402 E(VDW )=25.930 E(ELEC)=121.537 | | E(HARM)=7.685 E(CDIH)=1.667 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 200 steps ----------------------------- | E(kin)+E(total)=-17420.248 E(kin)=3463.897 temperature=195.012 | | Etotal =-20884.145 grad(E)=21.554 E(BOND)=1599.058 E(ANGL)=985.515 | | E(DIHE)=614.807 E(IMPR)=82.339 E(VDW )=1893.108 E(ELEC)=-26896.847 | | E(HARM)=767.947 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=62.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=582.222 E(kin)=248.233 temperature=13.975 | | Etotal =434.388 grad(E)=1.496 E(BOND)=124.967 E(ANGL)=90.185 | | E(DIHE)=7.892 E(IMPR)=5.149 E(VDW )=54.588 E(ELEC)=205.150 | | E(HARM)=142.970 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=4.217 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81761 4.94729 25.52002 velocity [A/ps] : 0.02483 -0.02156 0.00608 ang. mom. [amu A/ps] : 149795.30073-212912.70924 -63578.84461 kin. ener. [Kcal/mol] : 0.39814 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81761 4.94729 25.52002 velocity [A/ps] : 0.01262 -0.02566 0.04021 ang. mom. [amu A/ps] :-100570.12459 125481.64409-244029.85884 kin. ener. [Kcal/mol] : 0.86679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81761 4.94729 25.52002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16601.838 E(kin)=5298.940 temperature=298.322 | | Etotal =-21900.779 grad(E)=19.982 E(BOND)=1436.068 E(ANGL)=895.381 | | E(DIHE)=605.257 E(IMPR)=78.318 E(VDW )=1918.038 E(ELEC)=-26904.769 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=62.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13245.242 E(kin)=4988.804 temperature=280.861 | | Etotal =-18234.046 grad(E)=28.326 E(BOND)=2447.907 E(ANGL)=1459.884 | | E(DIHE)=626.197 E(IMPR)=102.572 E(VDW )=1840.929 E(ELEC)=-26023.841 | | E(HARM)=1224.921 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=75.112 | | 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)=-14652.658 E(kin)=4774.169 temperature=268.778 | | Etotal =-19426.827 grad(E)=25.693 E(BOND)=2040.325 E(ANGL)=1271.929 | | E(DIHE)=613.105 E(IMPR)=87.713 E(VDW )=1918.284 E(ELEC)=-26447.016 | | E(HARM)=1010.426 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=67.774 | | 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)=1104.837 E(kin)=259.683 temperature=14.620 | | Etotal =965.205 grad(E)=1.709 E(BOND)=178.415 E(ANGL)=141.054 | | E(DIHE)=5.473 E(IMPR)=8.008 E(VDW )=95.572 E(ELEC)=398.578 | | E(HARM)=412.914 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=5.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13515.618 E(kin)=5412.357 temperature=304.707 | | Etotal =-18927.975 grad(E)=27.678 E(BOND)=2227.793 E(ANGL)=1434.374 | | E(DIHE)=634.916 E(IMPR)=103.427 E(VDW )=1985.625 E(ELEC)=-26510.132 | | E(HARM)=1113.719 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=76.333 | | 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)=-13277.672 E(kin)=5385.228 temperature=303.179 | | Etotal =-18662.899 grad(E)=27.524 E(BOND)=2239.893 E(ANGL)=1410.388 | | E(DIHE)=629.738 E(IMPR)=102.763 E(VDW )=1894.120 E(ELEC)=-26169.145 | | E(HARM)=1147.764 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=68.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.368 E(kin)=133.549 temperature=7.519 | | Etotal =203.669 grad(E)=0.802 E(BOND)=131.702 E(ANGL)=67.645 | | E(DIHE)=4.329 E(IMPR)=3.508 E(VDW )=48.212 E(ELEC)=173.504 | | E(HARM)=32.639 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13965.165 E(kin)=5079.698 temperature=285.979 | | Etotal =-19044.863 grad(E)=26.608 E(BOND)=2140.109 E(ANGL)=1341.159 | | E(DIHE)=621.421 E(IMPR)=95.238 E(VDW )=1906.202 E(ELEC)=-26308.081 | | E(HARM)=1079.095 E(CDIH)=11.758 E(NCS )=0.000 E(NOE )=68.236 | | 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 100 steps ----------------------- | E(kin)+E(total)=1044.676 E(kin)=368.759 temperature=20.761 | | Etotal =795.265 grad(E)=1.619 E(BOND)=185.864 E(ANGL)=130.495 | | E(DIHE)=9.670 E(IMPR)=9.739 E(VDW )=76.649 E(ELEC)=337.324 | | E(HARM)=300.827 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13387.552 E(kin)=5230.842 temperature=294.488 | | Etotal =-18618.394 grad(E)=27.710 E(BOND)=2174.703 E(ANGL)=1504.632 | | E(DIHE)=632.483 E(IMPR)=96.920 E(VDW )=1879.082 E(ELEC)=-26172.302 | | E(HARM)=1186.941 E(CDIH)=12.186 E(NCS )=0.000 E(NOE )=66.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13481.939 E(kin)=5302.265 temperature=298.509 | | Etotal =-18784.204 grad(E)=27.206 E(BOND)=2199.772 E(ANGL)=1400.721 | | E(DIHE)=636.676 E(IMPR)=96.143 E(VDW )=1953.327 E(ELEC)=-26310.290 | | E(HARM)=1165.345 E(CDIH)=9.640 E(NCS )=0.000 E(NOE )=64.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.585 E(kin)=98.695 temperature=5.556 | | Etotal =119.098 grad(E)=0.690 E(BOND)=131.550 E(ANGL)=58.080 | | E(DIHE)=4.116 E(IMPR)=4.737 E(VDW )=38.486 E(ELEC)=105.048 | | E(HARM)=27.478 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=5.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13804.090 E(kin)=5153.887 temperature=290.155 | | Etotal =-18957.977 grad(E)=26.808 E(BOND)=2159.997 E(ANGL)=1361.013 | | E(DIHE)=626.506 E(IMPR)=95.540 E(VDW )=1921.910 E(ELEC)=-26308.817 | | E(HARM)=1107.845 E(CDIH)=11.052 E(NCS )=0.000 E(NOE )=66.978 | | 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 150 steps ----------------------- | E(kin)+E(total)=883.583 E(kin)=323.899 temperature=18.235 | | Etotal =664.423 grad(E)=1.409 E(BOND)=172.017 E(ANGL)=115.175 | | E(DIHE)=10.941 E(IMPR)=8.420 E(VDW )=70.029 E(ELEC)=282.024 | | E(HARM)=249.472 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=6.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13630.383 E(kin)=5575.741 temperature=313.905 | | Etotal =-19206.123 grad(E)=25.861 E(BOND)=2010.083 E(ANGL)=1297.613 | | E(DIHE)=623.639 E(IMPR)=94.697 E(VDW )=1928.342 E(ELEC)=-26327.231 | | E(HARM)=1083.524 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=71.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13476.062 E(kin)=5376.798 temperature=302.705 | | Etotal =-18852.860 grad(E)=27.186 E(BOND)=2190.174 E(ANGL)=1388.712 | | E(DIHE)=631.005 E(IMPR)=99.903 E(VDW )=1933.204 E(ELEC)=-26312.955 | | E(HARM)=1141.434 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=65.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.762 E(kin)=87.179 temperature=4.908 | | Etotal =121.101 grad(E)=0.621 E(BOND)=124.239 E(ANGL)=52.154 | | E(DIHE)=3.257 E(IMPR)=3.492 E(VDW )=32.039 E(ELEC)=112.422 | | E(HARM)=25.218 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=5.183 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13722.083 E(kin)=5209.615 temperature=293.293 | | Etotal =-18931.698 grad(E)=26.902 E(BOND)=2167.541 E(ANGL)=1367.937 | | E(DIHE)=627.631 E(IMPR)=96.630 E(VDW )=1924.734 E(ELEC)=-26309.852 | | E(HARM)=1116.242 E(CDIH)=10.784 E(NCS )=0.000 E(NOE )=66.654 | | 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 200 steps ----------------------- | E(kin)+E(total)=779.014 E(kin)=299.833 temperature=16.880 | | Etotal =580.372 grad(E)=1.270 E(BOND)=161.932 E(ANGL)=103.793 | | E(DIHE)=9.809 E(IMPR)=7.732 E(VDW )=62.917 E(ELEC)=250.631 | | E(HARM)=216.905 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=6.037 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82029 4.94494 25.51820 velocity [A/ps] : -0.01477 -0.03338 0.01078 ang. mom. [amu A/ps] :-101861.94878 88936.10760 -37131.96567 kin. ener. [Kcal/mol] : 0.51578 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82029 4.94494 25.51820 velocity [A/ps] : -0.03428 -0.02486 0.02393 ang. mom. [amu A/ps] : 76061.72519 236242.57587 98166.38857 kin. ener. [Kcal/mol] : 0.84238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82029 4.94494 25.51820 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13182.275 E(kin)=7107.372 temperature=400.133 | | Etotal =-20289.647 grad(E)=25.363 E(BOND)=2010.083 E(ANGL)=1297.613 | | E(DIHE)=623.639 E(IMPR)=94.697 E(VDW )=1928.342 E(ELEC)=-26327.231 | | E(HARM)=0.000 E(CDIH)=12.102 E(NCS )=0.000 E(NOE )=71.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9409.857 E(kin)=6880.659 temperature=387.370 | | Etotal =-16290.516 grad(E)=32.386 E(BOND)=2919.528 E(ANGL)=1889.780 | | E(DIHE)=642.496 E(IMPR)=111.906 E(VDW )=1759.268 E(ELEC)=-25325.542 | | E(HARM)=1627.203 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=69.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11013.145 E(kin)=6483.225 temperature=364.995 | | Etotal =-17496.370 grad(E)=30.202 E(BOND)=2570.474 E(ANGL)=1707.119 | | E(DIHE)=635.982 E(IMPR)=104.050 E(VDW )=1918.983 E(ELEC)=-25838.101 | | E(HARM)=1317.721 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=74.495 | | 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)=1250.442 E(kin)=295.580 temperature=16.641 | | Etotal =1100.259 grad(E)=1.655 E(BOND)=179.037 E(ANGL)=160.154 | | E(DIHE)=5.915 E(IMPR)=10.508 E(VDW )=107.563 E(ELEC)=400.013 | | E(HARM)=541.040 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9659.537 E(kin)=7088.962 temperature=399.097 | | Etotal =-16748.499 grad(E)=32.449 E(BOND)=2800.362 E(ANGL)=1892.257 | | E(DIHE)=650.089 E(IMPR)=104.548 E(VDW )=2071.869 E(ELEC)=-25867.213 | | E(HARM)=1495.408 E(CDIH)=21.541 E(NCS )=0.000 E(NOE )=82.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9441.294 E(kin)=7153.648 temperature=402.739 | | Etotal =-16594.942 grad(E)=31.970 E(BOND)=2784.222 E(ANGL)=1853.792 | | E(DIHE)=647.992 E(IMPR)=105.729 E(VDW )=1863.264 E(ELEC)=-25457.706 | | E(HARM)=1521.040 E(CDIH)=13.646 E(NCS )=0.000 E(NOE )=73.079 | | 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)=120.091 E(kin)=126.971 temperature=7.148 | | Etotal =190.559 grad(E)=0.776 E(BOND)=134.137 E(ANGL)=78.663 | | E(DIHE)=3.301 E(IMPR)=6.950 E(VDW )=98.840 E(ELEC)=198.842 | | E(HARM)=34.948 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=7.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10227.219 E(kin)=6818.437 temperature=383.867 | | Etotal =-17045.656 grad(E)=31.086 E(BOND)=2677.348 E(ANGL)=1780.456 | | E(DIHE)=641.987 E(IMPR)=104.890 E(VDW )=1891.123 E(ELEC)=-25647.903 | | E(HARM)=1419.380 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=73.787 | | 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)=1186.041 E(kin)=405.107 temperature=22.807 | | Etotal =909.167 grad(E)=1.566 E(BOND)=190.907 E(ANGL)=145.934 | | E(DIHE)=7.681 E(IMPR)=8.948 E(VDW )=106.985 E(ELEC)=368.714 | | E(HARM)=396.620 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=6.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9586.151 E(kin)=7106.732 temperature=400.097 | | Etotal =-16692.883 grad(E)=31.760 E(BOND)=2678.571 E(ANGL)=1882.160 | | E(DIHE)=650.135 E(IMPR)=108.072 E(VDW )=1922.541 E(ELEC)=-25558.467 | | E(HARM)=1536.056 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=72.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9708.596 E(kin)=7090.636 temperature=399.191 | | Etotal =-16799.233 grad(E)=31.695 E(BOND)=2750.777 E(ANGL)=1823.220 | | E(DIHE)=649.763 E(IMPR)=104.201 E(VDW )=1957.053 E(ELEC)=-25680.422 | | E(HARM)=1498.304 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=80.962 | | 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)=61.386 E(kin)=109.920 temperature=6.188 | | Etotal =130.197 grad(E)=0.624 E(BOND)=121.545 E(ANGL)=69.387 | | E(DIHE)=2.531 E(IMPR)=1.966 E(VDW )=54.381 E(ELEC)=106.964 | | E(HARM)=35.599 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=7.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10054.345 E(kin)=6909.170 temperature=388.975 | | Etotal =-16963.515 grad(E)=31.289 E(BOND)=2701.824 E(ANGL)=1794.711 | | E(DIHE)=644.579 E(IMPR)=104.660 E(VDW )=1913.100 E(ELEC)=-25658.743 | | E(HARM)=1445.688 E(CDIH)=14.488 E(NCS )=0.000 E(NOE )=76.179 | | 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)=999.411 E(kin)=360.417 temperature=20.291 | | Etotal =755.116 grad(E)=1.359 E(BOND)=174.412 E(ANGL)=127.315 | | E(DIHE)=7.410 E(IMPR)=7.401 E(VDW )=97.889 E(ELEC)=307.704 | | E(HARM)=326.617 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=7.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9706.265 E(kin)=7391.127 temperature=416.108 | | Etotal =-17097.392 grad(E)=30.559 E(BOND)=2581.644 E(ANGL)=1753.671 | | E(DIHE)=645.392 E(IMPR)=111.691 E(VDW )=1979.082 E(ELEC)=-25733.506 | | E(HARM)=1466.135 E(CDIH)=19.256 E(NCS )=0.000 E(NOE )=79.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9637.020 E(kin)=7132.003 temperature=401.520 | | Etotal =-16769.023 grad(E)=31.695 E(BOND)=2744.965 E(ANGL)=1850.128 | | E(DIHE)=649.453 E(IMPR)=110.235 E(VDW )=1949.305 E(ELEC)=-25685.027 | | E(HARM)=1521.043 E(CDIH)=13.845 E(NCS )=0.000 E(NOE )=77.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.697 E(kin)=111.902 temperature=6.300 | | Etotal =117.839 grad(E)=0.633 E(BOND)=126.364 E(ANGL)=51.184 | | E(DIHE)=4.668 E(IMPR)=4.383 E(VDW )=22.445 E(ELEC)=93.453 | | E(HARM)=24.030 E(CDIH)=3.748 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9950.014 E(kin)=6964.878 temperature=392.111 | | Etotal =-16914.892 grad(E)=31.390 E(BOND)=2712.610 E(ANGL)=1808.565 | | E(DIHE)=645.797 E(IMPR)=106.054 E(VDW )=1922.151 E(ELEC)=-25665.314 | | E(HARM)=1464.527 E(CDIH)=14.327 E(NCS )=0.000 E(NOE )=76.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=884.401 E(kin)=331.460 temperature=18.661 | | Etotal =661.978 grad(E)=1.231 E(BOND)=164.790 E(ANGL)=115.705 | | E(DIHE)=7.147 E(IMPR)=7.191 E(VDW )=86.939 E(ELEC)=270.785 | | E(HARM)=284.988 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=8.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82332 4.94310 25.51762 velocity [A/ps] : 0.03901 -0.00410 0.02377 ang. mom. [amu A/ps] : 276189.99135 -9257.39528-241324.47202 kin. ener. [Kcal/mol] : 0.74890 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82332 4.94310 25.51762 velocity [A/ps] : -0.00302 0.01305 -0.02484 ang. mom. [amu A/ps] : 177553.22206 11580.37128 -94710.50233 kin. ener. [Kcal/mol] : 0.28360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82332 4.94310 25.51762 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9740.999 E(kin)=8822.528 temperature=496.694 | | Etotal =-18563.527 grad(E)=29.966 E(BOND)=2581.644 E(ANGL)=1753.671 | | E(DIHE)=645.392 E(IMPR)=111.691 E(VDW )=1979.082 E(ELEC)=-25733.506 | | E(HARM)=0.000 E(CDIH)=19.256 E(NCS )=0.000 E(NOE )=79.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5536.122 E(kin)=8684.602 temperature=488.929 | | Etotal =-14220.724 grad(E)=36.014 E(BOND)=3436.226 E(ANGL)=2319.051 | | E(DIHE)=651.451 E(IMPR)=122.998 E(VDW )=1698.575 E(ELEC)=-24609.153 | | E(HARM)=2069.607 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=82.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7380.578 E(kin)=8188.940 temperature=461.024 | | Etotal =-15569.517 grad(E)=33.902 E(BOND)=3082.555 E(ANGL)=2121.136 | | E(DIHE)=647.856 E(IMPR)=116.380 E(VDW )=1927.519 E(ELEC)=-25200.887 | | E(HARM)=1642.303 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=78.297 | | 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)=1425.519 E(kin)=333.627 temperature=18.783 | | Etotal =1292.424 grad(E)=1.543 E(BOND)=214.226 E(ANGL)=163.935 | | E(DIHE)=6.363 E(IMPR)=7.794 E(VDW )=158.921 E(ELEC)=441.871 | | E(HARM)=695.627 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=5.729 | | 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 796009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5828.472 E(kin)=8888.098 temperature=500.385 | | Etotal =-14716.571 grad(E)=36.336 E(BOND)=3399.035 E(ANGL)=2326.797 | | E(DIHE)=661.805 E(IMPR)=122.831 E(VDW )=2028.583 E(ELEC)=-25207.902 | | E(HARM)=1842.879 E(CDIH)=36.404 E(NCS )=0.000 E(NOE )=72.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5557.303 E(kin)=8936.214 temperature=503.094 | | Etotal =-14493.518 grad(E)=35.822 E(BOND)=3360.954 E(ANGL)=2305.091 | | E(DIHE)=660.741 E(IMPR)=122.400 E(VDW )=1844.144 E(ELEC)=-24761.285 | | E(HARM)=1871.926 E(CDIH)=20.325 E(NCS )=0.000 E(NOE )=82.185 | | 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)=148.579 E(kin)=130.264 temperature=7.334 | | Etotal =220.851 grad(E)=0.593 E(BOND)=125.819 E(ANGL)=80.131 | | E(DIHE)=6.444 E(IMPR)=3.850 E(VDW )=101.012 E(ELEC)=239.456 | | E(HARM)=66.157 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=3.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6468.941 E(kin)=8562.577 temperature=482.059 | | Etotal =-15031.518 grad(E)=34.862 E(BOND)=3221.755 E(ANGL)=2213.113 | | E(DIHE)=654.298 E(IMPR)=119.390 E(VDW )=1885.832 E(ELEC)=-24981.086 | | E(HARM)=1757.115 E(CDIH)=17.825 E(NCS )=0.000 E(NOE )=80.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1363.148 E(kin)=451.379 temperature=25.412 | | Etotal =1071.919 grad(E)=1.512 E(BOND)=224.138 E(ANGL)=158.454 | | E(DIHE)=9.083 E(IMPR)=6.845 E(VDW )=139.526 E(ELEC)=417.860 | | E(HARM)=507.266 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=5.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5755.921 E(kin)=8782.799 temperature=494.457 | | Etotal =-14538.721 grad(E)=35.964 E(BOND)=3395.400 E(ANGL)=2278.306 | | E(DIHE)=674.616 E(IMPR)=124.731 E(VDW )=1841.628 E(ELEC)=-24850.996 | | E(HARM)=1895.397 E(CDIH)=30.680 E(NCS )=0.000 E(NOE )=71.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5832.669 E(kin)=8866.197 temperature=499.152 | | Etotal =-14698.866 grad(E)=35.500 E(BOND)=3306.599 E(ANGL)=2260.519 | | E(DIHE)=668.769 E(IMPR)=114.773 E(VDW )=1942.205 E(ELEC)=-24951.460 | | E(HARM)=1867.933 E(CDIH)=16.549 E(NCS )=0.000 E(NOE )=75.249 | | 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)=68.510 E(kin)=123.968 temperature=6.979 | | Etotal =141.934 grad(E)=0.725 E(BOND)=105.791 E(ANGL)=75.039 | | E(DIHE)=2.556 E(IMPR)=5.311 E(VDW )=62.331 E(ELEC)=114.222 | | E(HARM)=32.977 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=3.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6256.850 E(kin)=8663.784 temperature=487.757 | | Etotal =-14920.634 grad(E)=35.075 E(BOND)=3250.036 E(ANGL)=2228.915 | | E(DIHE)=659.122 E(IMPR)=117.851 E(VDW )=1904.623 E(ELEC)=-24971.211 | | E(HARM)=1794.054 E(CDIH)=17.400 E(NCS )=0.000 E(NOE )=78.577 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1153.391 E(kin)=401.792 temperature=22.620 | | Etotal =892.924 grad(E)=1.338 E(BOND)=197.034 E(ANGL)=138.256 | | E(DIHE)=10.184 E(IMPR)=6.736 E(VDW )=122.391 E(ELEC)=347.777 | | E(HARM)=417.896 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=5.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5873.106 E(kin)=9108.822 temperature=512.812 | | Etotal =-14981.927 grad(E)=34.272 E(BOND)=3229.072 E(ANGL)=2226.794 | | E(DIHE)=661.234 E(IMPR)=126.073 E(VDW )=1996.723 E(ELEC)=-25118.095 | | E(HARM)=1793.885 E(CDIH)=18.973 E(NCS )=0.000 E(NOE )=83.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5817.025 E(kin)=8906.377 temperature=501.414 | | Etotal =-14723.402 grad(E)=35.434 E(BOND)=3312.804 E(ANGL)=2286.598 | | E(DIHE)=664.087 E(IMPR)=127.643 E(VDW )=1948.236 E(ELEC)=-25026.423 | | E(HARM)=1868.516 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=78.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.083 E(kin)=99.242 temperature=5.587 | | Etotal =111.746 grad(E)=0.695 E(BOND)=99.175 E(ANGL)=78.292 | | E(DIHE)=4.146 E(IMPR)=3.073 E(VDW )=45.691 E(ELEC)=109.801 | | E(HARM)=22.628 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=5.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6146.894 E(kin)=8724.432 temperature=491.171 | | Etotal =-14871.326 grad(E)=35.164 E(BOND)=3265.728 E(ANGL)=2243.336 | | E(DIHE)=660.363 E(IMPR)=120.299 E(VDW )=1915.526 E(ELEC)=-24985.014 | | E(HARM)=1812.670 E(CDIH)=17.135 E(NCS )=0.000 E(NOE )=78.631 | | 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 200 steps ----------------------- | E(kin)+E(total)=1017.220 E(kin)=366.844 temperature=20.653 | | Etotal =780.000 grad(E)=1.220 E(BOND)=179.762 E(ANGL)=128.423 | | E(DIHE)=9.312 E(IMPR)=7.374 E(VDW )=110.060 E(ELEC)=307.078 | | E(HARM)=363.518 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=5.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.03897 -0.01506 0.01792 ang. mom. [amu A/ps] : 67553.15506 -1104.78030 58572.35146 kin. ener. [Kcal/mol] : 0.73583 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.05141 -0.00523 -0.00604 ang. mom. [amu A/ps] :-199087.09409-157262.54112 12620.82957 kin. ener. [Kcal/mol] : 0.96389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/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 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 796280 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)=-6387.819 E(kin)=9065.525 temperature=510.374 | | Etotal =-15453.344 grad(E)=33.825 E(BOND)=3229.072 E(ANGL)=2226.794 | | E(DIHE)=1983.702 E(IMPR)=126.073 E(VDW )=1996.723 E(ELEC)=-25118.095 | | E(HARM)=0.000 E(CDIH)=18.973 E(NCS )=0.000 E(NOE )=83.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5256.244 E(kin)=8728.066 temperature=491.376 | | Etotal =-13984.310 grad(E)=35.083 E(BOND)=3242.614 E(ANGL)=2522.504 | | E(DIHE)=1846.536 E(IMPR)=150.920 E(VDW )=1447.841 E(ELEC)=-23300.913 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=85.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5928.760 E(kin)=8734.152 temperature=491.718 | | Etotal =-14662.912 grad(E)=34.375 E(BOND)=3200.370 E(ANGL)=2367.688 | | E(DIHE)=1887.550 E(IMPR)=134.244 E(VDW )=1888.871 E(ELEC)=-24244.058 | | E(HARM)=0.000 E(CDIH)=18.155 E(NCS )=0.000 E(NOE )=84.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=437.491 E(kin)=141.048 temperature=7.941 | | Etotal =482.578 grad(E)=0.549 E(BOND)=83.611 E(ANGL)=103.053 | | E(DIHE)=34.488 E(IMPR)=12.401 E(VDW )=231.359 E(ELEC)=593.626 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4429.856 E(kin)=8691.682 temperature=489.327 | | Etotal =-13121.538 grad(E)=36.494 E(BOND)=3284.231 E(ANGL)=2714.017 | | E(DIHE)=1874.501 E(IMPR)=180.283 E(VDW )=616.568 E(ELEC)=-21896.932 | | E(HARM)=0.000 E(CDIH)=15.815 E(NCS )=0.000 E(NOE )=89.980 | | 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)=-4819.359 E(kin)=8783.844 temperature=494.516 | | Etotal =-13603.203 grad(E)=35.322 E(BOND)=3277.213 E(ANGL)=2539.391 | | E(DIHE)=1851.099 E(IMPR)=161.332 E(VDW )=1004.092 E(ELEC)=-22538.420 | | E(HARM)=0.000 E(CDIH)=15.743 E(NCS )=0.000 E(NOE )=86.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=244.386 E(kin)=89.198 temperature=5.022 | | Etotal =256.900 grad(E)=0.593 E(BOND)=71.267 E(ANGL)=84.027 | | E(DIHE)=13.775 E(IMPR)=11.242 E(VDW )=266.521 E(ELEC)=426.591 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5374.059 E(kin)=8758.998 temperature=493.117 | | Etotal =-14133.057 grad(E)=34.849 E(BOND)=3238.791 E(ANGL)=2453.539 | | E(DIHE)=1869.324 E(IMPR)=147.788 E(VDW )=1446.481 E(ELEC)=-23391.239 | | E(HARM)=0.000 E(CDIH)=16.949 E(NCS )=0.000 E(NOE )=85.308 | | 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 100 steps ----------------------- | E(kin)+E(total)=658.220 E(kin)=120.594 temperature=6.789 | | Etotal =655.885 grad(E)=0.742 E(BOND)=86.666 E(ANGL)=127.321 | | E(DIHE)=31.965 E(IMPR)=17.987 E(VDW )=507.926 E(ELEC)=997.239 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=5.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3924.298 E(kin)=8897.217 temperature=500.899 | | Etotal =-12821.514 grad(E)=36.609 E(BOND)=3256.894 E(ANGL)=2735.171 | | E(DIHE)=1878.469 E(IMPR)=180.045 E(VDW )=576.808 E(ELEC)=-21543.207 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=78.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4150.930 E(kin)=8825.852 temperature=496.881 | | Etotal =-12976.782 grad(E)=35.858 E(BOND)=3336.867 E(ANGL)=2661.952 | | E(DIHE)=1878.654 E(IMPR)=189.205 E(VDW )=603.715 E(ELEC)=-21754.189 | | E(HARM)=0.000 E(CDIH)=19.214 E(NCS )=0.000 E(NOE )=87.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.617 E(kin)=102.608 temperature=5.777 | | Etotal =159.485 grad(E)=0.715 E(BOND)=71.613 E(ANGL)=81.348 | | E(DIHE)=10.793 E(IMPR)=7.723 E(VDW )=17.534 E(ELEC)=119.227 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=7.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4966.350 E(kin)=8781.283 temperature=494.372 | | Etotal =-13747.632 grad(E)=35.185 E(BOND)=3271.483 E(ANGL)=2523.010 | | E(DIHE)=1872.434 E(IMPR)=161.594 E(VDW )=1165.559 E(ELEC)=-22845.556 | | E(HARM)=0.000 E(CDIH)=17.704 E(NCS )=0.000 E(NOE )=86.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=792.157 E(kin)=119.155 temperature=6.708 | | Etotal =769.658 grad(E)=0.874 E(BOND)=94.098 E(ANGL)=150.550 | | E(DIHE)=27.191 E(IMPR)=24.835 E(VDW )=574.395 E(ELEC)=1123.952 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=6.594 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3770.644 E(kin)=8870.010 temperature=499.367 | | Etotal =-12640.654 grad(E)=35.905 E(BOND)=3320.054 E(ANGL)=2693.152 | | E(DIHE)=1882.784 E(IMPR)=199.561 E(VDW )=627.483 E(ELEC)=-21467.093 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=91.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3849.354 E(kin)=8860.790 temperature=498.848 | | Etotal =-12710.144 grad(E)=36.104 E(BOND)=3361.223 E(ANGL)=2704.272 | | E(DIHE)=1876.712 E(IMPR)=182.139 E(VDW )=560.059 E(ELEC)=-21509.044 | | E(HARM)=0.000 E(CDIH)=18.218 E(NCS )=0.000 E(NOE )=96.276 | | 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)=60.132 E(kin)=106.843 temperature=6.015 | | Etotal =124.503 grad(E)=0.791 E(BOND)=62.078 E(ANGL)=82.571 | | E(DIHE)=12.223 E(IMPR)=6.823 E(VDW )=30.941 E(ELEC)=71.536 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4687.101 E(kin)=8801.159 temperature=495.491 | | Etotal =-13488.260 grad(E)=35.415 E(BOND)=3293.918 E(ANGL)=2568.326 | | E(DIHE)=1873.503 E(IMPR)=166.730 E(VDW )=1014.184 E(ELEC)=-22511.428 | | E(HARM)=0.000 E(CDIH)=17.833 E(NCS )=0.000 E(NOE )=88.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=839.927 E(kin)=121.192 temperature=6.823 | | Etotal =806.211 grad(E)=0.942 E(BOND)=95.468 E(ANGL)=157.683 | | E(DIHE)=24.399 E(IMPR)=23.524 E(VDW )=562.521 E(ELEC)=1132.985 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=7.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3704.941 E(kin)=9048.511 temperature=509.416 | | Etotal =-12753.452 grad(E)=35.392 E(BOND)=3327.371 E(ANGL)=2608.496 | | E(DIHE)=1850.317 E(IMPR)=179.844 E(VDW )=549.719 E(ELEC)=-21402.732 | | E(HARM)=0.000 E(CDIH)=26.291 E(NCS )=0.000 E(NOE )=107.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3699.530 E(kin)=8876.028 temperature=499.706 | | Etotal =-12575.558 grad(E)=36.253 E(BOND)=3390.898 E(ANGL)=2718.969 | | E(DIHE)=1872.666 E(IMPR)=190.000 E(VDW )=662.484 E(ELEC)=-21526.756 | | E(HARM)=0.000 E(CDIH)=22.407 E(NCS )=0.000 E(NOE )=93.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.671 E(kin)=82.553 temperature=4.648 | | Etotal =88.208 grad(E)=0.627 E(BOND)=55.180 E(ANGL)=81.905 | | E(DIHE)=7.983 E(IMPR)=4.199 E(VDW )=38.759 E(ELEC)=62.360 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=9.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4489.587 E(kin)=8816.133 temperature=496.334 | | Etotal =-13305.720 grad(E)=35.582 E(BOND)=3313.314 E(ANGL)=2598.454 | | E(DIHE)=1873.336 E(IMPR)=171.384 E(VDW )=943.844 E(ELEC)=-22314.493 | | E(HARM)=0.000 E(CDIH)=18.748 E(NCS )=0.000 E(NOE )=89.693 | | 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 250 steps ----------------------- | E(kin)+E(total)=848.871 E(kin)=118.363 temperature=6.664 | | Etotal =809.211 grad(E)=0.949 E(BOND)=96.980 E(ANGL)=157.683 | | E(DIHE)=22.115 E(IMPR)=23.084 E(VDW )=522.719 E(ELEC)=1087.582 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=8.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3731.567 E(kin)=8939.082 temperature=503.256 | | Etotal =-12670.649 grad(E)=35.666 E(BOND)=3387.014 E(ANGL)=2622.751 | | E(DIHE)=1876.012 E(IMPR)=185.815 E(VDW )=630.423 E(ELEC)=-21503.905 | | E(HARM)=0.000 E(CDIH)=30.127 E(NCS )=0.000 E(NOE )=101.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3762.614 E(kin)=8882.042 temperature=500.044 | | Etotal =-12644.656 grad(E)=36.166 E(BOND)=3365.300 E(ANGL)=2709.454 | | E(DIHE)=1876.225 E(IMPR)=184.880 E(VDW )=584.066 E(ELEC)=-21475.929 | | E(HARM)=0.000 E(CDIH)=19.941 E(NCS )=0.000 E(NOE )=91.407 | | 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)=36.103 E(kin)=80.997 temperature=4.560 | | Etotal =91.625 grad(E)=0.614 E(BOND)=50.899 E(ANGL)=58.230 | | E(DIHE)=15.261 E(IMPR)=3.309 E(VDW )=46.419 E(ELEC)=47.377 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=8.663 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4368.424 E(kin)=8827.118 temperature=496.952 | | Etotal =-13195.542 grad(E)=35.680 E(BOND)=3321.979 E(ANGL)=2616.954 | | E(DIHE)=1873.817 E(IMPR)=173.633 E(VDW )=883.881 E(ELEC)=-22174.733 | | E(HARM)=0.000 E(CDIH)=18.947 E(NCS )=0.000 E(NOE )=89.979 | | 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 300 steps ----------------------- | E(kin)+E(total)=821.038 E(kin)=115.636 temperature=6.510 | | Etotal =779.602 grad(E)=0.928 E(BOND)=92.977 E(ANGL)=151.645 | | E(DIHE)=21.155 E(IMPR)=21.706 E(VDW )=496.017 E(ELEC)=1041.026 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=8.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3758.442 E(kin)=8996.304 temperature=506.477 | | Etotal =-12754.746 grad(E)=35.629 E(BOND)=3336.948 E(ANGL)=2668.939 | | E(DIHE)=1847.017 E(IMPR)=178.719 E(VDW )=723.926 E(ELEC)=-21634.707 | | E(HARM)=0.000 E(CDIH)=17.664 E(NCS )=0.000 E(NOE )=106.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3741.865 E(kin)=8887.494 temperature=500.351 | | Etotal =-12629.358 grad(E)=36.154 E(BOND)=3371.667 E(ANGL)=2676.296 | | E(DIHE)=1859.003 E(IMPR)=187.128 E(VDW )=707.546 E(ELEC)=-21542.716 | | E(HARM)=0.000 E(CDIH)=23.793 E(NCS )=0.000 E(NOE )=87.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.520 E(kin)=59.927 temperature=3.374 | | Etotal =62.064 grad(E)=0.370 E(BOND)=51.213 E(ANGL)=52.697 | | E(DIHE)=8.482 E(IMPR)=6.354 E(VDW )=34.081 E(ELEC)=53.543 | | E(HARM)=0.000 E(CDIH)=5.384 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4278.916 E(kin)=8835.743 temperature=497.438 | | Etotal =-13114.659 grad(E)=35.747 E(BOND)=3329.077 E(ANGL)=2625.432 | | E(DIHE)=1871.701 E(IMPR)=175.561 E(VDW )=858.690 E(ELEC)=-22084.445 | | E(HARM)=0.000 E(CDIH)=19.639 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 350 steps ----------------------- | E(kin)+E(total)=791.147 E(kin)=111.449 temperature=6.274 | | Etotal =748.837 grad(E)=0.886 E(BOND)=89.927 E(ANGL)=143.314 | | E(DIHE)=20.513 E(IMPR)=20.783 E(VDW )=463.528 E(ELEC)=989.059 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=8.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3796.998 E(kin)=8785.764 temperature=494.624 | | Etotal =-12582.762 grad(E)=36.237 E(BOND)=3418.841 E(ANGL)=2736.199 | | E(DIHE)=1856.938 E(IMPR)=173.916 E(VDW )=647.337 E(ELEC)=-21533.900 | | E(HARM)=0.000 E(CDIH)=23.276 E(NCS )=0.000 E(NOE )=94.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.392 E(kin)=8882.911 temperature=500.093 | | Etotal =-12654.303 grad(E)=36.063 E(BOND)=3353.233 E(ANGL)=2648.669 | | E(DIHE)=1850.160 E(IMPR)=175.448 E(VDW )=771.056 E(ELEC)=-21577.096 | | E(HARM)=0.000 E(CDIH)=24.397 E(NCS )=0.000 E(NOE )=99.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.121 E(kin)=68.242 temperature=3.842 | | Etotal =70.550 grad(E)=0.333 E(BOND)=60.477 E(ANGL)=47.301 | | E(DIHE)=7.358 E(IMPR)=7.196 E(VDW )=52.107 E(ELEC)=60.837 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4215.475 E(kin)=8841.639 temperature=497.770 | | Etotal =-13057.114 grad(E)=35.787 E(BOND)=3332.097 E(ANGL)=2628.336 | | E(DIHE)=1869.009 E(IMPR)=175.547 E(VDW )=847.736 E(ELEC)=-22021.026 | | E(HARM)=0.000 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=90.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=758.902 E(kin)=108.137 temperature=6.088 | | Etotal =717.261 grad(E)=0.844 E(BOND)=87.161 E(ANGL)=135.316 | | E(DIHE)=20.632 E(IMPR)=19.606 E(VDW )=434.949 E(ELEC)=940.518 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=8.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3743.096 E(kin)=8916.595 temperature=501.990 | | Etotal =-12659.691 grad(E)=35.817 E(BOND)=3291.103 E(ANGL)=2707.404 | | E(DIHE)=1880.165 E(IMPR)=175.809 E(VDW )=488.018 E(ELEC)=-21333.114 | | E(HARM)=0.000 E(CDIH)=17.203 E(NCS )=0.000 E(NOE )=113.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3764.635 E(kin)=8876.446 temperature=499.729 | | Etotal =-12641.082 grad(E)=36.059 E(BOND)=3329.315 E(ANGL)=2664.470 | | E(DIHE)=1863.036 E(IMPR)=178.829 E(VDW )=549.163 E(ELEC)=-21348.299 | | E(HARM)=0.000 E(CDIH)=23.587 E(NCS )=0.000 E(NOE )=98.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.680 E(kin)=55.654 temperature=3.133 | | Etotal =55.664 grad(E)=0.262 E(BOND)=59.231 E(ANGL)=45.724 | | E(DIHE)=7.788 E(IMPR)=4.704 E(VDW )=39.908 E(ELEC)=59.906 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=9.202 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4165.382 E(kin)=8845.506 temperature=497.988 | | Etotal =-13010.889 grad(E)=35.817 E(BOND)=3331.787 E(ANGL)=2632.351 | | E(DIHE)=1868.345 E(IMPR)=175.912 E(VDW )=814.561 E(ELEC)=-21946.278 | | E(HARM)=0.000 E(CDIH)=20.606 E(NCS )=0.000 E(NOE )=91.827 | | 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 450 steps ----------------------- | E(kin)+E(total)=729.423 E(kin)=104.203 temperature=5.866 | | Etotal =689.014 grad(E)=0.805 E(BOND)=84.519 E(ANGL)=128.985 | | E(DIHE)=19.714 E(IMPR)=18.580 E(VDW )=420.882 E(ELEC)=911.802 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=9.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3638.166 E(kin)=8873.241 temperature=499.549 | | Etotal =-12511.407 grad(E)=36.306 E(BOND)=3318.061 E(ANGL)=2685.618 | | E(DIHE)=1831.777 E(IMPR)=189.859 E(VDW )=712.292 E(ELEC)=-21383.857 | | E(HARM)=0.000 E(CDIH)=29.212 E(NCS )=0.000 E(NOE )=105.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3699.571 E(kin)=8868.893 temperature=499.304 | | Etotal =-12568.463 grad(E)=36.104 E(BOND)=3352.551 E(ANGL)=2664.671 | | E(DIHE)=1853.081 E(IMPR)=184.079 E(VDW )=611.564 E(ELEC)=-21358.956 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=103.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.983 E(kin)=62.178 temperature=3.501 | | Etotal =71.806 grad(E)=0.331 E(BOND)=60.858 E(ANGL)=59.807 | | E(DIHE)=20.239 E(IMPR)=5.540 E(VDW )=87.840 E(ELEC)=78.267 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=11.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4118.801 E(kin)=8847.845 temperature=498.119 | | Etotal =-12966.646 grad(E)=35.846 E(BOND)=3333.864 E(ANGL)=2635.583 | | E(DIHE)=1866.818 E(IMPR)=176.728 E(VDW )=794.262 E(ELEC)=-21887.546 | | E(HARM)=0.000 E(CDIH)=20.607 E(NCS )=0.000 E(NOE )=93.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=706.068 E(kin)=101.036 temperature=5.688 | | Etotal =667.382 grad(E)=0.775 E(BOND)=82.694 E(ANGL)=124.198 | | E(DIHE)=20.291 E(IMPR)=17.882 E(VDW )=404.856 E(ELEC)=883.121 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=10.270 | | 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 739657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3746.266 E(kin)=8956.243 temperature=504.222 | | Etotal =-12702.509 grad(E)=35.859 E(BOND)=3322.297 E(ANGL)=2602.529 | | E(DIHE)=1855.446 E(IMPR)=182.596 E(VDW )=619.886 E(ELEC)=-21416.200 | | E(HARM)=0.000 E(CDIH)=20.812 E(NCS )=0.000 E(NOE )=110.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3647.736 E(kin)=8896.414 temperature=500.854 | | Etotal =-12544.150 grad(E)=36.194 E(BOND)=3356.561 E(ANGL)=2679.961 | | E(DIHE)=1842.239 E(IMPR)=188.370 E(VDW )=731.851 E(ELEC)=-21458.933 | | E(HARM)=0.000 E(CDIH)=21.751 E(NCS )=0.000 E(NOE )=94.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.561 E(kin)=45.430 temperature=2.558 | | Etotal =73.995 grad(E)=0.253 E(BOND)=48.408 E(ANGL)=45.806 | | E(DIHE)=8.734 E(IMPR)=8.490 E(VDW )=56.905 E(ELEC)=46.385 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=13.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4075.977 E(kin)=8852.260 temperature=498.368 | | Etotal =-12928.237 grad(E)=35.877 E(BOND)=3335.927 E(ANGL)=2639.618 | | E(DIHE)=1864.584 E(IMPR)=177.787 E(VDW )=788.588 E(ELEC)=-21848.581 | | E(HARM)=0.000 E(CDIH)=20.711 E(NCS )=0.000 E(NOE )=93.130 | | 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 550 steps ----------------------- | E(kin)+E(total)=686.832 E(kin)=98.299 temperature=5.534 | | Etotal =648.196 grad(E)=0.750 E(BOND)=80.450 E(ANGL)=119.901 | | E(DIHE)=20.764 E(IMPR)=17.563 E(VDW )=386.812 E(ELEC)=851.106 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=10.648 | | 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 738298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3653.562 E(kin)=8913.488 temperature=501.815 | | Etotal =-12567.050 grad(E)=35.741 E(BOND)=3388.788 E(ANGL)=2624.406 | | E(DIHE)=1862.545 E(IMPR)=190.181 E(VDW )=736.747 E(ELEC)=-21476.048 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=95.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3673.996 E(kin)=8868.413 temperature=499.277 | | Etotal =-12542.409 grad(E)=36.156 E(BOND)=3352.131 E(ANGL)=2697.627 | | E(DIHE)=1850.677 E(IMPR)=186.024 E(VDW )=740.354 E(ELEC)=-21480.700 | | E(HARM)=0.000 E(CDIH)=21.785 E(NCS )=0.000 E(NOE )=89.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.263 E(kin)=58.476 temperature=3.292 | | Etotal =76.577 grad(E)=0.272 E(BOND)=49.263 E(ANGL)=40.825 | | E(DIHE)=10.336 E(IMPR)=3.129 E(VDW )=66.119 E(ELEC)=42.751 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=6.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4042.479 E(kin)=8853.606 temperature=498.444 | | Etotal =-12896.085 grad(E)=35.901 E(BOND)=3337.278 E(ANGL)=2644.452 | | E(DIHE)=1863.425 E(IMPR)=178.473 E(VDW )=784.568 E(ELEC)=-21817.924 | | E(HARM)=0.000 E(CDIH)=20.800 E(NCS )=0.000 E(NOE )=92.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=667.153 E(kin)=95.720 temperature=5.389 | | Etotal =630.083 grad(E)=0.726 E(BOND)=78.455 E(ANGL)=116.509 | | E(DIHE)=20.467 E(IMPR)=16.993 E(VDW )=371.076 E(ELEC)=821.283 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=10.402 | | 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 736373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3581.301 E(kin)=8893.238 temperature=500.675 | | Etotal =-12474.539 grad(E)=35.918 E(BOND)=3373.168 E(ANGL)=2656.511 | | E(DIHE)=1837.983 E(IMPR)=191.415 E(VDW )=591.693 E(ELEC)=-21260.569 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=121.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3630.990 E(kin)=8872.000 temperature=499.479 | | Etotal =-12502.989 grad(E)=36.100 E(BOND)=3334.792 E(ANGL)=2707.671 | | E(DIHE)=1849.733 E(IMPR)=187.694 E(VDW )=689.623 E(ELEC)=-21388.333 | | E(HARM)=0.000 E(CDIH)=18.485 E(NCS )=0.000 E(NOE )=97.346 | | 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)=33.949 E(kin)=49.408 temperature=2.782 | | Etotal =61.950 grad(E)=0.315 E(BOND)=47.059 E(ANGL)=59.889 | | E(DIHE)=11.530 E(IMPR)=5.115 E(VDW )=44.136 E(ELEC)=114.116 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=13.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4010.826 E(kin)=8855.021 temperature=498.523 | | Etotal =-12865.847 grad(E)=35.916 E(BOND)=3337.086 E(ANGL)=2649.315 | | E(DIHE)=1862.372 E(IMPR)=179.182 E(VDW )=777.265 E(ELEC)=-21784.879 | | E(HARM)=0.000 E(CDIH)=20.622 E(NCS )=0.000 E(NOE )=93.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=650.359 E(kin)=93.110 temperature=5.242 | | Etotal =614.600 grad(E)=0.705 E(BOND)=76.501 E(ANGL)=114.410 | | E(DIHE)=20.254 E(IMPR)=16.571 E(VDW )=357.624 E(ELEC)=797.952 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=10.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3637.960 E(kin)=8928.790 temperature=502.676 | | Etotal =-12566.750 grad(E)=35.946 E(BOND)=3372.690 E(ANGL)=2639.274 | | E(DIHE)=1848.865 E(IMPR)=185.896 E(VDW )=628.953 E(ELEC)=-21363.767 | | E(HARM)=0.000 E(CDIH)=19.459 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3618.143 E(kin)=8889.992 temperature=500.492 | | Etotal =-12508.135 grad(E)=36.083 E(BOND)=3341.297 E(ANGL)=2692.726 | | E(DIHE)=1846.922 E(IMPR)=199.330 E(VDW )=701.197 E(ELEC)=-21400.144 | | E(HARM)=0.000 E(CDIH)=18.601 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 50 steps ----------------------- | E(kin)+E(total)=20.118 E(kin)=54.959 temperature=3.094 | | Etotal =55.223 grad(E)=0.293 E(BOND)=60.469 E(ANGL)=42.075 | | E(DIHE)=5.045 E(IMPR)=7.773 E(VDW )=48.183 E(ELEC)=81.639 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=7.819 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3982.777 E(kin)=8857.519 temperature=498.664 | | Etotal =-12840.296 grad(E)=35.928 E(BOND)=3337.387 E(ANGL)=2652.416 | | E(DIHE)=1861.268 E(IMPR)=180.622 E(VDW )=771.831 E(ELEC)=-21757.398 | | E(HARM)=0.000 E(CDIH)=20.478 E(NCS )=0.000 E(NOE )=93.100 | | 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 700 steps ----------------------- | E(kin)+E(total)=634.832 E(kin)=91.362 temperature=5.144 | | Etotal =599.547 grad(E)=0.686 E(BOND)=75.477 E(ANGL)=111.383 | | E(DIHE)=19.964 E(IMPR)=16.918 E(VDW )=345.412 E(ELEC)=775.590 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=10.525 | | 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 736302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3682.946 E(kin)=8863.288 temperature=498.989 | | Etotal =-12546.234 grad(E)=35.749 E(BOND)=3298.972 E(ANGL)=2642.795 | | E(DIHE)=1833.062 E(IMPR)=183.402 E(VDW )=660.574 E(ELEC)=-21264.393 | | E(HARM)=0.000 E(CDIH)=16.692 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)=-3672.780 E(kin)=8884.616 temperature=500.189 | | Etotal =-12557.396 grad(E)=35.985 E(BOND)=3312.242 E(ANGL)=2664.176 | | E(DIHE)=1850.400 E(IMPR)=184.655 E(VDW )=623.529 E(ELEC)=-21300.339 | | E(HARM)=0.000 E(CDIH)=21.792 E(NCS )=0.000 E(NOE )=86.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.996 E(kin)=48.699 temperature=2.742 | | Etotal =49.769 grad(E)=0.199 E(BOND)=54.194 E(ANGL)=40.484 | | E(DIHE)=11.408 E(IMPR)=9.438 E(VDW )=21.276 E(ELEC)=29.407 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=8.335 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3962.110 E(kin)=8859.326 temperature=498.766 | | Etotal =-12821.436 grad(E)=35.932 E(BOND)=3335.711 E(ANGL)=2653.200 | | E(DIHE)=1860.544 E(IMPR)=180.890 E(VDW )=761.945 E(ELEC)=-21726.927 | | E(HARM)=0.000 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=92.637 | | 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 750 steps ----------------------- | E(kin)+E(total)=618.190 E(kin)=89.411 temperature=5.034 | | Etotal =583.642 grad(E)=0.664 E(BOND)=74.513 E(ANGL)=108.153 | | E(DIHE)=19.698 E(IMPR)=16.555 E(VDW )=335.789 E(ELEC)=757.954 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=10.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3711.654 E(kin)=8822.870 temperature=496.713 | | Etotal =-12534.524 grad(E)=35.915 E(BOND)=3336.862 E(ANGL)=2638.338 | | E(DIHE)=1843.820 E(IMPR)=192.344 E(VDW )=680.967 E(ELEC)=-21335.728 | | E(HARM)=0.000 E(CDIH)=20.883 E(NCS )=0.000 E(NOE )=87.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.297 E(kin)=8883.524 temperature=500.128 | | Etotal =-12571.821 grad(E)=35.948 E(BOND)=3313.756 E(ANGL)=2650.119 | | E(DIHE)=1828.188 E(IMPR)=187.581 E(VDW )=654.535 E(ELEC)=-21318.401 | | E(HARM)=0.000 E(CDIH)=18.513 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 50 steps ----------------------- | E(kin)+E(total)=34.595 E(kin)=50.928 temperature=2.867 | | Etotal =60.217 grad(E)=0.294 E(BOND)=52.692 E(ANGL)=41.203 | | E(DIHE)=7.369 E(IMPR)=6.623 E(VDW )=27.744 E(ELEC)=57.343 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3944.997 E(kin)=8860.838 temperature=498.851 | | Etotal =-12805.835 grad(E)=35.933 E(BOND)=3334.339 E(ANGL)=2653.007 | | E(DIHE)=1858.522 E(IMPR)=181.309 E(VDW )=755.231 E(ELEC)=-21701.394 | | E(HARM)=0.000 E(CDIH)=20.437 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 800 steps ----------------------- | E(kin)+E(total)=602.281 E(kin)=87.699 temperature=4.937 | | Etotal =568.529 grad(E)=0.648 E(BOND)=73.532 E(ANGL)=105.226 | | E(DIHE)=20.700 E(IMPR)=16.196 E(VDW )=326.237 E(ELEC)=740.657 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=10.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3596.259 E(kin)=8786.305 temperature=494.655 | | Etotal =-12382.564 grad(E)=36.659 E(BOND)=3332.404 E(ANGL)=2739.080 | | E(DIHE)=1829.525 E(IMPR)=180.444 E(VDW )=653.033 E(ELEC)=-21236.683 | | E(HARM)=0.000 E(CDIH)=22.807 E(NCS )=0.000 E(NOE )=96.825 | | 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)=-3576.516 E(kin)=8870.044 temperature=499.369 | | Etotal =-12446.560 grad(E)=36.076 E(BOND)=3346.633 E(ANGL)=2666.314 | | E(DIHE)=1840.665 E(IMPR)=184.345 E(VDW )=732.940 E(ELEC)=-21323.750 | | E(HARM)=0.000 E(CDIH)=21.162 E(NCS )=0.000 E(NOE )=85.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.751 E(kin)=69.068 temperature=3.888 | | Etotal =78.939 grad(E)=0.479 E(BOND)=63.331 E(ANGL)=52.141 | | E(DIHE)=7.022 E(IMPR)=8.465 E(VDW )=46.151 E(ELEC)=45.606 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=10.002 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3923.322 E(kin)=8861.380 temperature=498.881 | | Etotal =-12784.701 grad(E)=35.941 E(BOND)=3335.062 E(ANGL)=2653.790 | | E(DIHE)=1857.471 E(IMPR)=181.487 E(VDW )=753.920 E(ELEC)=-21679.180 | | E(HARM)=0.000 E(CDIH)=20.480 E(NCS )=0.000 E(NOE )=92.269 | | 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 850 steps ----------------------- | E(kin)+E(total)=590.839 E(kin)=86.741 temperature=4.883 | | Etotal =558.324 grad(E)=0.640 E(BOND)=73.028 E(ANGL)=102.913 | | E(DIHE)=20.588 E(IMPR)=15.862 E(VDW )=316.738 E(ELEC)=724.100 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=10.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3536.657 E(kin)=8794.353 temperature=495.108 | | Etotal =-12331.010 grad(E)=36.629 E(BOND)=3290.189 E(ANGL)=2714.752 | | E(DIHE)=1855.849 E(IMPR)=187.252 E(VDW )=616.731 E(ELEC)=-21122.422 | | E(HARM)=0.000 E(CDIH)=34.880 E(NCS )=0.000 E(NOE )=91.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3545.719 E(kin)=8874.373 temperature=499.613 | | Etotal =-12420.091 grad(E)=36.051 E(BOND)=3314.788 E(ANGL)=2671.593 | | E(DIHE)=1838.931 E(IMPR)=185.596 E(VDW )=650.040 E(ELEC)=-21196.513 | | E(HARM)=0.000 E(CDIH)=26.507 E(NCS )=0.000 E(NOE )=88.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.858 E(kin)=60.493 temperature=3.406 | | Etotal =73.301 grad(E)=0.378 E(BOND)=50.873 E(ANGL)=48.305 | | E(DIHE)=12.860 E(IMPR)=8.001 E(VDW )=41.895 E(ELEC)=37.600 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=7.663 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3902.344 E(kin)=8862.101 temperature=498.922 | | Etotal =-12764.445 grad(E)=35.947 E(BOND)=3333.935 E(ANGL)=2654.779 | | E(DIHE)=1856.441 E(IMPR)=181.716 E(VDW )=748.149 E(ELEC)=-21652.365 | | E(HARM)=0.000 E(CDIH)=20.815 E(NCS )=0.000 E(NOE )=92.085 | | 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 900 steps ----------------------- | E(kin)+E(total)=580.771 E(kin)=85.546 temperature=4.816 | | Etotal =549.255 grad(E)=0.629 E(BOND)=72.126 E(ANGL)=100.742 | | E(DIHE)=20.677 E(IMPR)=15.559 E(VDW )=308.890 E(ELEC)=712.387 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=10.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3492.025 E(kin)=8790.784 temperature=494.907 | | Etotal =-12282.809 grad(E)=36.500 E(BOND)=3333.251 E(ANGL)=2747.777 | | E(DIHE)=1829.861 E(IMPR)=222.050 E(VDW )=614.055 E(ELEC)=-21147.868 | | E(HARM)=0.000 E(CDIH)=25.987 E(NCS )=0.000 E(NOE )=92.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3507.329 E(kin)=8876.416 temperature=499.728 | | Etotal =-12383.745 grad(E)=36.075 E(BOND)=3318.650 E(ANGL)=2692.297 | | E(DIHE)=1839.186 E(IMPR)=197.540 E(VDW )=583.519 E(ELEC)=-21131.684 | | E(HARM)=0.000 E(CDIH)=23.799 E(NCS )=0.000 E(NOE )=92.949 | | 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)=18.145 E(kin)=56.578 temperature=3.185 | | Etotal =61.585 grad(E)=0.429 E(BOND)=48.695 E(ANGL)=49.439 | | E(DIHE)=12.263 E(IMPR)=10.576 E(VDW )=29.999 E(ELEC)=28.666 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=9.063 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3881.554 E(kin)=8862.855 temperature=498.964 | | Etotal =-12744.408 grad(E)=35.954 E(BOND)=3333.131 E(ANGL)=2656.754 | | E(DIHE)=1855.533 E(IMPR)=182.548 E(VDW )=739.484 E(ELEC)=-21624.961 | | E(HARM)=0.000 E(CDIH)=20.972 E(NCS )=0.000 E(NOE )=92.131 | | 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 950 steps ----------------------- | E(kin)+E(total)=572.137 E(kin)=84.331 temperature=4.748 | | Etotal =541.506 grad(E)=0.620 E(BOND)=71.168 E(ANGL)=99.063 | | E(DIHE)=20.683 E(IMPR)=15.739 E(VDW )=302.969 E(ELEC)=703.097 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=10.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3450.173 E(kin)=9000.382 temperature=506.707 | | Etotal =-12450.554 grad(E)=36.044 E(BOND)=3247.623 E(ANGL)=2664.210 | | E(DIHE)=1830.751 E(IMPR)=194.472 E(VDW )=738.027 E(ELEC)=-21232.704 | | E(HARM)=0.000 E(CDIH)=17.645 E(NCS )=0.000 E(NOE )=89.422 | | 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)=-3449.308 E(kin)=8880.028 temperature=499.931 | | Etotal =-12329.335 grad(E)=36.135 E(BOND)=3334.279 E(ANGL)=2692.289 | | E(DIHE)=1834.279 E(IMPR)=203.495 E(VDW )=692.696 E(ELEC)=-21199.005 | | E(HARM)=0.000 E(CDIH)=21.016 E(NCS )=0.000 E(NOE )=91.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.066 E(kin)=58.829 temperature=3.312 | | Etotal =60.169 grad(E)=0.381 E(BOND)=52.745 E(ANGL)=55.345 | | E(DIHE)=6.886 E(IMPR)=8.680 E(VDW )=76.202 E(ELEC)=68.468 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=8.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3859.941 E(kin)=8863.713 temperature=499.013 | | Etotal =-12723.655 grad(E)=35.963 E(BOND)=3333.188 E(ANGL)=2658.530 | | E(DIHE)=1854.470 E(IMPR)=183.596 E(VDW )=737.145 E(ELEC)=-21603.663 | | E(HARM)=0.000 E(CDIH)=20.974 E(NCS )=0.000 E(NOE )=92.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=565.561 E(kin)=83.326 temperature=4.691 | | Etotal =535.661 grad(E)=0.612 E(BOND)=70.362 E(ANGL)=97.652 | | E(DIHE)=20.742 E(IMPR)=16.122 E(VDW )=295.965 E(ELEC)=691.723 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=10.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3668.479 E(kin)=8886.124 temperature=500.274 | | Etotal =-12554.603 grad(E)=35.918 E(BOND)=3310.385 E(ANGL)=2605.057 | | E(DIHE)=1837.927 E(IMPR)=184.700 E(VDW )=640.783 E(ELEC)=-21238.875 | | E(HARM)=0.000 E(CDIH)=15.726 E(NCS )=0.000 E(NOE )=89.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3632.358 E(kin)=8905.468 temperature=501.363 | | Etotal =-12537.826 grad(E)=35.944 E(BOND)=3294.428 E(ANGL)=2660.635 | | E(DIHE)=1828.982 E(IMPR)=188.602 E(VDW )=613.975 E(ELEC)=-21231.062 | | E(HARM)=0.000 E(CDIH)=21.186 E(NCS )=0.000 E(NOE )=85.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.857 E(kin)=63.826 temperature=3.593 | | Etotal =63.764 grad(E)=0.360 E(BOND)=55.478 E(ANGL)=49.105 | | E(DIHE)=9.700 E(IMPR)=4.441 E(VDW )=51.502 E(ELEC)=53.827 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3849.104 E(kin)=8865.702 temperature=499.124 | | Etotal =-12714.806 grad(E)=35.962 E(BOND)=3331.343 E(ANGL)=2658.631 | | E(DIHE)=1853.256 E(IMPR)=183.834 E(VDW )=731.280 E(ELEC)=-21585.920 | | E(HARM)=0.000 E(CDIH)=20.984 E(NCS )=0.000 E(NOE )=91.787 | | 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 1050 steps ----------------------- | E(kin)+E(total)=554.194 E(kin)=82.979 temperature=4.672 | | Etotal =524.432 grad(E)=0.602 E(BOND)=70.212 E(ANGL)=95.901 | | E(DIHE)=21.064 E(IMPR)=15.800 E(VDW )=290.238 E(ELEC)=679.802 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=10.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3563.455 E(kin)=8992.346 temperature=506.254 | | Etotal =-12555.801 grad(E)=35.438 E(BOND)=3145.214 E(ANGL)=2678.633 | | E(DIHE)=1826.885 E(IMPR)=186.340 E(VDW )=645.588 E(ELEC)=-21156.783 | | E(HARM)=0.000 E(CDIH)=21.624 E(NCS )=0.000 E(NOE )=96.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.273 E(kin)=8870.002 temperature=499.367 | | Etotal =-12456.275 grad(E)=35.947 E(BOND)=3308.445 E(ANGL)=2686.650 | | E(DIHE)=1832.316 E(IMPR)=189.656 E(VDW )=668.011 E(ELEC)=-21251.849 | | E(HARM)=0.000 E(CDIH)=19.168 E(NCS )=0.000 E(NOE )=91.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.725 E(kin)=60.003 temperature=3.378 | | Etotal =69.577 grad(E)=0.338 E(BOND)=60.450 E(ANGL)=42.079 | | E(DIHE)=6.194 E(IMPR)=6.614 E(VDW )=29.968 E(ELEC)=43.993 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=5.979 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3837.157 E(kin)=8865.897 temperature=499.135 | | Etotal =-12703.054 grad(E)=35.961 E(BOND)=3330.302 E(ANGL)=2659.904 | | E(DIHE)=1852.305 E(IMPR)=184.099 E(VDW )=728.404 E(ELEC)=-21570.735 | | E(HARM)=0.000 E(CDIH)=20.902 E(NCS )=0.000 E(NOE )=91.766 | | 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 1100 steps ----------------------- | E(kin)+E(total)=544.308 E(kin)=82.080 temperature=4.621 | | Etotal =515.410 grad(E)=0.593 E(BOND)=69.961 E(ANGL)=94.305 | | E(DIHE)=21.078 E(IMPR)=15.548 E(VDW )=283.943 E(ELEC)=667.873 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=9.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3584.664 E(kin)=8855.509 temperature=498.551 | | Etotal =-12440.173 grad(E)=35.846 E(BOND)=3272.445 E(ANGL)=2644.541 | | E(DIHE)=1850.894 E(IMPR)=179.421 E(VDW )=672.682 E(ELEC)=-21170.248 | | E(HARM)=0.000 E(CDIH)=20.606 E(NCS )=0.000 E(NOE )=89.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3557.528 E(kin)=8881.800 temperature=500.031 | | Etotal =-12439.328 grad(E)=35.914 E(BOND)=3296.930 E(ANGL)=2672.050 | | E(DIHE)=1833.299 E(IMPR)=184.214 E(VDW )=636.063 E(ELEC)=-21170.149 | | E(HARM)=0.000 E(CDIH)=17.564 E(NCS )=0.000 E(NOE )=90.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.579 E(kin)=57.294 temperature=3.226 | | Etotal =58.474 grad(E)=0.331 E(BOND)=55.059 E(ANGL)=45.770 | | E(DIHE)=7.340 E(IMPR)=4.436 E(VDW )=22.550 E(ELEC)=37.471 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=5.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3824.999 E(kin)=8866.589 temperature=499.174 | | Etotal =-12691.588 grad(E)=35.959 E(BOND)=3328.851 E(ANGL)=2660.432 | | E(DIHE)=1851.478 E(IMPR)=184.104 E(VDW )=724.389 E(ELEC)=-21553.318 | | E(HARM)=0.000 E(CDIH)=20.756 E(NCS )=0.000 E(NOE )=91.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=535.399 E(kin)=81.224 temperature=4.573 | | Etotal =507.088 grad(E)=0.584 E(BOND)=69.712 E(ANGL)=92.758 | | E(DIHE)=21.032 E(IMPR)=15.234 E(VDW )=278.379 E(ELEC)=658.328 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=9.816 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3493.654 E(kin)=8895.757 temperature=500.817 | | Etotal =-12389.411 grad(E)=35.650 E(BOND)=3267.489 E(ANGL)=2716.265 | | E(DIHE)=1839.093 E(IMPR)=184.470 E(VDW )=636.536 E(ELEC)=-21153.945 | | E(HARM)=0.000 E(CDIH)=21.651 E(NCS )=0.000 E(NOE )=99.031 | | 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)=-3553.684 E(kin)=8869.879 temperature=499.360 | | Etotal =-12423.563 grad(E)=35.888 E(BOND)=3295.057 E(ANGL)=2658.054 | | E(DIHE)=1841.970 E(IMPR)=188.944 E(VDW )=713.196 E(ELEC)=-21233.105 | | E(HARM)=0.000 E(CDIH)=20.539 E(NCS )=0.000 E(NOE )=91.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.503 E(kin)=44.421 temperature=2.501 | | Etotal =53.023 grad(E)=0.185 E(BOND)=49.624 E(ANGL)=32.439 | | E(DIHE)=5.351 E(IMPR)=3.511 E(VDW )=25.698 E(ELEC)=42.759 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=6.852 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3813.694 E(kin)=8866.726 temperature=499.182 | | Etotal =-12680.420 grad(E)=35.956 E(BOND)=3327.443 E(ANGL)=2660.333 | | E(DIHE)=1851.082 E(IMPR)=184.305 E(VDW )=723.923 E(ELEC)=-21539.976 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=91.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=526.951 E(kin)=80.032 temperature=4.506 | | Etotal =499.410 grad(E)=0.573 E(BOND)=69.322 E(ANGL)=91.047 | | E(DIHE)=20.705 E(IMPR)=14.962 E(VDW )=272.578 E(ELEC)=647.694 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=9.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3563.029 E(kin)=8901.282 temperature=501.128 | | Etotal =-12464.311 grad(E)=35.797 E(BOND)=3342.190 E(ANGL)=2643.253 | | E(DIHE)=1829.026 E(IMPR)=201.913 E(VDW )=637.009 E(ELEC)=-21213.066 | | E(HARM)=0.000 E(CDIH)=23.996 E(NCS )=0.000 E(NOE )=71.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3480.491 E(kin)=8891.224 temperature=500.561 | | Etotal =-12371.715 grad(E)=35.960 E(BOND)=3310.562 E(ANGL)=2684.153 | | E(DIHE)=1823.090 E(IMPR)=184.104 E(VDW )=618.980 E(ELEC)=-21101.741 | | E(HARM)=0.000 E(CDIH)=24.853 E(NCS )=0.000 E(NOE )=84.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.946 E(kin)=39.510 temperature=2.224 | | Etotal =55.051 grad(E)=0.122 E(BOND)=43.096 E(ANGL)=38.708 | | E(DIHE)=11.643 E(IMPR)=11.949 E(VDW )=14.936 E(ELEC)=55.675 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=10.074 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3800.366 E(kin)=8867.706 temperature=499.237 | | Etotal =-12668.072 grad(E)=35.957 E(BOND)=3326.768 E(ANGL)=2661.286 | | E(DIHE)=1849.962 E(IMPR)=184.297 E(VDW )=719.725 E(ELEC)=-21522.447 | | E(HARM)=0.000 E(CDIH)=20.912 E(NCS )=0.000 E(NOE )=91.425 | | 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 1250 steps ----------------------- | E(kin)+E(total)=520.451 E(kin)=78.958 temperature=4.445 | | Etotal =493.168 grad(E)=0.562 E(BOND)=68.546 E(ANGL)=89.664 | | E(DIHE)=21.144 E(IMPR)=14.853 E(VDW )=267.878 E(ELEC)=640.489 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=9.834 | | 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 749012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3465.152 E(kin)=8918.779 temperature=502.113 | | Etotal =-12383.931 grad(E)=35.602 E(BOND)=3326.787 E(ANGL)=2605.426 | | E(DIHE)=1834.479 E(IMPR)=188.026 E(VDW )=607.776 E(ELEC)=-21045.356 | | E(HARM)=0.000 E(CDIH)=14.511 E(NCS )=0.000 E(NOE )=84.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3499.080 E(kin)=8869.058 temperature=499.313 | | Etotal =-12368.139 grad(E)=35.926 E(BOND)=3291.655 E(ANGL)=2654.935 | | E(DIHE)=1838.986 E(IMPR)=196.831 E(VDW )=644.847 E(ELEC)=-21100.579 | | E(HARM)=0.000 E(CDIH)=23.256 E(NCS )=0.000 E(NOE )=81.931 | | 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)=37.382 E(kin)=43.880 temperature=2.470 | | Etotal =50.208 grad(E)=0.192 E(BOND)=35.758 E(ANGL)=34.669 | | E(DIHE)=6.299 E(IMPR)=9.348 E(VDW )=24.477 E(ELEC)=64.373 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=7.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3788.778 E(kin)=8867.758 temperature=499.240 | | Etotal =-12656.536 grad(E)=35.955 E(BOND)=3325.417 E(ANGL)=2661.042 | | E(DIHE)=1849.540 E(IMPR)=184.779 E(VDW )=716.845 E(ELEC)=-21506.221 | | E(HARM)=0.000 E(CDIH)=21.002 E(NCS )=0.000 E(NOE )=91.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=513.675 E(kin)=77.902 temperature=4.386 | | Etotal =487.118 grad(E)=0.552 E(BOND)=67.916 E(ANGL)=88.194 | | E(DIHE)=20.877 E(IMPR)=14.876 E(VDW )=263.114 E(ELEC)=633.395 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=9.919 | | 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 749197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3509.499 E(kin)=8868.307 temperature=499.271 | | Etotal =-12377.807 grad(E)=35.630 E(BOND)=3343.530 E(ANGL)=2626.231 | | E(DIHE)=1806.289 E(IMPR)=192.232 E(VDW )=666.797 E(ELEC)=-21127.996 | | E(HARM)=0.000 E(CDIH)=27.566 E(NCS )=0.000 E(NOE )=87.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3505.471 E(kin)=8884.963 temperature=500.209 | | Etotal =-12390.434 grad(E)=35.950 E(BOND)=3296.652 E(ANGL)=2648.786 | | E(DIHE)=1831.819 E(IMPR)=188.641 E(VDW )=625.123 E(ELEC)=-21089.912 | | E(HARM)=0.000 E(CDIH)=23.431 E(NCS )=0.000 E(NOE )=85.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.947 E(kin)=53.750 temperature=3.026 | | Etotal =65.347 grad(E)=0.220 E(BOND)=46.438 E(ANGL)=37.938 | | E(DIHE)=13.669 E(IMPR)=4.439 E(VDW )=22.067 E(ELEC)=43.571 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=8.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3778.286 E(kin)=8868.395 temperature=499.276 | | Etotal =-12646.680 grad(E)=35.955 E(BOND)=3324.352 E(ANGL)=2660.588 | | E(DIHE)=1848.884 E(IMPR)=184.922 E(VDW )=713.448 E(ELEC)=-21490.802 | | E(HARM)=0.000 E(CDIH)=21.092 E(NCS )=0.000 E(NOE )=90.836 | | 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 1350 steps ----------------------- | E(kin)+E(total)=506.978 E(kin)=77.211 temperature=4.347 | | Etotal =480.811 grad(E)=0.544 E(BOND)=67.462 E(ANGL)=86.884 | | E(DIHE)=20.924 E(IMPR)=14.641 E(VDW )=258.811 E(ELEC)=626.564 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=9.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3486.317 E(kin)=8859.750 temperature=498.789 | | Etotal =-12346.067 grad(E)=36.182 E(BOND)=3298.830 E(ANGL)=2669.188 | | E(DIHE)=1822.421 E(IMPR)=197.265 E(VDW )=490.641 E(ELEC)=-20934.806 | | E(HARM)=0.000 E(CDIH)=22.662 E(NCS )=0.000 E(NOE )=87.732 | | 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)=-3499.726 E(kin)=8880.035 temperature=499.931 | | Etotal =-12379.761 grad(E)=35.958 E(BOND)=3300.539 E(ANGL)=2644.903 | | E(DIHE)=1819.266 E(IMPR)=187.011 E(VDW )=571.827 E(ELEC)=-21017.546 | | E(HARM)=0.000 E(CDIH)=20.594 E(NCS )=0.000 E(NOE )=93.644 | | 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)=34.018 E(kin)=54.474 temperature=3.067 | | Etotal =63.341 grad(E)=0.325 E(BOND)=42.025 E(ANGL)=43.368 | | E(DIHE)=7.539 E(IMPR)=6.089 E(VDW )=72.961 E(ELEC)=87.968 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=9.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3768.337 E(kin)=8868.811 temperature=499.299 | | Etotal =-12637.148 grad(E)=35.955 E(BOND)=3323.501 E(ANGL)=2660.028 | | E(DIHE)=1847.826 E(IMPR)=184.997 E(VDW )=708.390 E(ELEC)=-21473.900 | | E(HARM)=0.000 E(CDIH)=21.074 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 1400 steps ----------------------- | E(kin)+E(total)=500.560 E(kin)=76.546 temperature=4.309 | | Etotal =474.889 grad(E)=0.538 E(BOND)=66.867 E(ANGL)=85.760 | | E(DIHE)=21.317 E(IMPR)=14.429 E(VDW )=255.874 E(ELEC)=621.732 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=9.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3230.997 E(kin)=8868.278 temperature=499.270 | | Etotal =-12099.275 grad(E)=36.571 E(BOND)=3354.549 E(ANGL)=2674.858 | | E(DIHE)=1828.553 E(IMPR)=179.289 E(VDW )=576.929 E(ELEC)=-20846.343 | | E(HARM)=0.000 E(CDIH)=26.197 E(NCS )=0.000 E(NOE )=106.692 | | 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)=-3368.404 E(kin)=8850.609 temperature=498.275 | | Etotal =-12219.013 grad(E)=36.100 E(BOND)=3304.048 E(ANGL)=2638.917 | | E(DIHE)=1841.684 E(IMPR)=185.355 E(VDW )=542.116 E(ELEC)=-20837.348 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=85.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.135 E(kin)=34.315 temperature=1.932 | | Etotal =98.579 grad(E)=0.205 E(BOND)=42.170 E(ANGL)=52.097 | | E(DIHE)=15.959 E(IMPR)=6.036 E(VDW )=20.819 E(ELEC)=75.589 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=8.443 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3754.546 E(kin)=8868.183 temperature=499.264 | | Etotal =-12622.729 grad(E)=35.960 E(BOND)=3322.830 E(ANGL)=2659.300 | | E(DIHE)=1847.614 E(IMPR)=185.009 E(VDW )=702.656 E(ELEC)=-21451.950 | | E(HARM)=0.000 E(CDIH)=21.068 E(NCS )=0.000 E(NOE )=90.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=497.526 E(kin)=75.557 temperature=4.254 | | Etotal =473.180 grad(E)=0.530 E(BOND)=66.264 E(ANGL)=84.910 | | E(DIHE)=21.185 E(IMPR)=14.222 E(VDW )=253.277 E(ELEC)=622.020 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=9.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3497.517 E(kin)=8861.685 temperature=498.898 | | Etotal =-12359.203 grad(E)=35.965 E(BOND)=3296.884 E(ANGL)=2676.071 | | E(DIHE)=1806.158 E(IMPR)=189.081 E(VDW )=574.684 E(ELEC)=-21021.085 | | E(HARM)=0.000 E(CDIH)=17.106 E(NCS )=0.000 E(NOE )=101.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3374.733 E(kin)=8913.211 temperature=501.799 | | Etotal =-12287.944 grad(E)=36.116 E(BOND)=3315.047 E(ANGL)=2644.602 | | E(DIHE)=1814.459 E(IMPR)=186.057 E(VDW )=584.685 E(ELEC)=-20955.758 | | E(HARM)=0.000 E(CDIH)=23.312 E(NCS )=0.000 E(NOE )=99.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.896 E(kin)=43.277 temperature=2.436 | | Etotal =87.169 grad(E)=0.169 E(BOND)=44.249 E(ANGL)=53.163 | | E(DIHE)=7.361 E(IMPR)=3.997 E(VDW )=49.259 E(ELEC)=62.568 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=7.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3741.886 E(kin)=8869.684 temperature=499.349 | | Etotal =-12611.570 grad(E)=35.965 E(BOND)=3322.571 E(ANGL)=2658.810 | | E(DIHE)=1846.509 E(IMPR)=185.044 E(VDW )=698.724 E(ELEC)=-21435.410 | | E(HARM)=0.000 E(CDIH)=21.142 E(NCS )=0.000 E(NOE )=91.040 | | 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 1500 steps ----------------------- | E(kin)+E(total)=494.135 E(kin)=75.142 temperature=4.230 | | Etotal =469.362 grad(E)=0.523 E(BOND)=65.664 E(ANGL)=84.086 | | E(DIHE)=21.704 E(IMPR)=14.003 E(VDW )=250.081 E(ELEC)=618.123 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=9.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3519.289 E(kin)=8907.486 temperature=501.477 | | Etotal =-12426.775 grad(E)=35.944 E(BOND)=3347.864 E(ANGL)=2575.819 | | E(DIHE)=1827.191 E(IMPR)=184.364 E(VDW )=654.414 E(ELEC)=-21133.528 | | E(HARM)=0.000 E(CDIH)=19.985 E(NCS )=0.000 E(NOE )=97.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3444.322 E(kin)=8885.908 temperature=500.262 | | Etotal =-12330.230 grad(E)=36.007 E(BOND)=3291.725 E(ANGL)=2638.254 | | E(DIHE)=1813.582 E(IMPR)=187.088 E(VDW )=650.087 E(ELEC)=-21029.112 | | E(HARM)=0.000 E(CDIH)=22.368 E(NCS )=0.000 E(NOE )=95.777 | | 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)=34.868 E(kin)=44.218 temperature=2.489 | | Etotal =57.875 grad(E)=0.153 E(BOND)=55.718 E(ANGL)=52.694 | | E(DIHE)=9.577 E(IMPR)=7.594 E(VDW )=25.035 E(ELEC)=57.933 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=7.535 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3732.287 E(kin)=8870.207 temperature=499.378 | | Etotal =-12602.494 grad(E)=35.967 E(BOND)=3321.576 E(ANGL)=2658.147 | | E(DIHE)=1845.447 E(IMPR)=185.110 E(VDW )=697.155 E(ELEC)=-21422.304 | | E(HARM)=0.000 E(CDIH)=21.182 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 1550 steps ----------------------- | E(kin)+E(total)=488.975 E(kin)=74.401 temperature=4.189 | | Etotal =464.514 grad(E)=0.515 E(BOND)=65.594 E(ANGL)=83.338 | | E(DIHE)=22.196 E(IMPR)=13.848 E(VDW )=246.205 E(ELEC)=612.383 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=9.953 | | 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 750302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3332.201 E(kin)=8879.750 temperature=499.915 | | Etotal =-12211.951 grad(E)=36.087 E(BOND)=3381.514 E(ANGL)=2654.646 | | E(DIHE)=1821.544 E(IMPR)=201.835 E(VDW )=619.287 E(ELEC)=-21012.216 | | E(HARM)=0.000 E(CDIH)=23.149 E(NCS )=0.000 E(NOE )=98.289 | | 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)=-3419.395 E(kin)=8857.485 temperature=498.662 | | Etotal =-12276.881 grad(E)=35.964 E(BOND)=3299.948 E(ANGL)=2642.515 | | E(DIHE)=1836.919 E(IMPR)=195.930 E(VDW )=610.658 E(ELEC)=-20976.859 | | E(HARM)=0.000 E(CDIH)=23.554 E(NCS )=0.000 E(NOE )=90.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.720 E(kin)=43.056 temperature=2.424 | | Etotal =74.186 grad(E)=0.190 E(BOND)=41.480 E(ANGL)=46.311 | | E(DIHE)=10.409 E(IMPR)=4.415 E(VDW )=30.655 E(ELEC)=55.834 | | E(HARM)=0.000 E(CDIH)=5.405 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 1600 steps ----------------------------- | E(kin)+E(total)=-3722.509 E(kin)=8869.810 temperature=499.356 | | Etotal =-12592.319 grad(E)=35.967 E(BOND)=3320.900 E(ANGL)=2657.658 | | E(DIHE)=1845.181 E(IMPR)=185.448 E(VDW )=694.452 E(ELEC)=-21408.384 | | E(HARM)=0.000 E(CDIH)=21.256 E(NCS )=0.000 E(NOE )=91.170 | | 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 1600 steps ----------------------- | E(kin)+E(total)=484.496 E(kin)=73.657 temperature=4.147 | | Etotal =460.882 grad(E)=0.508 E(BOND)=65.085 E(ANGL)=82.478 | | E(DIHE)=21.974 E(IMPR)=13.781 E(VDW )=242.855 E(ELEC)=607.781 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=9.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3387.852 E(kin)=8835.066 temperature=497.400 | | Etotal =-12222.918 grad(E)=35.941 E(BOND)=3362.863 E(ANGL)=2604.385 | | E(DIHE)=1840.468 E(IMPR)=195.484 E(VDW )=601.944 E(ELEC)=-20936.116 | | E(HARM)=0.000 E(CDIH)=27.853 E(NCS )=0.000 E(NOE )=80.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3399.390 E(kin)=8886.208 temperature=500.279 | | Etotal =-12285.598 grad(E)=35.969 E(BOND)=3282.245 E(ANGL)=2644.253 | | E(DIHE)=1837.423 E(IMPR)=185.494 E(VDW )=567.132 E(ELEC)=-20913.736 | | E(HARM)=0.000 E(CDIH)=23.253 E(NCS )=0.000 E(NOE )=88.338 | | 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)=28.947 E(kin)=54.101 temperature=3.046 | | Etotal =56.182 grad(E)=0.290 E(BOND)=53.185 E(ANGL)=40.028 | | E(DIHE)=11.542 E(IMPR)=9.220 E(VDW )=27.788 E(ELEC)=37.879 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=8.438 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3712.718 E(kin)=8870.307 temperature=499.384 | | Etotal =-12583.024 grad(E)=35.967 E(BOND)=3319.729 E(ANGL)=2657.252 | | E(DIHE)=1844.945 E(IMPR)=185.450 E(VDW )=690.594 E(ELEC)=-21393.395 | | E(HARM)=0.000 E(CDIH)=21.317 E(NCS )=0.000 E(NOE )=91.084 | | 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 1650 steps ----------------------- | E(kin)+E(total)=480.330 E(kin)=73.195 temperature=4.121 | | Etotal =456.985 grad(E)=0.503 E(BOND)=65.095 E(ANGL)=81.549 | | E(DIHE)=21.772 E(IMPR)=13.665 E(VDW )=240.190 E(ELEC)=604.514 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=9.865 | | 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 751643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3343.803 E(kin)=8898.216 temperature=500.955 | | Etotal =-12242.019 grad(E)=35.871 E(BOND)=3313.919 E(ANGL)=2626.646 | | E(DIHE)=1835.992 E(IMPR)=179.524 E(VDW )=558.062 E(ELEC)=-20864.094 | | E(HARM)=0.000 E(CDIH)=19.484 E(NCS )=0.000 E(NOE )=88.448 | | 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)=-3389.244 E(kin)=8877.812 temperature=499.806 | | Etotal =-12267.056 grad(E)=35.967 E(BOND)=3279.748 E(ANGL)=2637.469 | | E(DIHE)=1836.629 E(IMPR)=192.461 E(VDW )=592.676 E(ELEC)=-20917.755 | | E(HARM)=0.000 E(CDIH)=24.865 E(NCS )=0.000 E(NOE )=86.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.715 E(kin)=48.717 temperature=2.743 | | Etotal =55.947 grad(E)=0.259 E(BOND)=36.610 E(ANGL)=43.810 | | E(DIHE)=6.328 E(IMPR)=7.551 E(VDW )=62.005 E(ELEC)=87.440 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=10.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3703.204 E(kin)=8870.527 temperature=499.396 | | Etotal =-12573.731 grad(E)=35.967 E(BOND)=3318.553 E(ANGL)=2656.670 | | E(DIHE)=1844.701 E(IMPR)=185.656 E(VDW )=687.714 E(ELEC)=-21379.405 | | E(HARM)=0.000 E(CDIH)=21.421 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)=476.382 E(kin)=72.604 temperature=4.087 | | Etotal =453.470 grad(E)=0.498 E(BOND)=64.790 E(ANGL)=80.761 | | E(DIHE)=21.523 E(IMPR)=13.577 E(VDW )=237.447 E(ELEC)=601.142 | | E(HARM)=0.000 E(CDIH)=5.895 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 751988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3470.858 E(kin)=9014.525 temperature=507.503 | | Etotal =-12485.383 grad(E)=35.767 E(BOND)=3267.976 E(ANGL)=2573.283 | | E(DIHE)=1838.021 E(IMPR)=190.733 E(VDW )=571.139 E(ELEC)=-21035.753 | | E(HARM)=0.000 E(CDIH)=17.928 E(NCS )=0.000 E(NOE )=91.290 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3397.778 E(kin)=8900.181 temperature=501.066 | | Etotal =-12297.959 grad(E)=35.993 E(BOND)=3281.512 E(ANGL)=2618.319 | | E(DIHE)=1831.316 E(IMPR)=184.706 E(VDW )=557.279 E(ELEC)=-20889.635 | | E(HARM)=0.000 E(CDIH)=24.306 E(NCS )=0.000 E(NOE )=94.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.276 E(kin)=54.958 temperature=3.094 | | Etotal =67.726 grad(E)=0.204 E(BOND)=54.375 E(ANGL)=34.665 | | E(DIHE)=9.622 E(IMPR)=6.028 E(VDW )=12.141 E(ELEC)=65.486 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=8.523 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3694.477 E(kin)=8871.375 temperature=499.444 | | Etotal =-12565.852 grad(E)=35.968 E(BOND)=3317.495 E(ANGL)=2655.574 | | E(DIHE)=1844.318 E(IMPR)=185.629 E(VDW )=683.987 E(ELEC)=-21365.412 | | E(HARM)=0.000 E(CDIH)=21.503 E(NCS )=0.000 E(NOE )=91.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=472.317 E(kin)=72.329 temperature=4.072 | | Etotal =449.446 grad(E)=0.492 E(BOND)=64.810 E(ANGL)=80.069 | | E(DIHE)=21.392 E(IMPR)=13.421 E(VDW )=235.046 E(ELEC)=598.187 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=9.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3527.100 E(kin)=8873.848 temperature=499.583 | | Etotal =-12400.948 grad(E)=35.929 E(BOND)=3245.588 E(ANGL)=2606.307 | | E(DIHE)=1841.844 E(IMPR)=181.018 E(VDW )=563.247 E(ELEC)=-20945.735 | | E(HARM)=0.000 E(CDIH)=13.943 E(NCS )=0.000 E(NOE )=92.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3575.577 E(kin)=8885.327 temperature=500.229 | | Etotal =-12460.904 grad(E)=35.790 E(BOND)=3265.418 E(ANGL)=2591.820 | | E(DIHE)=1842.992 E(IMPR)=184.988 E(VDW )=642.683 E(ELEC)=-21099.693 | | E(HARM)=0.000 E(CDIH)=22.636 E(NCS )=0.000 E(NOE )=88.253 | | 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)=40.469 E(kin)=51.274 temperature=2.887 | | Etotal =54.815 grad(E)=0.105 E(BOND)=31.571 E(ANGL)=50.027 | | E(DIHE)=12.535 E(IMPR)=5.460 E(VDW )=32.998 E(ELEC)=88.032 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=11.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3691.174 E(kin)=8871.762 temperature=499.466 | | Etotal =-12562.937 grad(E)=35.963 E(BOND)=3316.048 E(ANGL)=2653.803 | | E(DIHE)=1844.282 E(IMPR)=185.611 E(VDW )=682.840 E(ELEC)=-21358.031 | | E(HARM)=0.000 E(CDIH)=21.535 E(NCS )=0.000 E(NOE )=90.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=466.169 E(kin)=71.864 temperature=4.046 | | Etotal =443.589 grad(E)=0.486 E(BOND)=64.688 E(ANGL)=80.077 | | E(DIHE)=21.197 E(IMPR)=13.265 E(VDW )=231.923 E(ELEC)=591.616 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=9.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3542.520 E(kin)=8838.918 temperature=497.617 | | Etotal =-12381.438 grad(E)=35.701 E(BOND)=3286.480 E(ANGL)=2591.721 | | E(DIHE)=1844.148 E(IMPR)=190.056 E(VDW )=683.400 E(ELEC)=-21100.096 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=103.438 | | 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)=-3534.433 E(kin)=8881.806 temperature=500.031 | | Etotal =-12416.240 grad(E)=35.794 E(BOND)=3253.828 E(ANGL)=2608.761 | | E(DIHE)=1846.131 E(IMPR)=178.768 E(VDW )=599.067 E(ELEC)=-21013.664 | | E(HARM)=0.000 E(CDIH)=21.088 E(NCS )=0.000 E(NOE )=89.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.967 E(kin)=52.208 temperature=2.939 | | Etotal =53.121 grad(E)=0.143 E(BOND)=36.733 E(ANGL)=41.212 | | E(DIHE)=7.210 E(IMPR)=6.078 E(VDW )=34.637 E(ELEC)=53.634 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=7.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3686.938 E(kin)=8872.034 temperature=499.481 | | Etotal =-12558.972 grad(E)=35.958 E(BOND)=3314.366 E(ANGL)=2652.586 | | E(DIHE)=1844.332 E(IMPR)=185.426 E(VDW )=680.576 E(ELEC)=-21348.723 | | E(HARM)=0.000 E(CDIH)=21.523 E(NCS )=0.000 E(NOE )=90.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=460.550 E(kin)=71.422 temperature=4.021 | | Etotal =438.287 grad(E)=0.481 E(BOND)=64.883 E(ANGL)=79.613 | | E(DIHE)=20.945 E(IMPR)=13.170 E(VDW )=229.241 E(ELEC)=586.299 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=9.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3519.027 E(kin)=8891.715 temperature=500.589 | | Etotal =-12410.742 grad(E)=35.382 E(BOND)=3318.432 E(ANGL)=2545.564 | | E(DIHE)=1824.115 E(IMPR)=199.008 E(VDW )=588.349 E(ELEC)=-21021.820 | | E(HARM)=0.000 E(CDIH)=25.397 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)=-3512.608 E(kin)=8878.580 temperature=499.849 | | Etotal =-12391.188 grad(E)=35.788 E(BOND)=3267.406 E(ANGL)=2625.106 | | E(DIHE)=1830.932 E(IMPR)=189.200 E(VDW )=632.741 E(ELEC)=-21056.709 | | E(HARM)=0.000 E(CDIH)=21.320 E(NCS )=0.000 E(NOE )=98.815 | | 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)=24.883 E(kin)=51.486 temperature=2.899 | | Etotal =54.333 grad(E)=0.254 E(BOND)=52.198 E(ANGL)=40.553 | | E(DIHE)=10.948 E(IMPR)=11.338 E(VDW )=42.172 E(ELEC)=34.246 | | E(HARM)=0.000 E(CDIH)=7.167 E(NCS )=0.000 E(NOE )=11.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3682.351 E(kin)=8872.206 temperature=499.491 | | Etotal =-12554.557 grad(E)=35.954 E(BOND)=3313.131 E(ANGL)=2651.863 | | E(DIHE)=1843.979 E(IMPR)=185.525 E(VDW )=679.317 E(ELEC)=-21341.039 | | E(HARM)=0.000 E(CDIH)=21.517 E(NCS )=0.000 E(NOE )=91.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=455.323 E(kin)=70.977 temperature=3.996 | | Etotal =433.404 grad(E)=0.477 E(BOND)=65.017 E(ANGL)=78.956 | | E(DIHE)=20.854 E(IMPR)=13.139 E(VDW )=226.438 E(ELEC)=580.445 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=10.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3418.335 E(kin)=8978.835 temperature=505.494 | | Etotal =-12397.170 grad(E)=35.407 E(BOND)=3246.400 E(ANGL)=2565.935 | | E(DIHE)=1826.712 E(IMPR)=205.441 E(VDW )=543.691 E(ELEC)=-20910.185 | | E(HARM)=0.000 E(CDIH)=21.727 E(NCS )=0.000 E(NOE )=103.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3477.723 E(kin)=8871.965 temperature=499.477 | | Etotal =-12349.689 grad(E)=35.767 E(BOND)=3258.159 E(ANGL)=2610.539 | | E(DIHE)=1823.024 E(IMPR)=202.310 E(VDW )=582.729 E(ELEC)=-20934.586 | | E(HARM)=0.000 E(CDIH)=20.365 E(NCS )=0.000 E(NOE )=87.771 | | 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)=51.402 E(kin)=67.366 temperature=3.793 | | Etotal =82.201 grad(E)=0.292 E(BOND)=62.002 E(ANGL)=43.799 | | E(DIHE)=7.607 E(IMPR)=6.177 E(VDW )=16.895 E(ELEC)=49.858 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=9.125 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3677.104 E(kin)=8872.200 temperature=499.490 | | Etotal =-12549.304 grad(E)=35.949 E(BOND)=3311.721 E(ANGL)=2650.803 | | E(DIHE)=1843.442 E(IMPR)=185.956 E(VDW )=676.840 E(ELEC)=-21330.617 | | E(HARM)=0.000 E(CDIH)=21.488 E(NCS )=0.000 E(NOE )=91.064 | | 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 1950 steps ----------------------- | E(kin)+E(total)=450.685 E(kin)=70.887 temperature=3.991 | | Etotal =429.237 grad(E)=0.474 E(BOND)=65.520 E(ANGL)=78.524 | | E(DIHE)=20.885 E(IMPR)=13.274 E(VDW )=224.053 E(ELEC)=576.601 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=10.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3456.113 E(kin)=8897.195 temperature=500.897 | | Etotal =-12353.308 grad(E)=35.949 E(BOND)=3253.096 E(ANGL)=2649.461 | | E(DIHE)=1820.475 E(IMPR)=205.956 E(VDW )=600.148 E(ELEC)=-21008.262 | | E(HARM)=0.000 E(CDIH)=20.115 E(NCS )=0.000 E(NOE )=105.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3458.520 E(kin)=8885.131 temperature=500.218 | | Etotal =-12343.651 grad(E)=35.752 E(BOND)=3252.870 E(ANGL)=2624.978 | | E(DIHE)=1824.353 E(IMPR)=202.767 E(VDW )=552.127 E(ELEC)=-20908.201 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=88.544 | | 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)=16.219 E(kin)=57.265 temperature=3.224 | | Etotal =56.225 grad(E)=0.256 E(BOND)=56.515 E(ANGL)=36.602 | | E(DIHE)=8.135 E(IMPR)=3.200 E(VDW )=33.666 E(ELEC)=53.665 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=10.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3671.639 E(kin)=8872.523 temperature=499.508 | | Etotal =-12544.162 grad(E)=35.944 E(BOND)=3310.250 E(ANGL)=2650.158 | | E(DIHE)=1842.964 E(IMPR)=186.376 E(VDW )=673.722 E(ELEC)=-21320.057 | | E(HARM)=0.000 E(CDIH)=21.423 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 2000 steps ----------------------- | E(kin)+E(total)=446.330 E(kin)=70.607 temperature=3.975 | | Etotal =425.145 grad(E)=0.471 E(BOND)=65.953 E(ANGL)=77.857 | | E(DIHE)=20.877 E(IMPR)=13.377 E(VDW )=222.153 E(ELEC)=573.217 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=10.033 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : -0.00087 0.04031 0.04238 ang. mom. [amu A/ps] : 80163.61637-101773.80610 -12994.49126 kin. ener. [Kcal/mol] : 1.21830 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/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 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 755655 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)=-844.683 E(kin)=8693.223 temperature=489.414 | | Etotal =-9537.906 grad(E)=45.654 E(BOND)=4707.543 E(ANGL)=2714.384 | | E(DIHE)=3034.125 E(IMPR)=288.339 E(VDW )=600.148 E(ELEC)=-21008.262 | | E(HARM)=0.000 E(CDIH)=20.115 E(NCS )=0.000 E(NOE )=105.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2177.149 E(kin)=8956.953 temperature=504.262 | | Etotal =-11134.102 grad(E)=39.680 E(BOND)=3414.761 E(ANGL)=2555.942 | | E(DIHE)=2896.411 E(IMPR)=239.311 E(VDW )=619.642 E(ELEC)=-20986.901 | | E(HARM)=0.000 E(CDIH)=25.205 E(NCS )=0.000 E(NOE )=101.526 | | 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)=-1887.494 E(kin)=9040.220 temperature=508.950 | | Etotal =-10927.714 grad(E)=39.932 E(BOND)=3494.699 E(ANGL)=2566.254 | | E(DIHE)=2931.258 E(IMPR)=246.463 E(VDW )=609.740 E(ELEC)=-20900.070 | | E(HARM)=0.000 E(CDIH)=23.952 E(NCS )=0.000 E(NOE )=99.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=306.090 E(kin)=265.334 temperature=14.938 | | Etotal =220.953 grad(E)=1.301 E(BOND)=157.819 E(ANGL)=79.894 | | E(DIHE)=32.648 E(IMPR)=13.390 E(VDW )=25.125 E(ELEC)=58.350 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=7.878 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2243.604 E(kin)=8965.193 temperature=504.726 | | Etotal =-11208.797 grad(E)=39.282 E(BOND)=3428.051 E(ANGL)=2413.501 | | E(DIHE)=2923.800 E(IMPR)=250.034 E(VDW )=601.466 E(ELEC)=-20951.848 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=110.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.636 E(kin)=8888.978 temperature=500.435 | | Etotal =-11130.615 grad(E)=39.548 E(BOND)=3419.190 E(ANGL)=2513.015 | | E(DIHE)=2908.765 E(IMPR)=243.082 E(VDW )=635.862 E(ELEC)=-20974.255 | | E(HARM)=0.000 E(CDIH)=22.113 E(NCS )=0.000 E(NOE )=101.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.240 E(kin)=91.774 temperature=5.167 | | Etotal =92.733 grad(E)=0.477 E(BOND)=62.689 E(ANGL)=60.832 | | E(DIHE)=13.888 E(IMPR)=5.707 E(VDW )=30.705 E(ELEC)=33.356 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=8.227 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2064.565 E(kin)=8964.599 temperature=504.692 | | Etotal =-11029.164 grad(E)=39.740 E(BOND)=3456.945 E(ANGL)=2539.635 | | E(DIHE)=2920.011 E(IMPR)=244.773 E(VDW )=622.801 E(ELEC)=-20937.162 | | E(HARM)=0.000 E(CDIH)=23.033 E(NCS )=0.000 E(NOE )=100.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=280.354 E(kin)=212.440 temperature=11.960 | | Etotal =197.489 grad(E)=0.998 E(BOND)=125.872 E(ANGL)=75.831 | | E(DIHE)=27.493 E(IMPR)=10.430 E(VDW )=30.945 E(ELEC)=60.287 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=8.096 | | 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 757868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2287.076 E(kin)=9025.627 temperature=508.128 | | Etotal =-11312.703 grad(E)=38.690 E(BOND)=3346.696 E(ANGL)=2510.579 | | E(DIHE)=2917.858 E(IMPR)=236.294 E(VDW )=679.212 E(ELEC)=-21118.104 | | E(HARM)=0.000 E(CDIH)=18.488 E(NCS )=0.000 E(NOE )=96.274 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2250.162 E(kin)=8887.743 temperature=500.365 | | Etotal =-11137.906 grad(E)=39.417 E(BOND)=3396.153 E(ANGL)=2545.535 | | E(DIHE)=2901.173 E(IMPR)=228.508 E(VDW )=619.286 E(ELEC)=-20956.391 | | E(HARM)=0.000 E(CDIH)=22.544 E(NCS )=0.000 E(NOE )=105.287 | | 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)=17.912 E(kin)=86.544 temperature=4.872 | | Etotal =90.633 grad(E)=0.500 E(BOND)=68.532 E(ANGL)=63.615 | | E(DIHE)=14.147 E(IMPR)=13.171 E(VDW )=35.964 E(ELEC)=67.472 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=12.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2126.431 E(kin)=8938.981 temperature=503.250 | | Etotal =-11065.412 grad(E)=39.632 E(BOND)=3436.681 E(ANGL)=2541.602 | | E(DIHE)=2913.732 E(IMPR)=239.351 E(VDW )=621.629 E(ELEC)=-20943.572 | | E(HARM)=0.000 E(CDIH)=22.870 E(NCS )=0.000 E(NOE )=102.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=245.277 E(kin)=184.110 temperature=10.365 | | Etotal =177.108 grad(E)=0.878 E(BOND)=113.795 E(ANGL)=72.044 | | E(DIHE)=25.485 E(IMPR)=13.753 E(VDW )=32.746 E(ELEC)=63.425 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=9.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2306.927 E(kin)=8988.011 temperature=506.010 | | Etotal =-11294.937 grad(E)=38.687 E(BOND)=3329.986 E(ANGL)=2568.687 | | E(DIHE)=2897.430 E(IMPR)=236.353 E(VDW )=611.052 E(ELEC)=-21054.805 | | E(HARM)=0.000 E(CDIH)=14.309 E(NCS )=0.000 E(NOE )=102.050 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2297.133 E(kin)=8882.590 temperature=500.075 | | Etotal =-11179.723 grad(E)=39.251 E(BOND)=3378.377 E(ANGL)=2542.942 | | E(DIHE)=2914.878 E(IMPR)=240.508 E(VDW )=634.261 E(ELEC)=-21004.889 | | E(HARM)=0.000 E(CDIH)=21.498 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 50 steps ----------------------- | E(kin)+E(total)=25.093 E(kin)=58.143 temperature=3.273 | | Etotal =61.127 grad(E)=0.282 E(BOND)=55.543 E(ANGL)=47.133 | | E(DIHE)=12.460 E(IMPR)=5.774 E(VDW )=30.442 E(ELEC)=39.654 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=11.506 | | 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)=-2169.106 E(kin)=8924.883 temperature=502.456 | | Etotal =-11093.989 grad(E)=39.537 E(BOND)=3422.105 E(ANGL)=2541.937 | | E(DIHE)=2914.018 E(IMPR)=239.640 E(VDW )=624.787 E(ELEC)=-20958.901 | | E(HARM)=0.000 E(CDIH)=22.527 E(NCS )=0.000 E(NOE )=99.898 | | 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 200 steps ----------------------- | E(kin)+E(total)=225.259 E(kin)=163.902 temperature=9.227 | | Etotal =164.041 grad(E)=0.791 E(BOND)=105.454 E(ANGL)=66.697 | | E(DIHE)=22.938 E(IMPR)=12.265 E(VDW )=32.647 E(ELEC)=64.149 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=11.158 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.05366 -0.01490 -0.00986 ang. mom. [amu A/ps] : -49703.80535 35665.67928-290547.43504 kin. ener. [Kcal/mol] : 1.13892 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2778.825 E(kin)=8419.624 temperature=474.011 | | Etotal =-11198.449 grad(E)=38.043 E(BOND)=3261.997 E(ANGL)=2638.624 | | E(DIHE)=2897.430 E(IMPR)=330.894 E(VDW )=611.052 E(ELEC)=-21054.805 | | E(HARM)=0.000 E(CDIH)=14.309 E(NCS )=0.000 E(NOE )=102.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3144.433 E(kin)=8303.424 temperature=467.469 | | Etotal =-11447.857 grad(E)=36.306 E(BOND)=2978.872 E(ANGL)=2377.000 | | E(DIHE)=2905.852 E(IMPR)=276.410 E(VDW )=646.996 E(ELEC)=-20748.729 | | E(HARM)=0.000 E(CDIH)=18.784 E(NCS )=0.000 E(NOE )=96.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3161.626 E(kin)=8476.384 temperature=477.207 | | Etotal =-11638.011 grad(E)=35.997 E(BOND)=2964.410 E(ANGL)=2349.981 | | E(DIHE)=2894.775 E(IMPR)=283.466 E(VDW )=623.796 E(ELEC)=-20871.421 | | E(HARM)=0.000 E(CDIH)=20.404 E(NCS )=0.000 E(NOE )=96.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.134 E(kin)=128.332 temperature=7.225 | | Etotal =98.715 grad(E)=0.536 E(BOND)=65.857 E(ANGL)=53.481 | | E(DIHE)=6.600 E(IMPR)=14.952 E(VDW )=21.116 E(ELEC)=66.658 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=5.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3155.306 E(kin)=8406.154 temperature=473.253 | | Etotal =-11561.460 grad(E)=35.804 E(BOND)=2931.972 E(ANGL)=2347.411 | | E(DIHE)=2905.179 E(IMPR)=263.882 E(VDW )=433.010 E(ELEC)=-20562.158 | | E(HARM)=0.000 E(CDIH)=24.960 E(NCS )=0.000 E(NOE )=94.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3081.964 E(kin)=8438.714 temperature=475.086 | | Etotal =-11520.678 grad(E)=36.060 E(BOND)=2963.839 E(ANGL)=2358.996 | | E(DIHE)=2899.714 E(IMPR)=263.794 E(VDW )=513.696 E(ELEC)=-20633.941 | | E(HARM)=0.000 E(CDIH)=20.007 E(NCS )=0.000 E(NOE )=93.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.454 E(kin)=66.408 temperature=3.739 | | Etotal =82.939 grad(E)=0.162 E(BOND)=42.966 E(ANGL)=37.630 | | E(DIHE)=14.348 E(IMPR)=9.440 E(VDW )=68.660 E(ELEC)=36.977 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3121.795 E(kin)=8457.549 temperature=476.146 | | Etotal =-11579.344 grad(E)=36.029 E(BOND)=2964.124 E(ANGL)=2354.488 | | E(DIHE)=2897.244 E(IMPR)=273.630 E(VDW )=568.746 E(ELEC)=-20752.681 | | E(HARM)=0.000 E(CDIH)=20.205 E(NCS )=0.000 E(NOE )=94.898 | | 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 100 steps ----------------------- | E(kin)+E(total)=95.611 E(kin)=103.896 temperature=5.849 | | Etotal =108.414 grad(E)=0.397 E(BOND)=55.603 E(ANGL)=46.459 | | E(DIHE)=11.437 E(IMPR)=15.909 E(VDW )=74.903 E(ELEC)=130.401 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3056.112 E(kin)=8424.819 temperature=474.304 | | Etotal =-11480.931 grad(E)=36.066 E(BOND)=2945.530 E(ANGL)=2376.516 | | E(DIHE)=2879.758 E(IMPR)=248.166 E(VDW )=546.372 E(ELEC)=-20588.550 | | E(HARM)=0.000 E(CDIH)=16.200 E(NCS )=0.000 E(NOE )=95.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3058.433 E(kin)=8427.773 temperature=474.470 | | Etotal =-11486.205 grad(E)=36.000 E(BOND)=2946.311 E(ANGL)=2374.956 | | E(DIHE)=2884.747 E(IMPR)=268.136 E(VDW )=467.288 E(ELEC)=-20548.602 | | E(HARM)=0.000 E(CDIH)=21.349 E(NCS )=0.000 E(NOE )=99.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.682 E(kin)=43.856 temperature=2.469 | | Etotal =43.630 grad(E)=0.164 E(BOND)=52.103 E(ANGL)=40.750 | | E(DIHE)=13.496 E(IMPR)=9.493 E(VDW )=25.017 E(ELEC)=41.069 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=8.956 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3100.674 E(kin)=8447.624 temperature=475.587 | | Etotal =-11548.298 grad(E)=36.019 E(BOND)=2958.187 E(ANGL)=2361.311 | | E(DIHE)=2893.079 E(IMPR)=271.799 E(VDW )=534.926 E(ELEC)=-20684.654 | | E(HARM)=0.000 E(CDIH)=20.587 E(NCS )=0.000 E(NOE )=96.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.950 E(kin)=89.635 temperature=5.046 | | Etotal =101.970 grad(E)=0.338 E(BOND)=55.105 E(ANGL)=45.668 | | E(DIHE)=13.514 E(IMPR)=14.334 E(VDW )=78.971 E(ELEC)=145.443 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=7.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3107.827 E(kin)=8479.759 temperature=477.397 | | Etotal =-11587.586 grad(E)=35.567 E(BOND)=2882.518 E(ANGL)=2384.021 | | E(DIHE)=2887.276 E(IMPR)=256.292 E(VDW )=569.645 E(ELEC)=-20696.526 | | E(HARM)=0.000 E(CDIH)=29.318 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3080.700 E(kin)=8442.942 temperature=475.324 | | Etotal =-11523.642 grad(E)=35.924 E(BOND)=2939.658 E(ANGL)=2360.231 | | E(DIHE)=2890.338 E(IMPR)=261.266 E(VDW )=536.566 E(ELEC)=-20629.101 | | E(HARM)=0.000 E(CDIH)=21.868 E(NCS )=0.000 E(NOE )=95.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.322 E(kin)=53.353 temperature=3.004 | | Etotal =60.482 grad(E)=0.346 E(BOND)=42.140 E(ANGL)=31.633 | | E(DIHE)=13.618 E(IMPR)=12.674 E(VDW )=28.657 E(ELEC)=51.469 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3095.681 E(kin)=8446.453 temperature=475.521 | | Etotal =-11542.134 grad(E)=35.995 E(BOND)=2953.554 E(ANGL)=2361.041 | | E(DIHE)=2892.393 E(IMPR)=269.165 E(VDW )=535.336 E(ELEC)=-20670.766 | | E(HARM)=0.000 E(CDIH)=20.907 E(NCS )=0.000 E(NOE )=96.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=76.262 E(kin)=82.107 temperature=4.622 | | Etotal =93.952 grad(E)=0.343 E(BOND)=52.780 E(ANGL)=42.598 | | E(DIHE)=13.592 E(IMPR)=14.665 E(VDW )=69.880 E(ELEC)=130.791 | | E(HARM)=0.000 E(CDIH)=6.345 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : -0.02065 -0.08912 0.00921 ang. mom. [amu A/ps] :-304857.12026-211856.60785 -68684.47859 kin. ener. [Kcal/mol] : 3.00980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3426.728 E(kin)=8049.500 temperature=453.174 | | Etotal =-11476.228 grad(E)=35.136 E(BOND)=2830.443 E(ANGL)=2444.938 | | E(DIHE)=2887.276 E(IMPR)=358.809 E(VDW )=569.645 E(ELEC)=-20696.526 | | E(HARM)=0.000 E(CDIH)=29.318 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 | ------------------------------------------------------------------------------- NBONDS: found 754097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4037.415 E(kin)=8058.916 temperature=453.704 | | Etotal =-12096.331 grad(E)=33.719 E(BOND)=2665.326 E(ANGL)=2156.967 | | E(DIHE)=2906.410 E(IMPR)=289.595 E(VDW )=551.554 E(ELEC)=-20763.614 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=87.658 | | 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)=-3875.885 E(kin)=8067.245 temperature=454.173 | | Etotal =-11943.131 grad(E)=34.012 E(BOND)=2712.593 E(ANGL)=2197.353 | | E(DIHE)=2892.732 E(IMPR)=310.108 E(VDW )=550.474 E(ELEC)=-20714.180 | | E(HARM)=0.000 E(CDIH)=19.334 E(NCS )=0.000 E(NOE )=88.454 | | 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)=174.132 E(kin)=77.007 temperature=4.335 | | Etotal =121.005 grad(E)=0.270 E(BOND)=41.169 E(ANGL)=54.568 | | E(DIHE)=9.140 E(IMPR)=19.370 E(VDW )=17.912 E(ELEC)=50.323 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=6.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3996.597 E(kin)=7974.546 temperature=448.954 | | Etotal =-11971.142 grad(E)=34.178 E(BOND)=2803.429 E(ANGL)=2188.346 | | E(DIHE)=2890.547 E(IMPR)=285.429 E(VDW )=493.268 E(ELEC)=-20756.926 | | E(HARM)=0.000 E(CDIH)=31.958 E(NCS )=0.000 E(NOE )=92.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4022.648 E(kin)=7986.846 temperature=449.646 | | Etotal =-12009.494 grad(E)=33.867 E(BOND)=2706.484 E(ANGL)=2183.332 | | E(DIHE)=2881.397 E(IMPR)=299.360 E(VDW )=516.544 E(ELEC)=-20713.516 | | E(HARM)=0.000 E(CDIH)=20.748 E(NCS )=0.000 E(NOE )=96.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.170 E(kin)=53.181 temperature=2.994 | | Etotal =68.866 grad(E)=0.168 E(BOND)=36.165 E(ANGL)=34.239 | | E(DIHE)=10.075 E(IMPR)=7.460 E(VDW )=21.213 E(ELEC)=49.053 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=9.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3949.267 E(kin)=8027.045 temperature=451.909 | | Etotal =-11976.312 grad(E)=33.939 E(BOND)=2709.539 E(ANGL)=2190.343 | | E(DIHE)=2887.065 E(IMPR)=304.734 E(VDW )=533.509 E(ELEC)=-20713.848 | | E(HARM)=0.000 E(CDIH)=20.041 E(NCS )=0.000 E(NOE )=92.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.834 E(kin)=77.429 temperature=4.359 | | Etotal =103.891 grad(E)=0.236 E(BOND)=38.868 E(ANGL)=46.088 | | E(DIHE)=11.164 E(IMPR)=15.630 E(VDW )=25.947 E(ELEC)=49.693 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=8.662 | | 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 757920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4065.543 E(kin)=8028.224 temperature=451.976 | | Etotal =-12093.767 grad(E)=33.792 E(BOND)=2668.192 E(ANGL)=2174.313 | | E(DIHE)=2891.226 E(IMPR)=286.678 E(VDW )=545.897 E(ELEC)=-20791.052 | | E(HARM)=0.000 E(CDIH)=32.546 E(NCS )=0.000 E(NOE )=98.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4040.868 E(kin)=8001.795 temperature=450.488 | | Etotal =-12042.663 grad(E)=33.835 E(BOND)=2702.099 E(ANGL)=2182.840 | | E(DIHE)=2882.592 E(IMPR)=284.096 E(VDW )=541.879 E(ELEC)=-20755.817 | | E(HARM)=0.000 E(CDIH)=23.481 E(NCS )=0.000 E(NOE )=96.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.525 E(kin)=48.500 temperature=2.730 | | Etotal =50.476 grad(E)=0.232 E(BOND)=48.180 E(ANGL)=29.994 | | E(DIHE)=5.818 E(IMPR)=5.405 E(VDW )=37.780 E(ELEC)=29.477 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3979.801 E(kin)=8018.629 temperature=451.436 | | Etotal =-11998.429 grad(E)=33.905 E(BOND)=2707.059 E(ANGL)=2187.842 | | E(DIHE)=2885.574 E(IMPR)=297.854 E(VDW )=536.299 E(ELEC)=-20727.837 | | E(HARM)=0.000 E(CDIH)=21.188 E(NCS )=0.000 E(NOE )=93.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.042 E(kin)=70.161 temperature=3.950 | | Etotal =94.990 grad(E)=0.240 E(BOND)=42.346 E(ANGL)=41.575 | | E(DIHE)=9.941 E(IMPR)=16.348 E(VDW )=30.662 E(ELEC)=48.242 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=7.461 | | 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 758121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4115.196 E(kin)=7944.468 temperature=447.261 | | Etotal =-12059.664 grad(E)=34.196 E(BOND)=2698.486 E(ANGL)=2191.507 | | E(DIHE)=2913.293 E(IMPR)=286.644 E(VDW )=644.738 E(ELEC)=-20900.944 | | E(HARM)=0.000 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=97.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4114.085 E(kin)=7999.680 temperature=450.369 | | Etotal =-12113.765 grad(E)=33.743 E(BOND)=2692.590 E(ANGL)=2144.040 | | E(DIHE)=2891.531 E(IMPR)=288.752 E(VDW )=561.251 E(ELEC)=-20813.282 | | E(HARM)=0.000 E(CDIH)=20.905 E(NCS )=0.000 E(NOE )=100.447 | | 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)=34.055 E(kin)=50.337 temperature=2.834 | | Etotal =56.788 grad(E)=0.294 E(BOND)=33.694 E(ANGL)=32.152 | | E(DIHE)=9.811 E(IMPR)=10.517 E(VDW )=49.624 E(ELEC)=50.245 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=3.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4013.372 E(kin)=8013.891 temperature=451.169 | | Etotal =-12027.263 grad(E)=33.864 E(BOND)=2703.442 E(ANGL)=2176.891 | | E(DIHE)=2887.063 E(IMPR)=295.579 E(VDW )=542.537 E(ELEC)=-20749.198 | | E(HARM)=0.000 E(CDIH)=21.117 E(NCS )=0.000 E(NOE )=95.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.121 E(kin)=66.277 temperature=3.731 | | Etotal =100.338 grad(E)=0.264 E(BOND)=40.841 E(ANGL)=43.755 | | E(DIHE)=10.239 E(IMPR)=15.609 E(VDW )=37.915 E(ELEC)=61.200 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : -0.02766 -0.03366 0.04081 ang. mom. [amu A/ps] : 331037.18730 30487.36316-240192.88976 kin. ener. [Kcal/mol] : 1.26888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4326.849 E(kin)=7605.889 temperature=428.199 | | Etotal =-11932.738 grad(E)=33.884 E(BOND)=2652.052 E(ANGL)=2250.209 | | E(DIHE)=2913.293 E(IMPR)=401.302 E(VDW )=644.738 E(ELEC)=-20900.944 | | E(HARM)=0.000 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=97.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4805.317 E(kin)=7604.502 temperature=428.121 | | Etotal =-12409.819 grad(E)=32.648 E(BOND)=2572.803 E(ANGL)=2076.523 | | E(DIHE)=2911.532 E(IMPR)=292.529 E(VDW )=575.327 E(ELEC)=-20953.240 | | E(HARM)=0.000 E(CDIH)=21.811 E(NCS )=0.000 E(NOE )=92.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4648.068 E(kin)=7606.400 temperature=428.228 | | Etotal =-12254.469 grad(E)=33.051 E(BOND)=2586.562 E(ANGL)=2102.163 | | E(DIHE)=2885.951 E(IMPR)=331.733 E(VDW )=574.042 E(ELEC)=-20848.741 | | E(HARM)=0.000 E(CDIH)=17.325 E(NCS )=0.000 E(NOE )=96.495 | | 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)=135.289 E(kin)=54.706 temperature=3.080 | | Etotal =108.318 grad(E)=0.241 E(BOND)=43.630 E(ANGL)=38.018 | | E(DIHE)=12.607 E(IMPR)=27.304 E(VDW )=26.569 E(ELEC)=49.094 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=5.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4814.078 E(kin)=7482.431 temperature=421.249 | | Etotal =-12296.509 grad(E)=32.917 E(BOND)=2625.735 E(ANGL)=2118.820 | | E(DIHE)=2886.457 E(IMPR)=309.913 E(VDW )=599.641 E(ELEC)=-20952.557 | | E(HARM)=0.000 E(CDIH)=25.717 E(NCS )=0.000 E(NOE )=89.765 | | 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)=-4809.150 E(kin)=7547.359 temperature=424.904 | | Etotal =-12356.509 grad(E)=32.898 E(BOND)=2566.276 E(ANGL)=2102.507 | | E(DIHE)=2895.431 E(IMPR)=301.041 E(VDW )=585.110 E(ELEC)=-20914.631 | | E(HARM)=0.000 E(CDIH)=17.493 E(NCS )=0.000 E(NOE )=90.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.926 E(kin)=45.005 temperature=2.534 | | Etotal =43.693 grad(E)=0.148 E(BOND)=53.593 E(ANGL)=30.408 | | E(DIHE)=12.523 E(IMPR)=9.513 E(VDW )=11.840 E(ELEC)=39.515 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=7.307 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4728.609 E(kin)=7576.880 temperature=426.566 | | Etotal =-12305.489 grad(E)=32.974 E(BOND)=2576.419 E(ANGL)=2102.335 | | E(DIHE)=2890.691 E(IMPR)=316.387 E(VDW )=579.576 E(ELEC)=-20881.686 | | E(HARM)=0.000 E(CDIH)=17.409 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 100 steps ----------------------- | E(kin)+E(total)=125.441 E(kin)=58.143 temperature=3.273 | | Etotal =97.077 grad(E)=0.214 E(BOND)=49.907 E(ANGL)=34.424 | | E(DIHE)=13.429 E(IMPR)=25.564 E(VDW )=21.300 E(ELEC)=55.419 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4912.735 E(kin)=7582.137 temperature=426.862 | | Etotal =-12494.872 grad(E)=32.855 E(BOND)=2592.639 E(ANGL)=2056.586 | | E(DIHE)=2876.169 E(IMPR)=340.944 E(VDW )=569.874 E(ELEC)=-21032.247 | | E(HARM)=0.000 E(CDIH)=13.341 E(NCS )=0.000 E(NOE )=87.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4867.699 E(kin)=7564.663 temperature=425.878 | | Etotal =-12432.362 grad(E)=32.796 E(BOND)=2557.137 E(ANGL)=2085.532 | | E(DIHE)=2886.989 E(IMPR)=317.380 E(VDW )=580.306 E(ELEC)=-20973.124 | | E(HARM)=0.000 E(CDIH)=15.545 E(NCS )=0.000 E(NOE )=97.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.057 E(kin)=40.510 temperature=2.281 | | Etotal =56.978 grad(E)=0.153 E(BOND)=38.808 E(ANGL)=34.775 | | E(DIHE)=8.925 E(IMPR)=15.291 E(VDW )=25.715 E(ELEC)=35.851 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=11.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4774.973 E(kin)=7572.807 temperature=426.337 | | Etotal =-12347.780 grad(E)=32.915 E(BOND)=2569.992 E(ANGL)=2096.734 | | E(DIHE)=2889.457 E(IMPR)=316.718 E(VDW )=579.819 E(ELEC)=-20912.165 | | E(HARM)=0.000 E(CDIH)=16.788 E(NCS )=0.000 E(NOE )=94.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.609 E(kin)=53.234 temperature=2.997 | | Etotal =104.604 grad(E)=0.213 E(BOND)=47.383 E(ANGL)=35.438 | | E(DIHE)=12.240 E(IMPR)=22.668 E(VDW )=22.869 E(ELEC)=65.832 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=9.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4808.331 E(kin)=7438.016 temperature=418.748 | | Etotal =-12246.347 grad(E)=33.162 E(BOND)=2623.519 E(ANGL)=2153.054 | | E(DIHE)=2900.208 E(IMPR)=298.276 E(VDW )=657.925 E(ELEC)=-20986.131 | | E(HARM)=0.000 E(CDIH)=26.523 E(NCS )=0.000 E(NOE )=80.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4926.898 E(kin)=7532.813 temperature=424.085 | | Etotal =-12459.712 grad(E)=32.716 E(BOND)=2545.564 E(ANGL)=2087.627 | | E(DIHE)=2894.522 E(IMPR)=317.274 E(VDW )=586.809 E(ELEC)=-20997.742 | | E(HARM)=0.000 E(CDIH)=17.265 E(NCS )=0.000 E(NOE )=88.969 | | 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)=56.999 E(kin)=47.699 temperature=2.685 | | Etotal =85.677 grad(E)=0.184 E(BOND)=41.261 E(ANGL)=40.505 | | E(DIHE)=7.893 E(IMPR)=10.639 E(VDW )=36.926 E(ELEC)=49.171 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=3.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4812.954 E(kin)=7562.809 temperature=425.774 | | Etotal =-12375.763 grad(E)=32.865 E(BOND)=2563.885 E(ANGL)=2094.457 | | E(DIHE)=2890.723 E(IMPR)=316.857 E(VDW )=581.567 E(ELEC)=-20933.560 | | E(HARM)=0.000 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=93.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.559 E(kin)=54.719 temperature=3.081 | | Etotal =111.314 grad(E)=0.224 E(BOND)=47.131 E(ANGL)=36.981 | | E(DIHE)=11.522 E(IMPR)=20.340 E(VDW )=27.245 E(ELEC)=72.305 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=8.694 | | 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] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.06397 -0.02209 -0.00839 ang. mom. [amu A/ps] : 69596.94484-384729.10335 168918.89697 kin. ener. [Kcal/mol] : 1.65594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5003.813 E(kin)=7110.202 temperature=400.293 | | Etotal =-12114.015 grad(E)=32.919 E(BOND)=2577.863 E(ANGL)=2211.732 | | E(DIHE)=2900.208 E(IMPR)=417.586 E(VDW )=657.925 E(ELEC)=-20986.131 | | E(HARM)=0.000 E(CDIH)=26.523 E(NCS )=0.000 E(NOE )=80.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5771.716 E(kin)=7131.755 temperature=401.506 | | Etotal =-12903.471 grad(E)=31.468 E(BOND)=2374.347 E(ANGL)=1934.832 | | E(DIHE)=2880.521 E(IMPR)=356.005 E(VDW )=550.981 E(ELEC)=-21115.166 | | E(HARM)=0.000 E(CDIH)=17.309 E(NCS )=0.000 E(NOE )=97.700 | | 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)=-5529.940 E(kin)=7198.566 temperature=405.267 | | Etotal =-12728.505 grad(E)=31.599 E(BOND)=2429.825 E(ANGL)=1967.000 | | E(DIHE)=2887.240 E(IMPR)=348.098 E(VDW )=540.564 E(ELEC)=-21009.312 | | E(HARM)=0.000 E(CDIH)=19.584 E(NCS )=0.000 E(NOE )=88.495 | | 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)=212.111 E(kin)=82.560 temperature=4.648 | | Etotal =152.302 grad(E)=0.286 E(BOND)=46.082 E(ANGL)=54.308 | | E(DIHE)=12.388 E(IMPR)=21.298 E(VDW )=34.690 E(ELEC)=78.453 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5810.846 E(kin)=7068.643 temperature=397.953 | | Etotal =-12879.489 grad(E)=31.354 E(BOND)=2405.388 E(ANGL)=1920.156 | | E(DIHE)=2903.470 E(IMPR)=318.182 E(VDW )=567.574 E(ELEC)=-21097.951 | | E(HARM)=0.000 E(CDIH)=17.053 E(NCS )=0.000 E(NOE )=86.639 | | 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)=-5805.963 E(kin)=7108.592 temperature=400.202 | | Etotal =-12914.555 grad(E)=31.269 E(BOND)=2401.181 E(ANGL)=1925.102 | | E(DIHE)=2893.196 E(IMPR)=334.826 E(VDW )=601.738 E(ELEC)=-21180.124 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=91.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.192 E(kin)=43.000 temperature=2.421 | | Etotal =46.390 grad(E)=0.248 E(BOND)=34.912 E(ANGL)=33.687 | | E(DIHE)=5.962 E(IMPR)=11.455 E(VDW )=36.998 E(ELEC)=49.837 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=6.988 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5667.951 E(kin)=7153.579 temperature=402.735 | | Etotal =-12821.530 grad(E)=31.434 E(BOND)=2415.503 E(ANGL)=1946.051 | | E(DIHE)=2890.218 E(IMPR)=341.462 E(VDW )=571.151 E(ELEC)=-21094.718 | | E(HARM)=0.000 E(CDIH)=18.635 E(NCS )=0.000 E(NOE )=90.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.479 E(kin)=79.727 temperature=4.488 | | Etotal =146.040 grad(E)=0.314 E(BOND)=43.317 E(ANGL)=49.809 | | E(DIHE)=10.167 E(IMPR)=18.343 E(VDW )=47.135 E(ELEC)=107.766 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=6.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5912.430 E(kin)=7164.289 temperature=403.338 | | Etotal =-13076.719 grad(E)=30.892 E(BOND)=2386.555 E(ANGL)=1930.560 | | E(DIHE)=2900.336 E(IMPR)=315.090 E(VDW )=638.735 E(ELEC)=-21348.639 | | E(HARM)=0.000 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=90.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5832.683 E(kin)=7118.930 temperature=400.784 | | Etotal =-12951.613 grad(E)=31.238 E(BOND)=2395.854 E(ANGL)=1945.488 | | E(DIHE)=2892.697 E(IMPR)=306.301 E(VDW )=613.432 E(ELEC)=-21215.902 | | E(HARM)=0.000 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=94.441 | | 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)=41.889 E(kin)=38.790 temperature=2.184 | | Etotal =62.925 grad(E)=0.216 E(BOND)=27.485 E(ANGL)=33.149 | | E(DIHE)=7.052 E(IMPR)=14.133 E(VDW )=40.101 E(ELEC)=85.259 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5722.862 E(kin)=7142.029 temperature=402.085 | | Etotal =-12864.891 grad(E)=31.369 E(BOND)=2408.954 E(ANGL)=1945.863 | | E(DIHE)=2891.044 E(IMPR)=329.742 E(VDW )=585.245 E(ELEC)=-21135.112 | | E(HARM)=0.000 E(CDIH)=17.782 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 150 steps ----------------------- | E(kin)+E(total)=185.714 E(kin)=70.753 temperature=3.983 | | Etotal =138.919 grad(E)=0.300 E(BOND)=39.856 E(ANGL)=44.948 | | E(DIHE)=9.320 E(IMPR)=23.783 E(VDW )=49.137 E(ELEC)=115.882 | | E(HARM)=0.000 E(CDIH)=4.730 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 760779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6028.504 E(kin)=7101.829 temperature=399.821 | | Etotal =-13130.333 grad(E)=30.968 E(BOND)=2382.181 E(ANGL)=1886.754 | | E(DIHE)=2871.068 E(IMPR)=313.395 E(VDW )=737.050 E(ELEC)=-21423.577 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=86.754 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5992.584 E(kin)=7117.196 temperature=400.686 | | Etotal =-13109.779 grad(E)=31.109 E(BOND)=2385.488 E(ANGL)=1921.041 | | E(DIHE)=2875.396 E(IMPR)=309.903 E(VDW )=681.631 E(ELEC)=-21395.745 | | E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=96.886 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.648 E(kin)=38.374 temperature=2.160 | | Etotal =57.763 grad(E)=0.248 E(BOND)=33.688 E(ANGL)=32.117 | | E(DIHE)=15.043 E(IMPR)=8.494 E(VDW )=25.624 E(ELEC)=43.627 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=4.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5790.292 E(kin)=7135.821 temperature=401.735 | | Etotal =-12926.113 grad(E)=31.304 E(BOND)=2403.087 E(ANGL)=1939.658 | | E(DIHE)=2887.132 E(IMPR)=324.782 E(VDW )=609.341 E(ELEC)=-21200.271 | | E(HARM)=0.000 E(CDIH)=17.242 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 200 steps ----------------------- | E(kin)+E(total)=200.373 E(kin)=65.102 temperature=3.665 | | Etotal =162.949 grad(E)=0.309 E(BOND)=39.728 E(ANGL)=43.459 | | E(DIHE)=12.947 E(IMPR)=22.717 E(VDW )=60.966 E(ELEC)=152.592 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=7.218 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.01794 -0.01616 0.01146 ang. mom. [amu A/ps] : 277066.19563 -91146.49369-291734.15283 kin. ener. [Kcal/mol] : 0.25426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6272.556 E(kin)=6728.149 temperature=378.784 | | Etotal =-13000.705 grad(E)=30.773 E(BOND)=2339.217 E(ANGL)=1933.988 | | E(DIHE)=2871.068 E(IMPR)=438.753 E(VDW )=737.050 E(ELEC)=-21423.577 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=86.754 | | 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 760646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6701.891 E(kin)=6678.978 temperature=376.016 | | Etotal =-13380.869 grad(E)=30.066 E(BOND)=2310.454 E(ANGL)=1808.612 | | E(DIHE)=2910.021 E(IMPR)=319.894 E(VDW )=621.684 E(ELEC)=-21464.577 | | E(HARM)=0.000 E(CDIH)=16.132 E(NCS )=0.000 E(NOE )=96.910 | | 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)=-6579.898 E(kin)=6712.215 temperature=377.887 | | Etotal =-13292.113 grad(E)=30.298 E(BOND)=2287.680 E(ANGL)=1846.292 | | E(DIHE)=2877.923 E(IMPR)=336.538 E(VDW )=691.319 E(ELEC)=-21441.824 | | E(HARM)=0.000 E(CDIH)=16.984 E(NCS )=0.000 E(NOE )=92.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.150 E(kin)=66.051 temperature=3.719 | | Etotal =110.754 grad(E)=0.315 E(BOND)=32.583 E(ANGL)=40.833 | | E(DIHE)=11.209 E(IMPR)=28.513 E(VDW )=33.321 E(ELEC)=21.223 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=5.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6811.006 E(kin)=6652.170 temperature=374.506 | | Etotal =-13463.177 grad(E)=29.872 E(BOND)=2270.806 E(ANGL)=1833.343 | | E(DIHE)=2895.362 E(IMPR)=300.528 E(VDW )=649.490 E(ELEC)=-21517.141 | | E(HARM)=0.000 E(CDIH)=14.704 E(NCS )=0.000 E(NOE )=89.730 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6753.647 E(kin)=6673.111 temperature=375.685 | | Etotal =-13426.758 grad(E)=30.088 E(BOND)=2269.089 E(ANGL)=1842.934 | | E(DIHE)=2894.611 E(IMPR)=302.770 E(VDW )=622.204 E(ELEC)=-21464.267 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=93.246 | | 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)=44.488 E(kin)=32.441 temperature=1.826 | | Etotal =53.186 grad(E)=0.192 E(BOND)=29.797 E(ANGL)=29.569 | | E(DIHE)=12.342 E(IMPR)=18.896 E(VDW )=26.421 E(ELEC)=21.273 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=5.549 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6666.772 E(kin)=6692.663 temperature=376.786 | | Etotal =-13359.435 grad(E)=30.193 E(BOND)=2278.384 E(ANGL)=1844.613 | | E(DIHE)=2886.267 E(IMPR)=319.654 E(VDW )=656.761 E(ELEC)=-21453.046 | | E(HARM)=0.000 E(CDIH)=14.820 E(NCS )=0.000 E(NOE )=93.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.436 E(kin)=55.587 temperature=3.129 | | Etotal =109.909 grad(E)=0.281 E(BOND)=32.575 E(ANGL)=35.688 | | E(DIHE)=14.443 E(IMPR)=29.497 E(VDW )=45.808 E(ELEC)=24.029 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=5.497 | | 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 761553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6799.468 E(kin)=6627.796 temperature=373.134 | | Etotal =-13427.265 grad(E)=30.473 E(BOND)=2271.129 E(ANGL)=1862.706 | | E(DIHE)=2874.253 E(IMPR)=316.981 E(VDW )=782.360 E(ELEC)=-21654.998 | | E(HARM)=0.000 E(CDIH)=21.999 E(NCS )=0.000 E(NOE )=98.307 | | 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)=-6817.568 E(kin)=6660.305 temperature=374.964 | | Etotal =-13477.872 grad(E)=30.047 E(BOND)=2261.521 E(ANGL)=1828.050 | | E(DIHE)=2890.816 E(IMPR)=315.748 E(VDW )=665.801 E(ELEC)=-21542.832 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=88.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.152 E(kin)=42.435 temperature=2.389 | | Etotal =45.181 grad(E)=0.288 E(BOND)=24.802 E(ANGL)=39.087 | | E(DIHE)=8.686 E(IMPR)=11.742 E(VDW )=42.382 E(ELEC)=38.556 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=10.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6717.038 E(kin)=6681.877 temperature=376.179 | | Etotal =-13398.914 grad(E)=30.144 E(BOND)=2272.763 E(ANGL)=1839.092 | | E(DIHE)=2887.783 E(IMPR)=318.352 E(VDW )=659.774 E(ELEC)=-21482.974 | | E(HARM)=0.000 E(CDIH)=14.784 E(NCS )=0.000 E(NOE )=91.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.511 E(kin)=53.785 temperature=3.028 | | Etotal =108.862 grad(E)=0.292 E(BOND)=31.236 E(ANGL)=37.674 | | E(DIHE)=12.993 E(IMPR)=25.088 E(VDW )=44.898 E(ELEC)=51.690 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=7.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6851.073 E(kin)=6694.350 temperature=376.881 | | Etotal =-13545.423 grad(E)=30.300 E(BOND)=2245.955 E(ANGL)=1902.521 | | E(DIHE)=2879.974 E(IMPR)=347.028 E(VDW )=734.486 E(ELEC)=-21748.568 | | E(HARM)=0.000 E(CDIH)=18.552 E(NCS )=0.000 E(NOE )=74.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6887.011 E(kin)=6669.694 temperature=375.493 | | Etotal =-13556.705 grad(E)=29.969 E(BOND)=2262.490 E(ANGL)=1826.571 | | E(DIHE)=2880.505 E(IMPR)=326.579 E(VDW )=718.297 E(ELEC)=-21676.027 | | E(HARM)=0.000 E(CDIH)=19.167 E(NCS )=0.000 E(NOE )=85.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.337 E(kin)=54.705 temperature=3.080 | | Etotal =60.934 grad(E)=0.283 E(BOND)=35.085 E(ANGL)=41.377 | | E(DIHE)=8.916 E(IMPR)=15.955 E(VDW )=38.617 E(ELEC)=38.963 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=10.183 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6759.531 E(kin)=6678.831 temperature=376.007 | | Etotal =-13438.362 grad(E)=30.101 E(BOND)=2270.195 E(ANGL)=1835.962 | | E(DIHE)=2885.964 E(IMPR)=320.408 E(VDW )=674.405 E(ELEC)=-21531.238 | | E(HARM)=0.000 E(CDIH)=15.880 E(NCS )=0.000 E(NOE )=90.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.938 E(kin)=54.274 temperature=3.056 | | Etotal =120.353 grad(E)=0.299 E(BOND)=32.547 E(ANGL)=39.012 | | E(DIHE)=12.507 E(IMPR)=23.418 E(VDW )=50.268 E(ELEC)=96.806 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=8.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.03980 0.02925 -0.04304 ang. mom. [amu A/ps] : -60682.85088 -35576.68281 209190.12701 kin. ener. [Kcal/mol] : 1.52828 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7129.756 E(kin)=6262.774 temperature=352.584 | | Etotal =-13392.529 grad(E)=30.248 E(BOND)=2210.805 E(ANGL)=1951.752 | | E(DIHE)=2879.974 E(IMPR)=485.840 E(VDW )=734.486 E(ELEC)=-21748.568 | | E(HARM)=0.000 E(CDIH)=18.552 E(NCS )=0.000 E(NOE )=74.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7776.245 E(kin)=6276.607 temperature=353.363 | | Etotal =-14052.852 grad(E)=28.920 E(BOND)=2141.511 E(ANGL)=1687.053 | | E(DIHE)=2883.785 E(IMPR)=308.461 E(VDW )=791.320 E(ELEC)=-21964.152 | | E(HARM)=0.000 E(CDIH)=14.126 E(NCS )=0.000 E(NOE )=85.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7522.243 E(kin)=6296.673 temperature=354.492 | | Etotal =-13818.916 grad(E)=29.260 E(BOND)=2169.931 E(ANGL)=1744.677 | | E(DIHE)=2889.510 E(IMPR)=332.738 E(VDW )=803.341 E(ELEC)=-21863.564 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=87.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.227 E(kin)=51.549 temperature=2.902 | | Etotal =151.299 grad(E)=0.356 E(BOND)=35.782 E(ANGL)=54.265 | | E(DIHE)=13.674 E(IMPR)=34.670 E(VDW )=21.945 E(ELEC)=75.242 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7877.688 E(kin)=6209.025 temperature=349.558 | | Etotal =-14086.713 grad(E)=28.750 E(BOND)=2142.952 E(ANGL)=1634.139 | | E(DIHE)=2881.597 E(IMPR)=304.633 E(VDW )=744.881 E(ELEC)=-21900.388 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=93.272 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7843.579 E(kin)=6226.769 temperature=350.557 | | Etotal =-14070.348 grad(E)=28.891 E(BOND)=2126.848 E(ANGL)=1693.421 | | E(DIHE)=2895.690 E(IMPR)=306.332 E(VDW )=717.361 E(ELEC)=-21907.485 | | E(HARM)=0.000 E(CDIH)=14.445 E(NCS )=0.000 E(NOE )=83.042 | | 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)=34.093 E(kin)=34.949 temperature=1.968 | | Etotal =45.098 grad(E)=0.213 E(BOND)=28.666 E(ANGL)=26.038 | | E(DIHE)=8.665 E(IMPR)=9.412 E(VDW )=30.970 E(ELEC)=40.913 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=5.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7682.911 E(kin)=6261.721 temperature=352.525 | | Etotal =-13944.632 grad(E)=29.076 E(BOND)=2148.389 E(ANGL)=1719.049 | | E(DIHE)=2892.600 E(IMPR)=319.535 E(VDW )=760.351 E(ELEC)=-21885.525 | | E(HARM)=0.000 E(CDIH)=15.597 E(NCS )=0.000 E(NOE )=85.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.322 E(kin)=56.223 temperature=3.165 | | Etotal =168.128 grad(E)=0.346 E(BOND)=38.924 E(ANGL)=49.680 | | E(DIHE)=11.856 E(IMPR)=28.629 E(VDW )=50.680 E(ELEC)=64.420 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=6.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7943.321 E(kin)=6246.450 temperature=351.665 | | Etotal =-14189.771 grad(E)=28.711 E(BOND)=2126.779 E(ANGL)=1690.513 | | E(DIHE)=2881.810 E(IMPR)=300.227 E(VDW )=824.490 E(ELEC)=-22120.289 | | E(HARM)=0.000 E(CDIH)=13.288 E(NCS )=0.000 E(NOE )=93.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7861.144 E(kin)=6226.008 temperature=350.514 | | Etotal =-14087.152 grad(E)=28.894 E(BOND)=2134.910 E(ANGL)=1687.227 | | E(DIHE)=2886.555 E(IMPR)=300.661 E(VDW )=771.326 E(ELEC)=-21980.412 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=97.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.553 E(kin)=41.222 temperature=2.321 | | Etotal =67.522 grad(E)=0.222 E(BOND)=27.515 E(ANGL)=28.480 | | E(DIHE)=10.385 E(IMPR)=12.623 E(VDW )=37.795 E(ELEC)=81.728 | | E(HARM)=0.000 E(CDIH)=2.980 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 150 steps ----------------------------- | E(kin)+E(total)=-7742.322 E(kin)=6249.817 temperature=351.854 | | Etotal =-13992.139 grad(E)=29.015 E(BOND)=2143.896 E(ANGL)=1708.442 | | E(DIHE)=2890.585 E(IMPR)=313.244 E(VDW )=764.009 E(ELEC)=-21917.154 | | E(HARM)=0.000 E(CDIH)=15.314 E(NCS )=0.000 E(NOE )=89.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.798 E(kin)=54.380 temperature=3.062 | | Etotal =157.728 grad(E)=0.322 E(BOND)=36.094 E(ANGL)=46.269 | | E(DIHE)=11.738 E(IMPR)=26.052 E(VDW )=47.067 E(ELEC)=83.629 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=8.235 | | 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 765759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7913.245 E(kin)=6189.401 temperature=348.453 | | Etotal =-14102.646 grad(E)=29.025 E(BOND)=2212.004 E(ANGL)=1632.326 | | E(DIHE)=2883.790 E(IMPR)=315.894 E(VDW )=689.714 E(ELEC)=-21942.431 | | E(HARM)=0.000 E(CDIH)=16.908 E(NCS )=0.000 E(NOE )=89.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7959.475 E(kin)=6212.421 temperature=349.749 | | Etotal =-14171.896 grad(E)=28.782 E(BOND)=2123.760 E(ANGL)=1674.690 | | E(DIHE)=2871.267 E(IMPR)=314.069 E(VDW )=749.176 E(ELEC)=-22006.606 | | E(HARM)=0.000 E(CDIH)=14.977 E(NCS )=0.000 E(NOE )=86.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.666 E(kin)=43.184 temperature=2.431 | | Etotal =65.615 grad(E)=0.133 E(BOND)=32.943 E(ANGL)=26.629 | | E(DIHE)=13.105 E(IMPR)=12.783 E(VDW )=33.882 E(ELEC)=80.368 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7796.610 E(kin)=6240.468 temperature=351.328 | | Etotal =-14037.078 grad(E)=28.957 E(BOND)=2138.862 E(ANGL)=1700.004 | | E(DIHE)=2885.755 E(IMPR)=313.450 E(VDW )=760.301 E(ELEC)=-21939.517 | | E(HARM)=0.000 E(CDIH)=15.230 E(NCS )=0.000 E(NOE )=88.837 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.375 E(kin)=54.280 temperature=3.056 | | Etotal =160.604 grad(E)=0.304 E(BOND)=36.393 E(ANGL)=44.682 | | E(DIHE)=14.705 E(IMPR)=23.452 E(VDW )=44.606 E(ELEC)=91.436 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.01160 -0.00974 -0.00981 ang. mom. [amu A/ps] : 171159.74904-276004.44256-263080.14615 kin. ener. [Kcal/mol] : 0.11594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8198.397 E(kin)=5768.159 temperature=324.738 | | Etotal =-13966.556 grad(E)=29.042 E(BOND)=2175.567 E(ANGL)=1678.495 | | E(DIHE)=2883.790 E(IMPR)=442.252 E(VDW )=689.714 E(ELEC)=-21942.431 | | E(HARM)=0.000 E(CDIH)=16.908 E(NCS )=0.000 E(NOE )=89.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8756.019 E(kin)=5811.685 temperature=327.188 | | Etotal =-14567.703 grad(E)=27.954 E(BOND)=2068.979 E(ANGL)=1593.710 | | E(DIHE)=2869.686 E(IMPR)=312.820 E(VDW )=721.829 E(ELEC)=-22237.855 | | E(HARM)=0.000 E(CDIH)=14.420 E(NCS )=0.000 E(NOE )=88.708 | | 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)=-8516.077 E(kin)=5841.305 temperature=328.856 | | Etotal =-14357.382 grad(E)=28.294 E(BOND)=2101.083 E(ANGL)=1625.268 | | E(DIHE)=2879.117 E(IMPR)=322.099 E(VDW )=723.857 E(ELEC)=-22109.029 | | E(HARM)=0.000 E(CDIH)=16.221 E(NCS )=0.000 E(NOE )=84.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.140 E(kin)=35.831 temperature=2.017 | | Etotal =152.993 grad(E)=0.276 E(BOND)=32.902 E(ANGL)=35.322 | | E(DIHE)=8.540 E(IMPR)=27.810 E(VDW )=27.590 E(ELEC)=101.876 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8896.922 E(kin)=5824.235 temperature=327.895 | | Etotal =-14721.157 grad(E)=27.757 E(BOND)=2074.784 E(ANGL)=1560.082 | | E(DIHE)=2878.509 E(IMPR)=275.889 E(VDW )=818.274 E(ELEC)=-22426.751 | | E(HARM)=0.000 E(CDIH)=11.982 E(NCS )=0.000 E(NOE )=86.074 | | 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)=-8841.122 E(kin)=5790.809 temperature=326.013 | | Etotal =-14631.931 grad(E)=27.916 E(BOND)=2071.324 E(ANGL)=1561.023 | | E(DIHE)=2870.402 E(IMPR)=291.711 E(VDW )=812.026 E(ELEC)=-22343.989 | | E(HARM)=0.000 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=93.651 | | 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)=44.875 E(kin)=30.306 temperature=1.706 | | Etotal =49.797 grad(E)=0.156 E(BOND)=28.556 E(ANGL)=20.447 | | E(DIHE)=9.113 E(IMPR)=13.484 E(VDW )=31.260 E(ELEC)=58.246 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=6.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8678.599 E(kin)=5816.057 temperature=327.434 | | Etotal =-14494.656 grad(E)=28.105 E(BOND)=2086.204 E(ANGL)=1593.145 | | E(DIHE)=2874.759 E(IMPR)=306.905 E(VDW )=767.941 E(ELEC)=-22226.509 | | E(HARM)=0.000 E(CDIH)=14.071 E(NCS )=0.000 E(NOE )=88.827 | | 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)=203.852 E(kin)=41.696 temperature=2.347 | | Etotal =178.291 grad(E)=0.293 E(BOND)=34.211 E(ANGL)=43.183 | | E(DIHE)=9.848 E(IMPR)=26.617 E(VDW )=53.034 E(ELEC)=143.831 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=7.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8992.734 E(kin)=5742.969 temperature=323.320 | | Etotal =-14735.702 grad(E)=27.935 E(BOND)=2099.750 E(ANGL)=1556.921 | | E(DIHE)=2874.751 E(IMPR)=315.058 E(VDW )=793.431 E(ELEC)=-22474.620 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=85.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8946.291 E(kin)=5782.966 temperature=325.572 | | Etotal =-14729.257 grad(E)=27.787 E(BOND)=2061.020 E(ANGL)=1565.898 | | E(DIHE)=2888.760 E(IMPR)=295.249 E(VDW )=850.677 E(ELEC)=-22491.163 | | E(HARM)=0.000 E(CDIH)=12.163 E(NCS )=0.000 E(NOE )=88.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.834 E(kin)=25.658 temperature=1.444 | | Etotal =42.305 grad(E)=0.131 E(BOND)=26.766 E(ANGL)=20.797 | | E(DIHE)=6.583 E(IMPR)=13.975 E(VDW )=40.123 E(ELEC)=32.746 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=3.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8767.830 E(kin)=5805.027 temperature=326.813 | | Etotal =-14572.857 grad(E)=27.999 E(BOND)=2077.809 E(ANGL)=1584.063 | | E(DIHE)=2879.426 E(IMPR)=303.020 E(VDW )=795.520 E(ELEC)=-22314.727 | | E(HARM)=0.000 E(CDIH)=13.435 E(NCS )=0.000 E(NOE )=88.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.839 E(kin)=40.272 temperature=2.267 | | Etotal =184.442 grad(E)=0.292 E(BOND)=34.059 E(ANGL)=39.400 | | E(DIHE)=11.075 E(IMPR)=23.825 E(VDW )=62.713 E(ELEC)=172.377 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=6.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8911.578 E(kin)=5737.764 temperature=323.027 | | Etotal =-14649.343 grad(E)=27.848 E(BOND)=2084.319 E(ANGL)=1533.586 | | E(DIHE)=2880.523 E(IMPR)=323.792 E(VDW )=800.492 E(ELEC)=-22358.067 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=72.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8986.851 E(kin)=5762.480 temperature=324.418 | | Etotal =-14749.330 grad(E)=27.731 E(BOND)=2042.360 E(ANGL)=1563.548 | | E(DIHE)=2880.227 E(IMPR)=303.124 E(VDW )=783.634 E(ELEC)=-22417.856 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=81.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.806 E(kin)=30.077 temperature=1.693 | | Etotal =46.172 grad(E)=0.125 E(BOND)=28.407 E(ANGL)=28.315 | | E(DIHE)=5.097 E(IMPR)=9.622 E(VDW )=15.718 E(ELEC)=31.113 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=6.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8822.585 E(kin)=5794.390 temperature=326.215 | | Etotal =-14616.975 grad(E)=27.932 E(BOND)=2068.947 E(ANGL)=1578.934 | | E(DIHE)=2879.626 E(IMPR)=303.046 E(VDW )=792.548 E(ELEC)=-22340.509 | | E(HARM)=0.000 E(CDIH)=13.626 E(NCS )=0.000 E(NOE )=86.806 | | 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 200 steps ----------------------- | E(kin)+E(total)=205.360 E(kin)=42.213 temperature=2.377 | | Etotal =178.568 grad(E)=0.286 E(BOND)=36.157 E(ANGL)=37.995 | | E(DIHE)=9.930 E(IMPR)=21.186 E(VDW )=55.117 E(ELEC)=156.594 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=7.191 | | 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] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.01664 -0.00216 -0.00487 ang. mom. [amu A/ps] : 36070.39537 151341.15889 -85512.79629 kin. ener. [Kcal/mol] : 0.10872 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9212.918 E(kin)=5298.547 temperature=298.300 | | Etotal =-14511.465 grad(E)=27.990 E(BOND)=2050.748 E(ANGL)=1578.756 | | E(DIHE)=2880.523 E(IMPR)=450.071 E(VDW )=800.492 E(ELEC)=-22358.067 | | E(HARM)=0.000 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=72.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9861.497 E(kin)=5288.945 temperature=297.759 | | Etotal =-15150.442 grad(E)=27.131 E(BOND)=1996.891 E(ANGL)=1478.003 | | E(DIHE)=2871.244 E(IMPR)=296.269 E(VDW )=761.548 E(ELEC)=-22646.936 | | E(HARM)=0.000 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=80.415 | | 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)=-9608.788 E(kin)=5407.944 temperature=304.458 | | Etotal =-15016.732 grad(E)=27.196 E(BOND)=1962.836 E(ANGL)=1511.398 | | E(DIHE)=2882.374 E(IMPR)=304.626 E(VDW )=765.550 E(ELEC)=-22535.252 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=78.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.988 E(kin)=56.249 temperature=3.167 | | Etotal =184.689 grad(E)=0.324 E(BOND)=44.668 E(ANGL)=37.414 | | E(DIHE)=8.670 E(IMPR)=27.177 E(VDW )=11.832 E(ELEC)=98.790 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=4.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9911.516 E(kin)=5330.085 temperature=300.075 | | Etotal =-15241.601 grad(E)=27.000 E(BOND)=1977.602 E(ANGL)=1472.506 | | E(DIHE)=2890.266 E(IMPR)=275.356 E(VDW )=853.844 E(ELEC)=-22814.861 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=92.654 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9878.949 E(kin)=5335.954 temperature=300.405 | | Etotal =-15214.903 grad(E)=26.836 E(BOND)=1929.527 E(ANGL)=1475.154 | | E(DIHE)=2880.233 E(IMPR)=288.219 E(VDW )=793.737 E(ELEC)=-22679.727 | | E(HARM)=0.000 E(CDIH)=12.113 E(NCS )=0.000 E(NOE )=85.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.749 E(kin)=29.052 temperature=1.636 | | Etotal =32.280 grad(E)=0.139 E(BOND)=33.217 E(ANGL)=21.768 | | E(DIHE)=7.636 E(IMPR)=10.962 E(VDW )=27.003 E(ELEC)=42.343 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=5.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9743.869 E(kin)=5371.949 temperature=302.432 | | Etotal =-15115.818 grad(E)=27.016 E(BOND)=1946.182 E(ANGL)=1493.276 | | E(DIHE)=2881.304 E(IMPR)=296.423 E(VDW )=779.643 E(ELEC)=-22607.489 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=82.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.615 E(kin)=57.442 temperature=3.234 | | Etotal =165.511 grad(E)=0.307 E(BOND)=42.739 E(ANGL)=35.570 | | E(DIHE)=8.239 E(IMPR)=22.286 E(VDW )=25.164 E(ELEC)=104.854 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10050.095 E(kin)=5315.730 temperature=299.267 | | Etotal =-15365.825 grad(E)=26.738 E(BOND)=1951.711 E(ANGL)=1446.278 | | E(DIHE)=2872.607 E(IMPR)=301.156 E(VDW )=911.204 E(ELEC)=-22950.359 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=94.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9963.829 E(kin)=5345.260 temperature=300.929 | | Etotal =-15309.089 grad(E)=26.724 E(BOND)=1926.140 E(ANGL)=1451.796 | | E(DIHE)=2874.520 E(IMPR)=286.657 E(VDW )=942.901 E(ELEC)=-22893.706 | | E(HARM)=0.000 E(CDIH)=11.905 E(NCS )=0.000 E(NOE )=90.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.336 E(kin)=38.444 temperature=2.164 | | Etotal =58.398 grad(E)=0.219 E(BOND)=34.020 E(ANGL)=28.400 | | E(DIHE)=6.254 E(IMPR)=14.306 E(VDW )=48.134 E(ELEC)=72.620 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=8.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9817.189 E(kin)=5363.053 temperature=301.931 | | Etotal =-15180.241 grad(E)=26.919 E(BOND)=1939.501 E(ANGL)=1479.449 | | E(DIHE)=2879.042 E(IMPR)=293.168 E(VDW )=834.063 E(ELEC)=-22702.895 | | E(HARM)=0.000 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=85.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.628 E(kin)=53.392 temperature=3.006 | | Etotal =166.434 grad(E)=0.313 E(BOND)=41.144 E(ANGL)=38.661 | | E(DIHE)=8.278 E(IMPR)=20.507 E(VDW )=84.364 E(ELEC)=165.203 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=7.969 | | 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 779362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10046.710 E(kin)=5354.624 temperature=301.457 | | Etotal =-15401.334 grad(E)=26.513 E(BOND)=1964.754 E(ANGL)=1412.623 | | E(DIHE)=2900.885 E(IMPR)=272.218 E(VDW )=964.662 E(ELEC)=-23026.424 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=92.595 | | 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)=-10056.905 E(kin)=5328.758 temperature=300.000 | | Etotal =-15385.663 grad(E)=26.646 E(BOND)=1925.171 E(ANGL)=1446.586 | | E(DIHE)=2886.732 E(IMPR)=282.601 E(VDW )=943.159 E(ELEC)=-22970.608 | | E(HARM)=0.000 E(CDIH)=13.149 E(NCS )=0.000 E(NOE )=87.548 | | 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)=9.832 E(kin)=29.590 temperature=1.666 | | Etotal =30.853 grad(E)=0.239 E(BOND)=39.016 E(ANGL)=25.572 | | E(DIHE)=7.190 E(IMPR)=7.012 E(VDW )=28.526 E(ELEC)=45.526 | | E(HARM)=0.000 E(CDIH)=2.967 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 200 steps ----------------------------- | E(kin)+E(total)=-9877.118 E(kin)=5354.479 temperature=301.448 | | Etotal =-15231.597 grad(E)=26.851 E(BOND)=1935.919 E(ANGL)=1471.233 | | E(DIHE)=2880.965 E(IMPR)=290.526 E(VDW )=861.337 E(ELEC)=-22769.823 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=85.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.488 E(kin)=50.768 temperature=2.858 | | Etotal =170.074 grad(E)=0.319 E(BOND)=41.093 E(ANGL)=38.562 | | E(DIHE)=8.683 E(IMPR)=18.672 E(VDW )=88.165 E(ELEC)=185.541 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=7.257 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00807 0.03578 0.01750 ang. mom. [amu A/ps] : 117252.88979 287226.89920 -54135.96251 kin. ener. [Kcal/mol] : 0.58815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10278.453 E(kin)=5019.522 temperature=282.591 | | Etotal =-15297.976 grad(E)=26.723 E(BOND)=1935.049 E(ANGL)=1456.919 | | E(DIHE)=2900.885 E(IMPR)=360.985 E(VDW )=964.662 E(ELEC)=-23026.424 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=92.595 | | 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 781177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10951.388 E(kin)=4906.968 temperature=276.254 | | Etotal =-15858.356 grad(E)=25.752 E(BOND)=1880.031 E(ANGL)=1305.440 | | E(DIHE)=2890.336 E(IMPR)=291.078 E(VDW )=884.096 E(ELEC)=-23211.014 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=93.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10702.312 E(kin)=4965.194 temperature=279.532 | | Etotal =-15667.506 grad(E)=25.889 E(BOND)=1844.175 E(ANGL)=1373.512 | | E(DIHE)=2891.021 E(IMPR)=289.386 E(VDW )=919.775 E(ELEC)=-23083.761 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=88.115 | | 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)=183.053 E(kin)=46.275 temperature=2.605 | | Etotal =147.933 grad(E)=0.290 E(BOND)=39.741 E(ANGL)=42.610 | | E(DIHE)=7.240 E(IMPR)=14.277 E(VDW )=29.485 E(ELEC)=75.610 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11085.122 E(kin)=4878.158 temperature=274.632 | | Etotal =-15963.280 grad(E)=25.302 E(BOND)=1841.080 E(ANGL)=1283.802 | | E(DIHE)=2866.609 E(IMPR)=283.934 E(VDW )=978.346 E(ELEC)=-23310.718 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=82.343 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11052.902 E(kin)=4899.664 temperature=275.843 | | Etotal =-15952.565 grad(E)=25.411 E(BOND)=1805.167 E(ANGL)=1315.618 | | E(DIHE)=2879.044 E(IMPR)=271.964 E(VDW )=947.339 E(ELEC)=-23269.256 | | E(HARM)=0.000 E(CDIH)=12.249 E(NCS )=0.000 E(NOE )=85.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.905 E(kin)=26.802 temperature=1.509 | | Etotal =31.210 grad(E)=0.107 E(BOND)=36.278 E(ANGL)=16.601 | | E(DIHE)=9.278 E(IMPR)=12.263 E(VDW )=18.892 E(ELEC)=43.753 | | E(HARM)=0.000 E(CDIH)=2.601 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)=-10877.607 E(kin)=4932.429 temperature=277.688 | | Etotal =-15810.036 grad(E)=25.650 E(BOND)=1824.671 E(ANGL)=1344.565 | | E(DIHE)=2885.032 E(IMPR)=280.675 E(VDW )=933.557 E(ELEC)=-23176.509 | | E(HARM)=0.000 E(CDIH)=11.260 E(NCS )=0.000 E(NOE )=86.712 | | 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 100 steps ----------------------- | E(kin)+E(total)=219.547 E(kin)=50.034 temperature=2.817 | | Etotal =178.168 grad(E)=0.324 E(BOND)=42.756 E(ANGL)=43.400 | | E(DIHE)=10.252 E(IMPR)=15.905 E(VDW )=28.339 E(ELEC)=111.434 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11184.568 E(kin)=4870.861 temperature=274.221 | | Etotal =-16055.429 grad(E)=25.246 E(BOND)=1825.919 E(ANGL)=1292.403 | | E(DIHE)=2871.352 E(IMPR)=264.351 E(VDW )=981.365 E(ELEC)=-23397.962 | | E(HARM)=0.000 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=96.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11119.092 E(kin)=4896.984 temperature=275.692 | | Etotal =-16016.076 grad(E)=25.309 E(BOND)=1808.812 E(ANGL)=1314.736 | | E(DIHE)=2873.585 E(IMPR)=270.325 E(VDW )=936.786 E(ELEC)=-23321.671 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=90.876 | | 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)=41.506 E(kin)=21.500 temperature=1.210 | | Etotal =48.932 grad(E)=0.123 E(BOND)=30.143 E(ANGL)=25.758 | | E(DIHE)=8.150 E(IMPR)=8.806 E(VDW )=22.762 E(ELEC)=59.514 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=7.590 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10958.102 E(kin)=4920.614 temperature=277.022 | | Etotal =-15878.716 grad(E)=25.536 E(BOND)=1819.385 E(ANGL)=1334.622 | | E(DIHE)=2881.217 E(IMPR)=277.225 E(VDW )=934.634 E(ELEC)=-23224.896 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=88.100 | | 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 150 steps ----------------------- | E(kin)+E(total)=213.699 E(kin)=45.850 temperature=2.581 | | Etotal =177.185 grad(E)=0.318 E(BOND)=39.718 E(ANGL)=40.922 | | E(DIHE)=11.015 E(IMPR)=14.775 E(VDW )=26.654 E(ELEC)=118.919 | | E(HARM)=0.000 E(CDIH)=2.702 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 782859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11154.353 E(kin)=4909.429 temperature=276.393 | | Etotal =-16063.781 grad(E)=25.104 E(BOND)=1805.686 E(ANGL)=1307.085 | | E(DIHE)=2886.368 E(IMPR)=280.533 E(VDW )=1109.857 E(ELEC)=-23544.942 | | E(HARM)=0.000 E(CDIH)=9.786 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11166.337 E(kin)=4881.408 temperature=274.815 | | Etotal =-16047.745 grad(E)=25.244 E(BOND)=1809.736 E(ANGL)=1309.303 | | E(DIHE)=2883.416 E(IMPR)=269.675 E(VDW )=1043.249 E(ELEC)=-23456.121 | | E(HARM)=0.000 E(CDIH)=9.621 E(NCS )=0.000 E(NOE )=83.375 | | 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)=21.297 E(kin)=33.516 temperature=1.887 | | Etotal =35.749 grad(E)=0.122 E(BOND)=38.975 E(ANGL)=17.665 | | E(DIHE)=8.543 E(IMPR)=16.301 E(VDW )=43.346 E(ELEC)=81.233 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=4.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11010.161 E(kin)=4910.812 temperature=276.471 | | Etotal =-15920.973 grad(E)=25.463 E(BOND)=1816.973 E(ANGL)=1328.292 | | E(DIHE)=2881.767 E(IMPR)=275.338 E(VDW )=961.787 E(ELEC)=-23282.702 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=86.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.141 E(kin)=46.322 temperature=2.608 | | Etotal =170.946 grad(E)=0.309 E(BOND)=39.753 E(ANGL)=38.133 | | E(DIHE)=10.496 E(IMPR)=15.519 E(VDW )=56.697 E(ELEC)=149.267 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : -0.00087 -0.03809 -0.00834 ang. mom. [amu A/ps] : 273783.55087 74246.64524-153168.45374 kin. ener. [Kcal/mol] : 0.54160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11551.965 E(kin)=4413.006 temperature=248.445 | | Etotal =-15964.971 grad(E)=25.414 E(BOND)=1779.698 E(ANGL)=1346.901 | | E(DIHE)=2886.368 E(IMPR)=365.516 E(VDW )=1109.857 E(ELEC)=-23544.942 | | E(HARM)=0.000 E(CDIH)=9.786 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 | ------------------------------------------------------------------------------- NBONDS: found 783960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12105.645 E(kin)=4440.047 temperature=249.967 | | Etotal =-16545.692 grad(E)=24.288 E(BOND)=1714.328 E(ANGL)=1224.559 | | E(DIHE)=2887.796 E(IMPR)=249.379 E(VDW )=1065.364 E(ELEC)=-23788.011 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=92.413 | | 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)=-11877.886 E(kin)=4508.558 temperature=253.824 | | Etotal =-16386.445 grad(E)=24.546 E(BOND)=1719.831 E(ANGL)=1247.707 | | E(DIHE)=2878.180 E(IMPR)=264.746 E(VDW )=1044.571 E(ELEC)=-23640.754 | | E(HARM)=0.000 E(CDIH)=9.668 E(NCS )=0.000 E(NOE )=89.607 | | 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 50 steps ----------------------- | E(kin)+E(total)=167.952 E(kin)=34.765 temperature=1.957 | | Etotal =145.595 grad(E)=0.257 E(BOND)=26.446 E(ANGL)=31.172 | | E(DIHE)=5.798 E(IMPR)=21.503 E(VDW )=40.303 E(ELEC)=56.097 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=3.138 | | 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 783871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12113.487 E(kin)=4436.133 temperature=249.747 | | Etotal =-16549.620 grad(E)=24.518 E(BOND)=1722.849 E(ANGL)=1219.843 | | E(DIHE)=2870.981 E(IMPR)=256.957 E(VDW )=1011.366 E(ELEC)=-23735.801 | | E(HARM)=0.000 E(CDIH)=11.101 E(NCS )=0.000 E(NOE )=93.084 | | 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)=-12108.229 E(kin)=4442.286 temperature=250.093 | | Etotal =-16550.515 grad(E)=24.250 E(BOND)=1696.725 E(ANGL)=1225.246 | | E(DIHE)=2871.499 E(IMPR)=260.448 E(VDW )=1042.082 E(ELEC)=-23746.432 | | E(HARM)=0.000 E(CDIH)=10.514 E(NCS )=0.000 E(NOE )=89.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.425 E(kin)=19.900 temperature=1.120 | | Etotal =22.297 grad(E)=0.172 E(BOND)=22.351 E(ANGL)=21.511 | | E(DIHE)=6.233 E(IMPR)=10.030 E(VDW )=33.194 E(ELEC)=30.023 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=5.261 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11993.058 E(kin)=4475.422 temperature=251.959 | | Etotal =-16468.480 grad(E)=24.398 E(BOND)=1708.278 E(ANGL)=1236.476 | | E(DIHE)=2874.840 E(IMPR)=262.597 E(VDW )=1043.326 E(ELEC)=-23693.593 | | E(HARM)=0.000 E(CDIH)=10.091 E(NCS )=0.000 E(NOE )=89.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.598 E(kin)=43.592 temperature=2.454 | | Etotal =132.579 grad(E)=0.264 E(BOND)=27.073 E(ANGL)=29.040 | | E(DIHE)=6.885 E(IMPR)=16.915 E(VDW )=36.941 E(ELEC)=69.398 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=4.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12166.497 E(kin)=4451.844 temperature=250.632 | | Etotal =-16618.342 grad(E)=24.281 E(BOND)=1712.230 E(ANGL)=1200.088 | | E(DIHE)=2864.681 E(IMPR)=264.954 E(VDW )=1099.142 E(ELEC)=-23853.117 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=87.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12114.674 E(kin)=4447.319 temperature=250.377 | | Etotal =-16561.993 grad(E)=24.228 E(BOND)=1692.601 E(ANGL)=1222.855 | | E(DIHE)=2876.693 E(IMPR)=257.062 E(VDW )=1031.879 E(ELEC)=-23739.362 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=85.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.623 E(kin)=23.267 temperature=1.310 | | Etotal =35.055 grad(E)=0.153 E(BOND)=20.130 E(ANGL)=23.106 | | E(DIHE)=5.849 E(IMPR)=6.508 E(VDW )=28.267 E(ELEC)=43.136 | | E(HARM)=0.000 E(CDIH)=2.714 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12033.596 E(kin)=4466.055 temperature=251.432 | | Etotal =-16499.651 grad(E)=24.342 E(BOND)=1703.052 E(ANGL)=1231.936 | | E(DIHE)=2875.457 E(IMPR)=260.752 E(VDW )=1039.511 E(ELEC)=-23708.849 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=88.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.255 E(kin)=40.284 temperature=2.268 | | Etotal =118.622 grad(E)=0.246 E(BOND)=26.045 E(ANGL)=27.954 | | E(DIHE)=6.616 E(IMPR)=14.549 E(VDW )=34.716 E(ELEC)=65.548 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12171.844 E(kin)=4483.088 temperature=252.391 | | Etotal =-16654.932 grad(E)=24.081 E(BOND)=1674.441 E(ANGL)=1236.360 | | E(DIHE)=2877.510 E(IMPR)=247.306 E(VDW )=1108.967 E(ELEC)=-23895.978 | | E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=85.576 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12181.379 E(kin)=4441.420 temperature=250.045 | | Etotal =-16622.800 grad(E)=24.125 E(BOND)=1692.805 E(ANGL)=1215.550 | | E(DIHE)=2874.325 E(IMPR)=255.250 E(VDW )=1102.726 E(ELEC)=-23860.922 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=88.949 | | 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)=19.085 E(kin)=28.116 temperature=1.583 | | Etotal =32.136 grad(E)=0.186 E(BOND)=29.654 E(ANGL)=23.848 | | E(DIHE)=6.587 E(IMPR)=8.401 E(VDW )=10.209 E(ELEC)=22.315 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12070.542 E(kin)=4459.896 temperature=251.085 | | Etotal =-16530.438 grad(E)=24.288 E(BOND)=1700.490 E(ANGL)=1227.840 | | E(DIHE)=2875.174 E(IMPR)=259.376 E(VDW )=1055.315 E(ELEC)=-23746.867 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=88.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.001 E(kin)=39.096 temperature=2.201 | | Etotal =116.855 grad(E)=0.251 E(BOND)=27.354 E(ANGL)=27.903 | | E(DIHE)=6.627 E(IMPR)=13.493 E(VDW )=40.979 E(ELEC)=87.653 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : -0.01511 -0.02019 0.02807 ang. mom. [amu A/ps] : -19525.65817-265953.99011 222477.09183 kin. ener. [Kcal/mol] : 0.50702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12584.413 E(kin)=3973.433 temperature=223.698 | | Etotal =-16557.846 grad(E)=24.617 E(BOND)=1649.737 E(ANGL)=1277.991 | | E(DIHE)=2877.510 E(IMPR)=327.466 E(VDW )=1108.967 E(ELEC)=-23895.978 | | E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=85.576 | | 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 787857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13040.411 E(kin)=4025.197 temperature=226.612 | | Etotal =-17065.608 grad(E)=23.934 E(BOND)=1596.684 E(ANGL)=1160.654 | | E(DIHE)=2871.979 E(IMPR)=239.651 E(VDW )=1148.143 E(ELEC)=-24191.793 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=97.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12876.458 E(kin)=4053.523 temperature=228.207 | | Etotal =-16929.981 grad(E)=24.042 E(BOND)=1626.073 E(ANGL)=1161.359 | | E(DIHE)=2878.114 E(IMPR)=253.052 E(VDW )=1116.341 E(ELEC)=-24066.026 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=91.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.904 E(kin)=39.110 temperature=2.202 | | Etotal =125.933 grad(E)=0.264 E(BOND)=34.333 E(ANGL)=39.197 | | E(DIHE)=4.884 E(IMPR)=14.834 E(VDW )=46.235 E(ELEC)=107.815 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=4.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13140.550 E(kin)=4031.820 temperature=226.985 | | Etotal =-17172.371 grad(E)=23.637 E(BOND)=1592.437 E(ANGL)=1151.747 | | E(DIHE)=2874.811 E(IMPR)=241.614 E(VDW )=1136.860 E(ELEC)=-24266.486 | | E(HARM)=0.000 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=87.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13086.029 E(kin)=4008.873 temperature=225.693 | | Etotal =-17094.903 grad(E)=23.744 E(BOND)=1611.628 E(ANGL)=1130.167 | | E(DIHE)=2876.913 E(IMPR)=246.849 E(VDW )=1127.222 E(ELEC)=-24183.151 | | E(HARM)=0.000 E(CDIH)=10.528 E(NCS )=0.000 E(NOE )=84.942 | | 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)=24.957 E(kin)=23.611 temperature=1.329 | | Etotal =36.814 grad(E)=0.182 E(BOND)=27.538 E(ANGL)=21.564 | | E(DIHE)=5.372 E(IMPR)=8.689 E(VDW )=8.006 E(ELEC)=35.845 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=5.846 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12981.244 E(kin)=4031.198 temperature=226.950 | | Etotal =-17012.442 grad(E)=23.893 E(BOND)=1618.850 E(ANGL)=1145.763 | | E(DIHE)=2877.514 E(IMPR)=249.950 E(VDW )=1121.782 E(ELEC)=-24124.589 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=88.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.591 E(kin)=39.267 temperature=2.211 | | Etotal =124.125 grad(E)=0.272 E(BOND)=31.948 E(ANGL)=35.270 | | E(DIHE)=5.169 E(IMPR)=12.546 E(VDW )=33.623 E(ELEC)=99.418 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13234.925 E(kin)=4039.643 temperature=227.425 | | Etotal =-17274.568 grad(E)=23.467 E(BOND)=1562.968 E(ANGL)=1127.217 | | E(DIHE)=2875.866 E(IMPR)=229.585 E(VDW )=1136.348 E(ELEC)=-24303.431 | | E(HARM)=0.000 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=89.438 | | 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)=-13193.388 E(kin)=4008.636 temperature=225.680 | | Etotal =-17202.024 grad(E)=23.568 E(BOND)=1596.023 E(ANGL)=1122.340 | | E(DIHE)=2872.098 E(IMPR)=234.839 E(VDW )=1109.141 E(ELEC)=-24230.103 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=84.337 | | 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)=20.347 E(kin)=19.262 temperature=1.084 | | Etotal =27.958 grad(E)=0.154 E(BOND)=24.791 E(ANGL)=17.211 | | E(DIHE)=3.970 E(IMPR)=7.692 E(VDW )=18.301 E(ELEC)=42.062 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13051.958 E(kin)=4023.678 temperature=226.526 | | Etotal =-17075.636 grad(E)=23.785 E(BOND)=1611.241 E(ANGL)=1137.955 | | E(DIHE)=2875.708 E(IMPR)=244.913 E(VDW )=1117.568 E(ELEC)=-24159.760 | | E(HARM)=0.000 E(CDIH)=9.809 E(NCS )=0.000 E(NOE )=86.929 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.926 E(kin)=35.563 temperature=2.002 | | Etotal =136.084 grad(E)=0.284 E(BOND)=31.641 E(ANGL)=32.403 | | E(DIHE)=5.439 E(IMPR)=13.244 E(VDW )=30.013 E(ELEC)=98.251 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=6.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13262.365 E(kin)=3985.349 temperature=224.369 | | Etotal =-17247.714 grad(E)=23.435 E(BOND)=1591.589 E(ANGL)=1112.360 | | E(DIHE)=2879.732 E(IMPR)=254.484 E(VDW )=1206.898 E(ELEC)=-24388.982 | | E(HARM)=0.000 E(CDIH)=7.539 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13275.628 E(kin)=3998.369 temperature=225.102 | | Etotal =-17273.997 grad(E)=23.453 E(BOND)=1595.028 E(ANGL)=1106.820 | | E(DIHE)=2882.992 E(IMPR)=244.042 E(VDW )=1201.630 E(ELEC)=-24405.343 | | E(HARM)=0.000 E(CDIH)=9.869 E(NCS )=0.000 E(NOE )=90.964 | | 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)=18.753 E(kin)=21.904 temperature=1.233 | | Etotal =25.730 grad(E)=0.148 E(BOND)=27.671 E(ANGL)=18.605 | | E(DIHE)=4.558 E(IMPR)=9.712 E(VDW )=37.882 E(ELEC)=57.371 | | E(HARM)=0.000 E(CDIH)=1.892 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)=-13107.876 E(kin)=4017.350 temperature=226.170 | | Etotal =-17125.226 grad(E)=23.702 E(BOND)=1607.188 E(ANGL)=1130.171 | | E(DIHE)=2877.529 E(IMPR)=244.695 E(VDW )=1138.584 E(ELEC)=-24221.156 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=87.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.557 E(kin)=34.476 temperature=1.941 | | Etotal =146.398 grad(E)=0.294 E(BOND)=31.489 E(ANGL)=32.493 | | E(DIHE)=6.110 E(IMPR)=12.461 E(VDW )=48.573 E(ELEC)=139.180 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=5.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.01432 0.02824 0.01619 ang. mom. [amu A/ps] : -47740.95798-166799.88513 -4048.01417 kin. ener. [Kcal/mol] : 0.45030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13643.052 E(kin)=3572.467 temperature=201.124 | | Etotal =-17215.519 grad(E)=23.552 E(BOND)=1567.134 E(ANGL)=1148.045 | | E(DIHE)=2879.732 E(IMPR)=275.449 E(VDW )=1206.898 E(ELEC)=-24388.982 | | E(HARM)=0.000 E(CDIH)=7.539 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 | ------------------------------------------------------------------------------- NBONDS: found 792499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14162.682 E(kin)=3571.585 temperature=201.074 | | Etotal =-17734.268 grad(E)=22.481 E(BOND)=1526.876 E(ANGL)=1037.918 | | E(DIHE)=2878.661 E(IMPR)=212.260 E(VDW )=1201.613 E(ELEC)=-24685.933 | | E(HARM)=0.000 E(CDIH)=8.721 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13955.380 E(kin)=3615.965 temperature=203.573 | | Etotal =-17571.346 grad(E)=22.756 E(BOND)=1552.989 E(ANGL)=1059.686 | | E(DIHE)=2883.460 E(IMPR)=233.536 E(VDW )=1179.760 E(ELEC)=-24577.024 | | E(HARM)=0.000 E(CDIH)=9.332 E(NCS )=0.000 E(NOE )=86.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.284 E(kin)=34.267 temperature=1.929 | | Etotal =145.102 grad(E)=0.274 E(BOND)=27.328 E(ANGL)=35.329 | | E(DIHE)=6.743 E(IMPR)=12.540 E(VDW )=9.439 E(ELEC)=85.335 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=2.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14307.595 E(kin)=3533.289 temperature=198.918 | | Etotal =-17840.885 grad(E)=22.389 E(BOND)=1503.844 E(ANGL)=1016.002 | | E(DIHE)=2865.801 E(IMPR)=229.312 E(VDW )=1304.582 E(ELEC)=-24856.270 | | E(HARM)=0.000 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=86.302 | | 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)=-14229.429 E(kin)=3569.420 temperature=200.953 | | Etotal =-17798.849 grad(E)=22.343 E(BOND)=1522.941 E(ANGL)=1010.415 | | E(DIHE)=2869.236 E(IMPR)=221.829 E(VDW )=1251.409 E(ELEC)=-24767.925 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=85.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.100 E(kin)=19.768 temperature=1.113 | | Etotal =41.405 grad(E)=0.103 E(BOND)=20.827 E(ANGL)=19.169 | | E(DIHE)=6.306 E(IMPR)=7.825 E(VDW )=28.230 E(ELEC)=53.479 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=4.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14092.405 E(kin)=3592.693 temperature=202.263 | | Etotal =-17685.098 grad(E)=22.550 E(BOND)=1537.965 E(ANGL)=1035.051 | | E(DIHE)=2876.348 E(IMPR)=227.682 E(VDW )=1215.584 E(ELEC)=-24672.474 | | E(HARM)=0.000 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=86.042 | | 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 100 steps ----------------------- | E(kin)+E(total)=181.800 E(kin)=36.389 temperature=2.049 | | Etotal =155.961 grad(E)=0.293 E(BOND)=28.566 E(ANGL)=37.613 | | E(DIHE)=9.654 E(IMPR)=11.980 E(VDW )=41.550 E(ELEC)=119.087 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14363.672 E(kin)=3577.498 temperature=201.407 | | Etotal =-17941.170 grad(E)=22.319 E(BOND)=1532.023 E(ANGL)=999.803 | | E(DIHE)=2870.655 E(IMPR)=214.608 E(VDW )=1301.646 E(ELEC)=-24964.564 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=97.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14303.418 E(kin)=3560.876 temperature=200.471 | | Etotal =-17864.294 grad(E)=22.231 E(BOND)=1521.171 E(ANGL)=1004.407 | | E(DIHE)=2864.391 E(IMPR)=222.787 E(VDW )=1316.119 E(ELEC)=-24890.112 | | E(HARM)=0.000 E(CDIH)=9.002 E(NCS )=0.000 E(NOE )=87.942 | | 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)=26.159 E(kin)=28.884 temperature=1.626 | | Etotal =44.252 grad(E)=0.196 E(BOND)=20.357 E(ANGL)=17.144 | | E(DIHE)=4.996 E(IMPR)=8.429 E(VDW )=28.255 E(ELEC)=56.801 | | E(HARM)=0.000 E(CDIH)=1.548 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14162.743 E(kin)=3582.087 temperature=201.666 | | Etotal =-17744.830 grad(E)=22.443 E(BOND)=1532.367 E(ANGL)=1024.836 | | E(DIHE)=2872.362 E(IMPR)=226.050 E(VDW )=1249.096 E(ELEC)=-24745.020 | | E(HARM)=0.000 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=86.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.324 E(kin)=37.226 temperature=2.096 | | Etotal =154.934 grad(E)=0.304 E(BOND)=27.292 E(ANGL)=35.352 | | E(DIHE)=10.111 E(IMPR)=11.166 E(VDW )=60.523 E(ELEC)=145.106 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=4.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14362.603 E(kin)=3533.030 temperature=198.904 | | Etotal =-17895.633 grad(E)=22.150 E(BOND)=1500.263 E(ANGL)=1005.780 | | E(DIHE)=2864.671 E(IMPR)=223.024 E(VDW )=1256.369 E(ELEC)=-24850.831 | | E(HARM)=0.000 E(CDIH)=9.332 E(NCS )=0.000 E(NOE )=95.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14378.019 E(kin)=3550.662 temperature=199.896 | | Etotal =-17928.681 grad(E)=22.142 E(BOND)=1508.407 E(ANGL)=1007.921 | | E(DIHE)=2872.921 E(IMPR)=225.249 E(VDW )=1303.913 E(ELEC)=-24944.072 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=86.747 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.090 E(kin)=25.587 temperature=1.441 | | Etotal =27.415 grad(E)=0.239 E(BOND)=18.298 E(ANGL)=20.165 | | E(DIHE)=5.852 E(IMPR)=7.589 E(VDW )=34.475 E(ELEC)=39.368 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=5.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14216.562 E(kin)=3574.231 temperature=201.223 | | Etotal =-17790.793 grad(E)=22.368 E(BOND)=1526.377 E(ANGL)=1020.607 | | E(DIHE)=2872.502 E(IMPR)=225.850 E(VDW )=1262.800 E(ELEC)=-24794.783 | | E(HARM)=0.000 E(CDIH)=9.161 E(NCS )=0.000 E(NOE )=86.693 | | 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 200 steps ----------------------- | E(kin)+E(total)=181.198 E(kin)=37.258 temperature=2.098 | | Etotal =156.618 grad(E)=0.317 E(BOND)=27.386 E(ANGL)=33.055 | | E(DIHE)=9.235 E(IMPR)=10.394 E(VDW )=60.065 E(ELEC)=153.650 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=4.612 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.01319 0.01007 0.01027 ang. mom. [amu A/ps] :-112228.80970 418202.59226 -71360.90944 kin. ener. [Kcal/mol] : 0.13565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14720.161 E(kin)=3150.350 temperature=177.360 | | Etotal =-17870.510 grad(E)=22.224 E(BOND)=1479.424 E(ANGL)=1040.479 | | E(DIHE)=2864.671 E(IMPR)=234.287 E(VDW )=1256.369 E(ELEC)=-24850.831 | | E(HARM)=0.000 E(CDIH)=9.332 E(NCS )=0.000 E(NOE )=95.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15209.484 E(kin)=3143.221 temperature=176.958 | | Etotal =-18352.705 grad(E)=21.068 E(BOND)=1416.391 E(ANGL)=904.380 | | E(DIHE)=2864.678 E(IMPR)=204.375 E(VDW )=1254.319 E(ELEC)=-25084.017 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=81.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15042.898 E(kin)=3168.013 temperature=178.354 | | Etotal =-18210.911 grad(E)=21.269 E(BOND)=1433.439 E(ANGL)=936.644 | | E(DIHE)=2866.398 E(IMPR)=210.804 E(VDW )=1228.001 E(ELEC)=-24981.358 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=85.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.555 E(kin)=37.369 temperature=2.104 | | Etotal =117.947 grad(E)=0.272 E(BOND)=23.937 E(ANGL)=34.205 | | E(DIHE)=4.246 E(IMPR)=9.457 E(VDW )=21.025 E(ELEC)=63.851 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=2.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15308.323 E(kin)=3098.097 temperature=174.418 | | Etotal =-18406.420 grad(E)=20.842 E(BOND)=1427.207 E(ANGL)=932.326 | | E(DIHE)=2860.480 E(IMPR)=184.139 E(VDW )=1308.515 E(ELEC)=-25209.921 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=77.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15276.958 E(kin)=3119.298 temperature=175.611 | | Etotal =-18396.256 grad(E)=20.866 E(BOND)=1413.218 E(ANGL)=903.491 | | E(DIHE)=2864.123 E(IMPR)=198.804 E(VDW )=1330.699 E(ELEC)=-25203.014 | | E(HARM)=0.000 E(CDIH)=10.127 E(NCS )=0.000 E(NOE )=86.298 | | 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)=23.605 E(kin)=20.156 temperature=1.135 | | Etotal =23.271 grad(E)=0.147 E(BOND)=20.347 E(ANGL)=20.192 | | E(DIHE)=3.189 E(IMPR)=5.909 E(VDW )=39.687 E(ELEC)=56.070 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=4.414 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15159.928 E(kin)=3143.656 temperature=176.983 | | Etotal =-18303.583 grad(E)=21.068 E(BOND)=1423.328 E(ANGL)=920.067 | | E(DIHE)=2865.260 E(IMPR)=204.804 E(VDW )=1279.350 E(ELEC)=-25092.186 | | E(HARM)=0.000 E(CDIH)=9.668 E(NCS )=0.000 E(NOE )=86.126 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.142 E(kin)=38.661 temperature=2.177 | | Etotal =125.757 grad(E)=0.297 E(BOND)=24.407 E(ANGL)=32.614 | | E(DIHE)=3.923 E(IMPR)=9.908 E(VDW )=60.376 E(ELEC)=126.068 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=3.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15293.397 E(kin)=3128.710 temperature=176.141 | | Etotal =-18422.107 grad(E)=20.926 E(BOND)=1396.857 E(ANGL)=897.562 | | E(DIHE)=2868.027 E(IMPR)=201.925 E(VDW )=1357.110 E(ELEC)=-25239.882 | | E(HARM)=0.000 E(CDIH)=12.583 E(NCS )=0.000 E(NOE )=83.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15314.971 E(kin)=3107.800 temperature=174.964 | | Etotal =-18422.772 grad(E)=20.767 E(BOND)=1409.364 E(ANGL)=912.714 | | E(DIHE)=2862.710 E(IMPR)=200.075 E(VDW )=1309.448 E(ELEC)=-25211.756 | | E(HARM)=0.000 E(CDIH)=10.840 E(NCS )=0.000 E(NOE )=83.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.061 E(kin)=18.118 temperature=1.020 | | Etotal =23.273 grad(E)=0.137 E(BOND)=17.294 E(ANGL)=15.844 | | E(DIHE)=3.767 E(IMPR)=7.747 E(VDW )=27.828 E(ELEC)=27.850 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15211.609 E(kin)=3131.704 temperature=176.310 | | Etotal =-18343.313 grad(E)=20.967 E(BOND)=1418.673 E(ANGL)=917.616 | | E(DIHE)=2864.410 E(IMPR)=203.227 E(VDW )=1289.383 E(ELEC)=-25132.043 | | E(HARM)=0.000 E(CDIH)=10.058 E(NCS )=0.000 E(NOE )=85.362 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.662 E(kin)=37.303 temperature=2.100 | | Etotal =117.816 grad(E)=0.292 E(BOND)=23.242 E(ANGL)=28.369 | | E(DIHE)=4.054 E(IMPR)=9.509 E(VDW )=53.755 E(ELEC)=118.453 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=4.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15345.985 E(kin)=3097.766 temperature=174.399 | | Etotal =-18443.751 grad(E)=20.712 E(BOND)=1385.047 E(ANGL)=896.005 | | E(DIHE)=2868.424 E(IMPR)=211.000 E(VDW )=1383.995 E(ELEC)=-25284.062 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=87.932 | | 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)=-15335.939 E(kin)=3113.730 temperature=175.298 | | Etotal =-18449.669 grad(E)=20.741 E(BOND)=1406.742 E(ANGL)=903.529 | | E(DIHE)=2871.541 E(IMPR)=201.022 E(VDW )=1378.100 E(ELEC)=-25303.014 | | E(HARM)=0.000 E(CDIH)=10.387 E(NCS )=0.000 E(NOE )=82.023 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.825 E(kin)=15.291 temperature=0.861 | | Etotal =16.186 grad(E)=0.121 E(BOND)=18.239 E(ANGL)=12.750 | | E(DIHE)=6.732 E(IMPR)=6.212 E(VDW )=17.530 E(ELEC)=26.805 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=4.242 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15242.691 E(kin)=3127.210 temperature=176.057 | | Etotal =-18369.902 grad(E)=20.911 E(BOND)=1415.691 E(ANGL)=914.094 | | E(DIHE)=2866.193 E(IMPR)=202.676 E(VDW )=1311.562 E(ELEC)=-25174.785 | | E(HARM)=0.000 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=84.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.745 E(kin)=34.098 temperature=1.920 | | Etotal =112.236 grad(E)=0.278 E(BOND)=22.693 E(ANGL)=26.104 | | E(DIHE)=5.761 E(IMPR)=8.853 E(VDW )=60.990 E(ELEC)=127.216 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=4.436 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.01167 -0.02987 0.03197 ang. mom. [amu A/ps] : -64768.33833 -24695.29302 -12783.92610 kin. ener. [Kcal/mol] : 0.73010 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15788.166 E(kin)=2628.116 temperature=147.959 | | Etotal =-18416.282 grad(E)=20.840 E(BOND)=1374.653 E(ANGL)=926.855 | | E(DIHE)=2868.424 E(IMPR)=218.012 E(VDW )=1383.995 E(ELEC)=-25284.062 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=87.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16243.739 E(kin)=2690.364 temperature=151.463 | | Etotal =-18934.104 grad(E)=19.603 E(BOND)=1313.078 E(ANGL)=808.242 | | E(DIHE)=2863.661 E(IMPR)=181.760 E(VDW )=1351.944 E(ELEC)=-25550.296 | | E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=87.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16051.540 E(kin)=2720.999 temperature=153.188 | | Etotal =-18772.539 grad(E)=19.928 E(BOND)=1338.040 E(ANGL)=844.189 | | E(DIHE)=2872.187 E(IMPR)=187.039 E(VDW )=1332.238 E(ELEC)=-25439.858 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=84.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.491 E(kin)=31.692 temperature=1.784 | | Etotal =135.487 grad(E)=0.296 E(BOND)=28.719 E(ANGL)=28.682 | | E(DIHE)=4.506 E(IMPR)=10.798 E(VDW )=25.449 E(ELEC)=82.237 | | E(HARM)=0.000 E(CDIH)=1.340 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 | ------------------------------------------------------------------------------- NBONDS: found 802895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16341.666 E(kin)=2664.690 temperature=150.018 | | Etotal =-19006.355 grad(E)=19.403 E(BOND)=1359.949 E(ANGL)=791.014 | | E(DIHE)=2856.005 E(IMPR)=178.217 E(VDW )=1503.230 E(ELEC)=-25788.137 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=83.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16293.763 E(kin)=2675.515 temperature=150.627 | | Etotal =-18969.279 grad(E)=19.504 E(BOND)=1323.099 E(ANGL)=812.668 | | E(DIHE)=2855.989 E(IMPR)=182.804 E(VDW )=1406.496 E(ELEC)=-25642.928 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=83.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.873 E(kin)=14.769 temperature=0.831 | | Etotal =30.000 grad(E)=0.105 E(BOND)=24.025 E(ANGL)=14.189 | | E(DIHE)=2.702 E(IMPR)=9.394 E(VDW )=40.672 E(ELEC)=66.281 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16172.652 E(kin)=2698.257 temperature=151.907 | | Etotal =-18870.909 grad(E)=19.716 E(BOND)=1330.569 E(ANGL)=828.428 | | E(DIHE)=2864.088 E(IMPR)=184.922 E(VDW )=1369.367 E(ELEC)=-25541.393 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=83.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.873 E(kin)=33.592 temperature=1.891 | | Etotal =138.943 grad(E)=0.307 E(BOND)=27.510 E(ANGL)=27.575 | | E(DIHE)=8.911 E(IMPR)=10.340 E(VDW )=50.294 E(ELEC)=126.045 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=3.938 | | 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 804674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16391.218 E(kin)=2671.404 temperature=150.396 | | Etotal =-19062.622 grad(E)=19.357 E(BOND)=1334.959 E(ANGL)=813.975 | | E(DIHE)=2856.384 E(IMPR)=173.206 E(VDW )=1624.605 E(ELEC)=-25956.390 | | E(HARM)=0.000 E(CDIH)=11.596 E(NCS )=0.000 E(NOE )=79.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16367.496 E(kin)=2670.864 temperature=150.365 | | Etotal =-19038.359 grad(E)=19.381 E(BOND)=1316.688 E(ANGL)=801.849 | | E(DIHE)=2858.583 E(IMPR)=178.797 E(VDW )=1549.216 E(ELEC)=-25838.419 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=85.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.080 E(kin)=16.412 temperature=0.924 | | Etotal =25.455 grad(E)=0.117 E(BOND)=19.076 E(ANGL)=14.907 | | E(DIHE)=6.096 E(IMPR)=6.600 E(VDW )=25.817 E(ELEC)=47.897 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=4.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16237.600 E(kin)=2689.126 temperature=151.393 | | Etotal =-18926.726 grad(E)=19.605 E(BOND)=1325.942 E(ANGL)=819.568 | | E(DIHE)=2862.253 E(IMPR)=182.880 E(VDW )=1429.317 E(ELEC)=-25640.402 | | E(HARM)=0.000 E(CDIH)=9.452 E(NCS )=0.000 E(NOE )=84.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.410 E(kin)=31.762 temperature=1.788 | | Etotal =138.986 grad(E)=0.304 E(BOND)=25.858 E(ANGL)=27.166 | | E(DIHE)=8.488 E(IMPR)=9.702 E(VDW )=95.375 E(ELEC)=175.959 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=4.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16421.956 E(kin)=2674.832 temperature=150.589 | | Etotal =-19096.788 grad(E)=19.196 E(BOND)=1321.993 E(ANGL)=818.104 | | E(DIHE)=2857.841 E(IMPR)=168.517 E(VDW )=1523.381 E(ELEC)=-25877.198 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=84.240 | | 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)=-16406.117 E(kin)=2668.148 temperature=150.212 | | Etotal =-19074.265 grad(E)=19.297 E(BOND)=1324.064 E(ANGL)=805.253 | | E(DIHE)=2858.552 E(IMPR)=178.074 E(VDW )=1561.612 E(ELEC)=-25895.490 | | E(HARM)=0.000 E(CDIH)=9.149 E(NCS )=0.000 E(NOE )=84.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.600 E(kin)=15.612 temperature=0.879 | | Etotal =18.745 grad(E)=0.114 E(BOND)=18.067 E(ANGL)=13.954 | | E(DIHE)=4.785 E(IMPR)=5.461 E(VDW )=40.261 E(ELEC)=42.719 | | E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=4.806 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16279.729 E(kin)=2683.881 temperature=151.098 | | Etotal =-18963.611 grad(E)=19.528 E(BOND)=1325.473 E(ANGL)=815.990 | | E(DIHE)=2861.328 E(IMPR)=181.679 E(VDW )=1462.391 E(ELEC)=-25704.174 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=84.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.792 E(kin)=30.001 temperature=1.689 | | Etotal =136.591 grad(E)=0.300 E(BOND)=24.161 E(ANGL)=25.310 | | E(DIHE)=7.895 E(IMPR)=9.077 E(VDW )=102.514 E(ELEC)=189.415 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=4.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00205 0.03124 0.02941 ang. mom. [amu A/ps] : -42554.82086 32906.29899 199515.87900 kin. ener. [Kcal/mol] : 0.65699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16847.840 E(kin)=2213.804 temperature=124.634 | | Etotal =-19061.645 grad(E)=19.380 E(BOND)=1321.993 E(ANGL)=847.762 | | E(DIHE)=2857.841 E(IMPR)=174.003 E(VDW )=1523.381 E(ELEC)=-25877.198 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=84.240 | | 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 807007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17321.701 E(kin)=2257.605 temperature=127.099 | | Etotal =-19579.306 grad(E)=17.739 E(BOND)=1220.817 E(ANGL)=709.355 | | E(DIHE)=2860.967 E(IMPR)=150.712 E(VDW )=1571.427 E(ELEC)=-26184.853 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=83.882 | | 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)=-17139.670 E(kin)=2278.512 temperature=128.276 | | Etotal =-19418.182 grad(E)=18.200 E(BOND)=1241.643 E(ANGL)=747.414 | | E(DIHE)=2854.538 E(IMPR)=162.699 E(VDW )=1542.630 E(ELEC)=-26058.782 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=83.607 | | 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 50 steps ----------------------- | E(kin)+E(total)=141.766 E(kin)=30.790 temperature=1.733 | | Etotal =118.739 grad(E)=0.327 E(BOND)=22.414 E(ANGL)=32.469 | | E(DIHE)=2.780 E(IMPR)=6.312 E(VDW )=32.452 E(ELEC)=107.509 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=2.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17375.590 E(kin)=2238.032 temperature=125.998 | | Etotal =-19613.622 grad(E)=17.735 E(BOND)=1244.973 E(ANGL)=679.647 | | E(DIHE)=2848.705 E(IMPR)=157.724 E(VDW )=1605.866 E(ELEC)=-26251.157 | | E(HARM)=0.000 E(CDIH)=9.994 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17358.035 E(kin)=2226.482 temperature=125.347 | | Etotal =-19584.517 grad(E)=17.768 E(BOND)=1216.836 E(ANGL)=704.454 | | E(DIHE)=2858.308 E(IMPR)=158.911 E(VDW )=1605.253 E(ELEC)=-26221.503 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=83.465 | | 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)=11.053 E(kin)=17.693 temperature=0.996 | | Etotal =17.740 grad(E)=0.139 E(BOND)=18.261 E(ANGL)=11.664 | | E(DIHE)=5.353 E(IMPR)=4.141 E(VDW )=21.190 E(ELEC)=26.433 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=3.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17248.853 E(kin)=2252.497 temperature=126.812 | | Etotal =-19501.350 grad(E)=17.984 E(BOND)=1229.239 E(ANGL)=725.934 | | E(DIHE)=2856.423 E(IMPR)=160.805 E(VDW )=1573.941 E(ELEC)=-26140.142 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=83.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.427 E(kin)=36.157 temperature=2.036 | | Etotal =118.843 grad(E)=0.331 E(BOND)=23.911 E(ANGL)=32.504 | | E(DIHE)=4.663 E(IMPR)=5.664 E(VDW )=41.611 E(ELEC)=112.907 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17404.519 E(kin)=2240.750 temperature=126.151 | | Etotal =-19645.269 grad(E)=17.343 E(BOND)=1168.145 E(ANGL)=693.285 | | E(DIHE)=2854.444 E(IMPR)=156.965 E(VDW )=1534.950 E(ELEC)=-26150.496 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=88.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17388.011 E(kin)=2223.463 temperature=125.177 | | Etotal =-19611.474 grad(E)=17.696 E(BOND)=1207.569 E(ANGL)=702.476 | | E(DIHE)=2848.971 E(IMPR)=157.360 E(VDW )=1564.340 E(ELEC)=-26183.353 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=82.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.478 E(kin)=17.811 temperature=1.003 | | Etotal =19.696 grad(E)=0.203 E(BOND)=19.046 E(ANGL)=13.060 | | E(DIHE)=2.713 E(IMPR)=5.568 E(VDW )=40.743 E(ELEC)=43.024 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=4.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17295.239 E(kin)=2242.819 temperature=126.267 | | Etotal =-19538.058 grad(E)=17.888 E(BOND)=1222.016 E(ANGL)=718.115 | | E(DIHE)=2853.939 E(IMPR)=159.657 E(VDW )=1570.741 E(ELEC)=-26154.546 | | E(HARM)=0.000 E(CDIH)=8.765 E(NCS )=0.000 E(NOE )=83.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.893 E(kin)=34.126 temperature=1.921 | | Etotal =110.635 grad(E)=0.324 E(BOND)=24.626 E(ANGL)=29.723 | | E(DIHE)=5.412 E(IMPR)=5.862 E(VDW )=41.571 E(ELEC)=97.625 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17408.923 E(kin)=2246.777 temperature=126.490 | | Etotal =-19655.700 grad(E)=17.693 E(BOND)=1200.005 E(ANGL)=711.326 | | E(DIHE)=2853.728 E(IMPR)=160.457 E(VDW )=1542.376 E(ELEC)=-26207.965 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=76.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17390.323 E(kin)=2221.744 temperature=125.081 | | Etotal =-19612.067 grad(E)=17.714 E(BOND)=1203.887 E(ANGL)=702.557 | | E(DIHE)=2855.158 E(IMPR)=158.638 E(VDW )=1524.059 E(ELEC)=-26152.405 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=86.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.383 E(kin)=15.684 temperature=0.883 | | Etotal =18.641 grad(E)=0.138 E(BOND)=19.103 E(ANGL)=11.290 | | E(DIHE)=2.480 E(IMPR)=6.062 E(VDW )=14.756 E(ELEC)=24.863 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17319.010 E(kin)=2237.550 temperature=125.970 | | Etotal =-19556.560 grad(E)=17.844 E(BOND)=1217.484 E(ANGL)=714.225 | | E(DIHE)=2854.244 E(IMPR)=159.402 E(VDW )=1559.070 E(ELEC)=-26154.011 | | E(HARM)=0.000 E(CDIH)=8.969 E(NCS )=0.000 E(NOE )=84.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.404 E(kin)=31.910 temperature=1.796 | | Etotal =101.459 grad(E)=0.299 E(BOND)=24.651 E(ANGL)=27.200 | | E(DIHE)=4.877 E(IMPR)=5.929 E(VDW )=41.942 E(ELEC)=85.460 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=3.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : -0.02392 -0.01165 -0.00526 ang. mom. [amu A/ps] : 1593.62517 -55405.55765 31187.41394 kin. ener. [Kcal/mol] : 0.26199 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17863.585 E(kin)=1769.724 temperature=99.633 | | Etotal =-19633.309 grad(E)=17.809 E(BOND)=1200.005 E(ANGL)=733.718 | | E(DIHE)=2853.728 E(IMPR)=160.457 E(VDW )=1542.376 E(ELEC)=-26207.965 | | E(HARM)=0.000 E(CDIH)=7.454 E(NCS )=0.000 E(NOE )=76.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18292.566 E(kin)=1809.416 temperature=101.867 | | Etotal =-20101.982 grad(E)=16.054 E(BOND)=1096.483 E(ANGL)=616.175 | | E(DIHE)=2852.483 E(IMPR)=138.823 E(VDW )=1563.564 E(ELEC)=-26460.036 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=84.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18135.609 E(kin)=1828.991 temperature=102.969 | | Etotal =-19964.600 grad(E)=16.546 E(BOND)=1135.467 E(ANGL)=636.011 | | E(DIHE)=2853.945 E(IMPR)=142.272 E(VDW )=1513.489 E(ELEC)=-26338.808 | | E(HARM)=0.000 E(CDIH)=9.814 E(NCS )=0.000 E(NOE )=83.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.842 E(kin)=32.331 temperature=1.820 | | Etotal =112.898 grad(E)=0.374 E(BOND)=23.405 E(ANGL)=24.811 | | E(DIHE)=3.629 E(IMPR)=4.949 E(VDW )=29.430 E(ELEC)=88.362 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=2.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18365.826 E(kin)=1778.875 temperature=100.148 | | Etotal =-20144.702 grad(E)=16.038 E(BOND)=1138.193 E(ANGL)=590.808 | | E(DIHE)=2841.681 E(IMPR)=138.861 E(VDW )=1651.818 E(ELEC)=-26598.171 | | E(HARM)=0.000 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=82.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18336.223 E(kin)=1784.456 temperature=100.462 | | Etotal =-20120.679 grad(E)=16.108 E(BOND)=1120.413 E(ANGL)=610.952 | | E(DIHE)=2846.650 E(IMPR)=135.235 E(VDW )=1625.323 E(ELEC)=-26549.095 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=81.661 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.097 E(kin)=14.959 temperature=0.842 | | Etotal =20.612 grad(E)=0.195 E(BOND)=14.683 E(ANGL)=13.923 | | E(DIHE)=4.066 E(IMPR)=3.983 E(VDW )=43.545 E(ELEC)=56.861 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18235.916 E(kin)=1806.724 temperature=101.716 | | Etotal =-20042.640 grad(E)=16.327 E(BOND)=1127.940 E(ANGL)=623.481 | | E(DIHE)=2850.298 E(IMPR)=138.753 E(VDW )=1569.406 E(ELEC)=-26443.952 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=82.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.920 E(kin)=33.621 temperature=1.893 | | Etotal =112.586 grad(E)=0.370 E(BOND)=20.937 E(ANGL)=23.701 | | E(DIHE)=5.306 E(IMPR)=5.706 E(VDW )=67.141 E(ELEC)=128.747 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=3.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18404.883 E(kin)=1794.804 temperature=101.045 | | Etotal =-20199.688 grad(E)=15.977 E(BOND)=1100.386 E(ANGL)=597.379 | | E(DIHE)=2840.603 E(IMPR)=150.299 E(VDW )=1698.281 E(ELEC)=-26678.254 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=84.849 | | 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)=-18376.330 E(kin)=1781.620 temperature=100.302 | | Etotal =-20157.950 grad(E)=16.024 E(BOND)=1119.285 E(ANGL)=604.694 | | E(DIHE)=2846.153 E(IMPR)=134.424 E(VDW )=1697.402 E(ELEC)=-26649.456 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=81.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.066 E(kin)=13.049 temperature=0.735 | | Etotal =18.574 grad(E)=0.148 E(BOND)=12.067 E(ANGL)=11.027 | | E(DIHE)=4.946 E(IMPR)=6.207 E(VDW )=20.120 E(ELEC)=30.839 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18282.721 E(kin)=1798.356 temperature=101.244 | | Etotal =-20081.077 grad(E)=16.226 E(BOND)=1125.055 E(ANGL)=617.219 | | E(DIHE)=2848.916 E(IMPR)=137.310 E(VDW )=1612.071 E(ELEC)=-26512.453 | | E(HARM)=0.000 E(CDIH)=8.700 E(NCS )=0.000 E(NOE )=82.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.433 E(kin)=30.828 temperature=1.736 | | Etotal =107.332 grad(E)=0.345 E(BOND)=18.905 E(ANGL)=22.214 | | E(DIHE)=5.545 E(IMPR)=6.222 E(VDW )=82.346 E(ELEC)=144.057 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=3.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18370.245 E(kin)=1768.393 temperature=99.558 | | Etotal =-20138.638 grad(E)=15.865 E(BOND)=1113.518 E(ANGL)=634.189 | | E(DIHE)=2848.350 E(IMPR)=129.407 E(VDW )=1669.014 E(ELEC)=-26622.222 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=82.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18394.521 E(kin)=1770.894 temperature=99.698 | | Etotal =-20165.415 grad(E)=15.985 E(BOND)=1117.311 E(ANGL)=618.801 | | E(DIHE)=2844.553 E(IMPR)=137.060 E(VDW )=1645.070 E(ELEC)=-26617.921 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=81.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.582 E(kin)=9.283 temperature=0.523 | | Etotal =16.467 grad(E)=0.093 E(BOND)=11.683 E(ANGL)=13.235 | | E(DIHE)=4.164 E(IMPR)=5.732 E(VDW )=24.221 E(ELEC)=26.353 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=2.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18310.671 E(kin)=1791.490 temperature=100.858 | | Etotal =-20102.161 grad(E)=16.166 E(BOND)=1123.119 E(ANGL)=617.614 | | E(DIHE)=2847.825 E(IMPR)=137.248 E(VDW )=1620.321 E(ELEC)=-26538.820 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=82.017 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.827 E(kin)=29.593 temperature=1.666 | | Etotal =100.208 grad(E)=0.320 E(BOND)=17.704 E(ANGL)=20.355 | | E(DIHE)=5.564 E(IMPR)=6.104 E(VDW )=73.732 E(ELEC)=133.505 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=3.129 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : -0.00953 0.00882 0.00202 ang. mom. [amu A/ps] :-137208.25510 -8163.56442 -28359.36925 kin. ener. [Kcal/mol] : 0.06147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18787.086 E(kin)=1351.551 temperature=76.090 | | Etotal =-20138.638 grad(E)=15.865 E(BOND)=1113.518 E(ANGL)=634.189 | | E(DIHE)=2848.350 E(IMPR)=129.407 E(VDW )=1669.014 E(ELEC)=-26622.222 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=82.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19306.230 E(kin)=1361.278 temperature=76.638 | | Etotal =-20667.508 grad(E)=13.764 E(BOND)=1006.288 E(ANGL)=519.749 | | E(DIHE)=2839.875 E(IMPR)=121.537 E(VDW )=1675.596 E(ELEC)=-26916.827 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=80.381 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19112.924 E(kin)=1395.364 temperature=78.557 | | Etotal =-20508.288 grad(E)=14.345 E(BOND)=1026.163 E(ANGL)=541.009 | | E(DIHE)=2843.186 E(IMPR)=121.465 E(VDW )=1627.241 E(ELEC)=-26754.773 | | E(HARM)=0.000 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=79.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.656 E(kin)=35.443 temperature=1.995 | | Etotal =131.082 grad(E)=0.451 E(BOND)=24.845 E(ANGL)=22.938 | | E(DIHE)=2.876 E(IMPR)=6.754 E(VDW )=23.620 E(ELEC)=92.506 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=2.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19354.666 E(kin)=1351.295 temperature=76.076 | | Etotal =-20705.961 grad(E)=13.550 E(BOND)=1034.933 E(ANGL)=502.685 | | E(DIHE)=2837.960 E(IMPR)=113.365 E(VDW )=1708.931 E(ELEC)=-26990.254 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=78.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19336.320 E(kin)=1337.714 temperature=75.311 | | Etotal =-20674.034 grad(E)=13.788 E(BOND)=1008.433 E(ANGL)=507.778 | | E(DIHE)=2841.106 E(IMPR)=114.980 E(VDW )=1724.304 E(ELEC)=-26957.804 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=79.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.629 E(kin)=13.550 temperature=0.763 | | Etotal =17.829 grad(E)=0.156 E(BOND)=17.940 E(ANGL)=11.873 | | E(DIHE)=1.987 E(IMPR)=4.974 E(VDW )=16.855 E(ELEC)=25.286 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=2.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19224.622 E(kin)=1366.539 temperature=76.934 | | Etotal =-20591.161 grad(E)=14.067 E(BOND)=1017.298 E(ANGL)=524.394 | | E(DIHE)=2842.146 E(IMPR)=118.222 E(VDW )=1675.773 E(ELEC)=-26856.288 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=79.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.104 E(kin)=39.380 temperature=2.217 | | Etotal =124.972 grad(E)=0.437 E(BOND)=23.412 E(ANGL)=24.691 | | E(DIHE)=2.681 E(IMPR)=6.760 E(VDW )=52.690 E(ELEC)=122.081 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=2.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 814639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19372.285 E(kin)=1344.926 temperature=75.717 | | Etotal =-20717.211 grad(E)=13.583 E(BOND)=996.979 E(ANGL)=492.862 | | E(DIHE)=2849.646 E(IMPR)=103.802 E(VDW )=1758.942 E(ELEC)=-27009.896 | | E(HARM)=0.000 E(CDIH)=7.536 E(NCS )=0.000 E(NOE )=82.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19374.763 E(kin)=1334.391 temperature=75.124 | | Etotal =-20709.154 grad(E)=13.680 E(BOND)=1004.145 E(ANGL)=501.628 | | E(DIHE)=2844.005 E(IMPR)=113.819 E(VDW )=1752.380 E(ELEC)=-27011.644 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=79.491 | | 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)=5.181 E(kin)=13.150 temperature=0.740 | | Etotal =11.243 grad(E)=0.118 E(BOND)=15.577 E(ANGL)=9.706 | | E(DIHE)=2.215 E(IMPR)=5.735 E(VDW )=18.602 E(ELEC)=19.930 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19274.669 E(kin)=1355.823 temperature=76.331 | | Etotal =-20630.492 grad(E)=13.938 E(BOND)=1012.914 E(ANGL)=516.805 | | E(DIHE)=2842.766 E(IMPR)=116.754 E(VDW )=1701.308 E(ELEC)=-26908.074 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=79.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.251 E(kin)=36.348 temperature=2.046 | | Etotal =116.396 grad(E)=0.407 E(BOND)=22.017 E(ANGL)=23.516 | | E(DIHE)=2.682 E(IMPR)=6.763 E(VDW )=57.187 E(ELEC)=124.224 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=2.916 | | 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 815381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19335.035 E(kin)=1325.338 temperature=74.614 | | Etotal =-20660.374 grad(E)=13.901 E(BOND)=1005.755 E(ANGL)=516.095 | | E(DIHE)=2842.102 E(IMPR)=116.424 E(VDW )=1652.859 E(ELEC)=-26876.024 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=76.095 | | 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)=-19354.460 E(kin)=1327.335 temperature=74.727 | | Etotal =-20681.794 grad(E)=13.745 E(BOND)=1003.440 E(ANGL)=511.176 | | E(DIHE)=2845.482 E(IMPR)=114.147 E(VDW )=1697.691 E(ELEC)=-26941.381 | | E(HARM)=0.000 E(CDIH)=8.326 E(NCS )=0.000 E(NOE )=79.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.633 E(kin)=7.381 temperature=0.416 | | Etotal =13.364 grad(E)=0.090 E(BOND)=11.759 E(ANGL)=10.452 | | E(DIHE)=1.962 E(IMPR)=4.907 E(VDW )=38.083 E(ELEC)=51.569 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=2.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19294.617 E(kin)=1348.701 temperature=75.930 | | Etotal =-20643.318 grad(E)=13.890 E(BOND)=1010.545 E(ANGL)=515.398 | | E(DIHE)=2843.445 E(IMPR)=116.103 E(VDW )=1700.404 E(ELEC)=-26916.400 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=79.500 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.249 E(kin)=34.010 temperature=1.915 | | Etotal =103.437 grad(E)=0.365 E(BOND)=20.371 E(ANGL)=21.166 | | E(DIHE)=2.783 E(IMPR)=6.449 E(VDW )=53.083 E(ELEC)=111.564 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00653 0.00522 0.03604 ang. mom. [amu A/ps] : -33099.32112 10796.65984 32237.54966 kin. ener. [Kcal/mol] : 0.48731 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19768.354 E(kin)=892.019 temperature=50.219 | | Etotal =-20660.374 grad(E)=13.901 E(BOND)=1005.755 E(ANGL)=516.095 | | E(DIHE)=2842.102 E(IMPR)=116.424 E(VDW )=1652.859 E(ELEC)=-26876.024 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=76.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20252.537 E(kin)=921.957 temperature=51.905 | | Etotal =-21174.494 grad(E)=11.228 E(BOND)=908.236 E(ANGL)=409.718 | | E(DIHE)=2843.327 E(IMPR)=91.682 E(VDW )=1744.185 E(ELEC)=-27257.599 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=79.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20075.360 E(kin)=947.362 temperature=53.335 | | Etotal =-21022.723 grad(E)=11.859 E(BOND)=918.876 E(ANGL)=434.003 | | E(DIHE)=2842.076 E(IMPR)=98.961 E(VDW )=1661.182 E(ELEC)=-27065.572 | | E(HARM)=0.000 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=79.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.008 E(kin)=32.833 temperature=1.848 | | Etotal =123.725 grad(E)=0.535 E(BOND)=22.464 E(ANGL)=23.303 | | E(DIHE)=2.753 E(IMPR)=4.982 E(VDW )=36.212 E(ELEC)=115.029 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=1.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 816374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20334.212 E(kin)=891.254 temperature=50.176 | | Etotal =-21225.466 grad(E)=10.947 E(BOND)=934.929 E(ANGL)=408.269 | | E(DIHE)=2843.636 E(IMPR)=93.015 E(VDW )=1862.508 E(ELEC)=-27451.854 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=77.270 | | 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)=-20304.808 E(kin)=897.126 temperature=50.507 | | Etotal =-21201.934 grad(E)=11.173 E(BOND)=902.486 E(ANGL)=412.447 | | E(DIHE)=2844.778 E(IMPR)=92.084 E(VDW )=1811.958 E(ELEC)=-27351.593 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=79.471 | | 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)=21.499 E(kin)=12.342 temperature=0.695 | | Etotal =20.786 grad(E)=0.218 E(BOND)=17.540 E(ANGL)=8.015 | | E(DIHE)=2.318 E(IMPR)=2.718 E(VDW )=35.639 E(ELEC)=57.099 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=1.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20190.084 E(kin)=922.244 temperature=51.921 | | Etotal =-21112.328 grad(E)=11.516 E(BOND)=910.681 E(ANGL)=423.225 | | E(DIHE)=2843.427 E(IMPR)=95.523 E(VDW )=1736.570 E(ELEC)=-27208.583 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=79.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.507 E(kin)=35.300 temperature=1.987 | | Etotal =126.092 grad(E)=0.533 E(BOND)=21.756 E(ANGL)=20.489 | | E(DIHE)=2.881 E(IMPR)=5.285 E(VDW )=83.511 E(ELEC)=169.405 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20321.645 E(kin)=895.885 temperature=50.437 | | Etotal =-21217.531 grad(E)=10.979 E(BOND)=905.043 E(ANGL)=415.376 | | E(DIHE)=2840.718 E(IMPR)=98.341 E(VDW )=1814.256 E(ELEC)=-27374.245 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=76.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20332.971 E(kin)=886.827 temperature=49.927 | | Etotal =-21219.798 grad(E)=11.091 E(BOND)=899.396 E(ANGL)=409.438 | | E(DIHE)=2843.943 E(IMPR)=94.750 E(VDW )=1840.659 E(ELEC)=-27393.004 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=78.233 | | 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)=5.496 E(kin)=8.513 temperature=0.479 | | Etotal =10.454 grad(E)=0.126 E(BOND)=13.708 E(ANGL)=5.514 | | E(DIHE)=1.294 E(IMPR)=2.633 E(VDW )=10.505 E(ELEC)=18.163 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=3.313 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20237.713 E(kin)=910.439 temperature=51.256 | | Etotal =-21148.152 grad(E)=11.375 E(BOND)=906.919 E(ANGL)=418.629 | | E(DIHE)=2843.599 E(IMPR)=95.265 E(VDW )=1771.266 E(ELEC)=-27270.057 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=79.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.488 E(kin)=33.669 temperature=1.896 | | Etotal =114.902 grad(E)=0.485 E(BOND)=20.161 E(ANGL)=18.228 | | E(DIHE)=2.480 E(IMPR)=4.589 E(VDW )=84.225 E(ELEC)=163.707 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=2.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20275.627 E(kin)=873.587 temperature=49.182 | | Etotal =-21149.214 grad(E)=11.401 E(BOND)=918.738 E(ANGL)=434.831 | | E(DIHE)=2841.260 E(IMPR)=97.062 E(VDW )=1769.648 E(ELEC)=-27293.119 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=76.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20304.254 E(kin)=882.148 temperature=49.663 | | Etotal =-21186.402 grad(E)=11.189 E(BOND)=901.185 E(ANGL)=418.525 | | E(DIHE)=2839.981 E(IMPR)=97.065 E(VDW )=1769.585 E(ELEC)=-27295.257 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=76.158 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.019 E(kin)=6.386 temperature=0.360 | | Etotal =16.438 grad(E)=0.083 E(BOND)=14.313 E(ANGL)=7.824 | | E(DIHE)=2.233 E(IMPR)=2.840 E(VDW )=18.238 E(ELEC)=29.160 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20254.348 E(kin)=903.366 temperature=50.858 | | Etotal =-21157.714 grad(E)=11.328 E(BOND)=905.486 E(ANGL)=418.603 | | E(DIHE)=2842.694 E(IMPR)=95.715 E(VDW )=1770.846 E(ELEC)=-27276.357 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=78.347 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.569 E(kin)=31.788 temperature=1.790 | | Etotal =101.211 grad(E)=0.429 E(BOND)=19.033 E(ANGL)=16.263 | | E(DIHE)=2.883 E(IMPR)=4.292 E(VDW )=73.512 E(ELEC)=142.939 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=2.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.01235 -0.00843 -0.00144 ang. mom. [amu A/ps] : 29561.93620 2350.95054 -38678.85349 kin. ener. [Kcal/mol] : 0.08034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20713.672 E(kin)=435.542 temperature=24.520 | | Etotal =-21149.214 grad(E)=11.401 E(BOND)=918.738 E(ANGL)=434.831 | | E(DIHE)=2841.260 E(IMPR)=97.062 E(VDW )=1769.648 E(ELEC)=-27293.119 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=76.275 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21206.530 E(kin)=464.531 temperature=26.152 | | Etotal =-21671.061 grad(E)=7.832 E(BOND)=809.316 E(ANGL)=318.440 | | E(DIHE)=2832.292 E(IMPR)=79.982 E(VDW )=1808.258 E(ELEC)=-27601.838 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=76.524 | | 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)=-21028.263 E(kin)=504.313 temperature=28.392 | | Etotal =-21532.576 grad(E)=8.561 E(BOND)=812.802 E(ANGL)=341.250 | | E(DIHE)=2834.297 E(IMPR)=81.016 E(VDW )=1755.880 E(ELEC)=-27440.780 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=77.037 | | 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)=151.813 E(kin)=34.561 temperature=1.946 | | Etotal =124.470 grad(E)=0.729 E(BOND)=22.187 E(ANGL)=24.569 | | E(DIHE)=1.945 E(IMPR)=4.906 E(VDW )=23.512 E(ELEC)=97.630 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21267.990 E(kin)=447.864 temperature=25.214 | | Etotal =-21715.855 grad(E)=7.429 E(BOND)=816.567 E(ANGL)=309.981 | | E(DIHE)=2834.179 E(IMPR)=72.433 E(VDW )=1893.499 E(ELEC)=-27726.249 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=77.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21247.161 E(kin)=450.976 temperature=25.389 | | Etotal =-21698.137 grad(E)=7.683 E(BOND)=794.321 E(ANGL)=315.753 | | E(DIHE)=2835.317 E(IMPR)=74.072 E(VDW )=1861.486 E(ELEC)=-27660.994 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=75.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.020 E(kin)=8.576 temperature=0.483 | | Etotal =15.303 grad(E)=0.198 E(BOND)=13.365 E(ANGL)=5.937 | | E(DIHE)=1.032 E(IMPR)=2.133 E(VDW )=26.482 E(ELEC)=41.226 | | E(HARM)=0.000 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=2.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21137.712 E(kin)=477.644 temperature=26.891 | | Etotal =-21615.356 grad(E)=8.122 E(BOND)=803.562 E(ANGL)=328.502 | | E(DIHE)=2834.807 E(IMPR)=77.544 E(VDW )=1808.683 E(ELEC)=-27550.887 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=76.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.778 E(kin)=36.677 temperature=2.065 | | Etotal =121.310 grad(E)=0.691 E(BOND)=20.514 E(ANGL)=21.954 | | E(DIHE)=1.639 E(IMPR)=5.135 E(VDW )=58.440 E(ELEC)=133.188 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=2.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21268.276 E(kin)=449.683 temperature=25.316 | | Etotal =-21717.958 grad(E)=7.390 E(BOND)=796.776 E(ANGL)=314.966 | | E(DIHE)=2834.954 E(IMPR)=70.612 E(VDW )=1839.902 E(ELEC)=-27657.304 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=75.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21269.870 E(kin)=444.176 temperature=25.006 | | Etotal =-21714.046 grad(E)=7.585 E(BOND)=793.227 E(ANGL)=313.387 | | E(DIHE)=2833.961 E(IMPR)=72.785 E(VDW )=1874.101 E(ELEC)=-27684.421 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=76.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.458 E(kin)=6.082 temperature=0.342 | | Etotal =5.996 grad(E)=0.148 E(BOND)=12.098 E(ANGL)=4.791 | | E(DIHE)=1.616 E(IMPR)=2.119 E(VDW )=14.292 E(ELEC)=16.074 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=1.217 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21181.765 E(kin)=466.488 temperature=26.263 | | Etotal =-21648.253 grad(E)=7.943 E(BOND)=800.117 E(ANGL)=323.463 | | E(DIHE)=2834.525 E(IMPR)=75.958 E(VDW )=1830.489 E(ELEC)=-27595.398 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=76.569 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.168 E(kin)=34.030 temperature=1.916 | | Etotal =109.485 grad(E)=0.624 E(BOND)=18.790 E(ANGL)=19.487 | | E(DIHE)=1.679 E(IMPR)=4.910 E(VDW )=57.410 E(ELEC)=125.995 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=2.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 820411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21230.697 E(kin)=433.101 temperature=24.383 | | Etotal =-21663.798 grad(E)=7.951 E(BOND)=795.104 E(ANGL)=329.021 | | E(DIHE)=2834.628 E(IMPR)=76.093 E(VDW )=1789.674 E(ELEC)=-27569.905 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=75.864 | | 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)=-21250.281 E(kin)=439.362 temperature=24.735 | | Etotal =-21689.643 grad(E)=7.678 E(BOND)=790.896 E(ANGL)=314.632 | | E(DIHE)=2835.883 E(IMPR)=73.153 E(VDW )=1811.647 E(ELEC)=-27599.496 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=76.617 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.041 E(kin)=4.067 temperature=0.229 | | Etotal =11.136 grad(E)=0.098 E(BOND)=11.923 E(ANGL)=4.715 | | E(DIHE)=1.454 E(IMPR)=1.935 E(VDW )=14.950 E(ELEC)=22.382 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=1.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21198.894 E(kin)=459.707 temperature=25.881 | | Etotal =-21658.600 grad(E)=7.877 E(BOND)=797.812 E(ANGL)=321.255 | | E(DIHE)=2834.864 E(IMPR)=75.257 E(VDW )=1825.779 E(ELEC)=-27596.423 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=76.581 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.063 E(kin)=31.791 temperature=1.790 | | Etotal =96.657 grad(E)=0.555 E(BOND)=17.784 E(ANGL)=17.464 | | E(DIHE)=1.729 E(IMPR)=4.527 E(VDW )=50.935 E(ELEC)=109.701 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=1.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81926 4.94063 25.51519 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21663.798 grad(E)=7.951 E(BOND)=795.104 E(ANGL)=329.021 | | E(DIHE)=2834.628 E(IMPR)=76.093 E(VDW )=1789.674 E(ELEC)=-27569.905 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=75.864 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21671.633 grad(E)=7.719 E(BOND)=791.427 E(ANGL)=325.767 | | E(DIHE)=2834.584 E(IMPR)=75.444 E(VDW )=1789.542 E(ELEC)=-27569.946 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=75.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21731.621 grad(E)=5.745 E(BOND)=762.499 E(ANGL)=301.402 | | E(DIHE)=2834.228 E(IMPR)=70.889 E(VDW )=1788.435 E(ELEC)=-27570.319 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=75.700 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.984 grad(E)=4.160 E(BOND)=722.063 E(ANGL)=279.786 | | E(DIHE)=2833.650 E(IMPR)=70.034 E(VDW )=1786.159 E(ELEC)=-27571.312 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=75.339 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21827.046 grad(E)=5.600 E(BOND)=700.477 E(ANGL)=271.150 | | E(DIHE)=2833.168 E(IMPR)=76.919 E(VDW )=1783.656 E(ELEC)=-27572.549 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=74.938 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21828.781 grad(E)=4.440 E(BOND)=703.158 E(ANGL)=272.417 | | E(DIHE)=2833.233 E(IMPR)=70.395 E(VDW )=1784.109 E(ELEC)=-27572.309 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=75.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21860.546 grad(E)=2.570 E(BOND)=693.069 E(ANGL)=262.640 | | E(DIHE)=2833.148 E(IMPR)=63.821 E(VDW )=1781.287 E(ELEC)=-27574.287 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=74.588 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21860.683 grad(E)=2.733 E(BOND)=693.164 E(ANGL)=262.294 | | E(DIHE)=2833.149 E(IMPR)=64.275 E(VDW )=1781.108 E(ELEC)=-27574.426 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=74.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.489 grad(E)=2.280 E(BOND)=690.568 E(ANGL)=258.219 | | E(DIHE)=2833.271 E(IMPR)=61.316 E(VDW )=1779.211 E(ELEC)=-27576.512 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=74.330 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21874.773 grad(E)=2.618 E(BOND)=690.476 E(ANGL)=257.776 | | E(DIHE)=2833.315 E(IMPR)=62.215 E(VDW )=1778.911 E(ELEC)=-27576.858 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=74.293 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.779 grad(E)=3.030 E(BOND)=687.068 E(ANGL)=253.594 | | E(DIHE)=2833.590 E(IMPR)=63.204 E(VDW )=1776.307 E(ELEC)=-27580.704 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=74.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21887.780 grad(E)=3.047 E(BOND)=687.062 E(ANGL)=253.578 | | E(DIHE)=2833.591 E(IMPR)=63.262 E(VDW )=1776.293 E(ELEC)=-27580.726 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=74.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21905.542 grad(E)=1.796 E(BOND)=685.170 E(ANGL)=250.115 | | E(DIHE)=2833.777 E(IMPR)=58.650 E(VDW )=1773.491 E(ELEC)=-27585.825 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=73.879 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21908.281 grad(E)=2.222 E(BOND)=686.357 E(ANGL)=249.494 | | E(DIHE)=2833.952 E(IMPR)=59.554 E(VDW )=1772.052 E(ELEC)=-27588.754 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=73.802 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.243 grad(E)=1.763 E(BOND)=684.152 E(ANGL)=246.373 | | E(DIHE)=2833.695 E(IMPR)=58.296 E(VDW )=1769.837 E(ELEC)=-27594.767 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=73.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21925.667 grad(E)=2.484 E(BOND)=685.141 E(ANGL)=245.835 | | E(DIHE)=2833.594 E(IMPR)=60.075 E(VDW )=1768.702 E(ELEC)=-27598.332 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=73.858 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21941.298 grad(E)=3.252 E(BOND)=687.198 E(ANGL)=242.694 | | E(DIHE)=2833.279 E(IMPR)=62.529 E(VDW )=1765.372 E(ELEC)=-27611.921 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=74.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21941.460 grad(E)=2.944 E(BOND)=686.697 E(ANGL)=242.757 | | E(DIHE)=2833.301 E(IMPR)=61.311 E(VDW )=1765.628 E(ELEC)=-27610.676 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=74.026 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21957.711 grad(E)=2.497 E(BOND)=689.266 E(ANGL)=241.410 | | E(DIHE)=2833.519 E(IMPR)=60.569 E(VDW )=1763.330 E(ELEC)=-27625.602 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=74.300 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21957.725 grad(E)=2.570 E(BOND)=689.449 E(ANGL)=241.448 | | E(DIHE)=2833.527 E(IMPR)=60.813 E(VDW )=1763.278 E(ELEC)=-27626.050 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=74.310 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21969.638 grad(E)=2.716 E(BOND)=691.594 E(ANGL)=239.992 | | E(DIHE)=2833.712 E(IMPR)=61.099 E(VDW )=1762.199 E(ELEC)=-27638.475 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=74.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21969.656 grad(E)=2.613 E(BOND)=691.408 E(ANGL)=240.002 | | E(DIHE)=2833.703 E(IMPR)=60.796 E(VDW )=1762.225 E(ELEC)=-27638.014 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=74.608 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21979.908 grad(E)=2.041 E(BOND)=695.417 E(ANGL)=238.265 | | E(DIHE)=2833.576 E(IMPR)=59.576 E(VDW )=1761.818 E(ELEC)=-27649.305 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=74.930 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21980.115 grad(E)=1.760 E(BOND)=694.527 E(ANGL)=238.301 | | E(DIHE)=2833.587 E(IMPR)=58.885 E(VDW )=1761.825 E(ELEC)=-27647.915 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=74.888 | | 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= 0.0002 ----------------------- | Etotal =-21986.569 grad(E)=1.297 E(BOND)=694.119 E(ANGL)=237.275 | | E(DIHE)=2833.475 E(IMPR)=57.515 E(VDW )=1761.777 E(ELEC)=-27651.507 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=74.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21987.532 grad(E)=1.768 E(BOND)=694.615 E(ANGL)=237.103 | | E(DIHE)=2833.436 E(IMPR)=58.183 E(VDW )=1761.813 E(ELEC)=-27653.526 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=74.977 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21993.601 grad(E)=2.459 E(BOND)=693.189 E(ANGL)=236.332 | | E(DIHE)=2833.436 E(IMPR)=59.041 E(VDW )=1762.237 E(ELEC)=-27658.621 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=74.922 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21993.808 grad(E)=2.064 E(BOND)=693.212 E(ANGL)=236.330 | | E(DIHE)=2833.432 E(IMPR)=58.118 E(VDW )=1762.147 E(ELEC)=-27657.839 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=74.929 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22002.458 grad(E)=1.359 E(BOND)=691.084 E(ANGL)=235.977 | | E(DIHE)=2833.435 E(IMPR)=56.098 E(VDW )=1762.744 E(ELEC)=-27662.500 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=74.838 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22003.901 grad(E)=1.789 E(BOND)=690.790 E(ANGL)=236.457 | | E(DIHE)=2833.468 E(IMPR)=56.786 E(VDW )=1763.249 E(ELEC)=-27665.326 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=74.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22013.429 grad(E)=1.193 E(BOND)=688.243 E(ANGL)=236.188 | | E(DIHE)=2833.404 E(IMPR)=55.779 E(VDW )=1764.357 E(ELEC)=-27672.172 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=74.804 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22014.105 grad(E)=1.481 E(BOND)=688.305 E(ANGL)=236.571 | | E(DIHE)=2833.404 E(IMPR)=56.484 E(VDW )=1764.847 E(ELEC)=-27674.540 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=74.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22018.537 grad(E)=2.417 E(BOND)=686.581 E(ANGL)=235.872 | | E(DIHE)=2833.067 E(IMPR)=58.347 E(VDW )=1766.630 E(ELEC)=-27680.109 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=74.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22019.219 grad(E)=1.727 E(BOND)=686.574 E(ANGL)=235.796 | | E(DIHE)=2833.147 E(IMPR)=56.774 E(VDW )=1766.112 E(ELEC)=-27678.621 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=74.910 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22023.328 grad(E)=1.760 E(BOND)=685.756 E(ANGL)=235.564 | | E(DIHE)=2832.918 E(IMPR)=56.867 E(VDW )=1767.630 E(ELEC)=-27683.228 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=74.990 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22023.494 grad(E)=1.443 E(BOND)=685.752 E(ANGL)=235.497 | | E(DIHE)=2832.953 E(IMPR)=56.280 E(VDW )=1767.364 E(ELEC)=-27682.472 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=74.976 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22028.235 grad(E)=1.123 E(BOND)=685.141 E(ANGL)=234.850 | | E(DIHE)=2832.834 E(IMPR)=55.807 E(VDW )=1768.332 E(ELEC)=-27686.383 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=74.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22030.836 grad(E)=1.782 E(BOND)=685.590 E(ANGL)=234.783 | | E(DIHE)=2832.700 E(IMPR)=56.987 E(VDW )=1769.913 E(ELEC)=-27692.107 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=75.003 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22033.761 grad(E)=2.798 E(BOND)=688.205 E(ANGL)=235.463 | | E(DIHE)=2832.099 E(IMPR)=60.175 E(VDW )=1772.835 E(ELEC)=-27703.972 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=75.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22035.420 grad(E)=1.616 E(BOND)=686.849 E(ANGL)=234.921 | | E(DIHE)=2832.309 E(IMPR)=56.981 E(VDW )=1771.671 E(ELEC)=-27699.526 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=75.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22040.717 grad(E)=1.087 E(BOND)=687.925 E(ANGL)=234.885 | | E(DIHE)=2831.922 E(IMPR)=56.314 E(VDW )=1773.257 E(ELEC)=-27706.431 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=75.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22041.718 grad(E)=1.457 E(BOND)=689.343 E(ANGL)=235.303 | | E(DIHE)=2831.708 E(IMPR)=57.064 E(VDW )=1774.395 E(ELEC)=-27710.991 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=75.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22047.234 grad(E)=1.259 E(BOND)=690.810 E(ANGL)=234.432 | | E(DIHE)=2831.513 E(IMPR)=56.810 E(VDW )=1776.826 E(ELEC)=-27719.247 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=75.470 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22047.273 grad(E)=1.367 E(BOND)=691.066 E(ANGL)=234.425 | | E(DIHE)=2831.504 E(IMPR)=57.030 E(VDW )=1777.064 E(ELEC)=-27720.001 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=75.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-22051.746 grad(E)=1.657 E(BOND)=691.752 E(ANGL)=232.540 | | E(DIHE)=2831.596 E(IMPR)=57.468 E(VDW )=1779.634 E(ELEC)=-27726.602 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=75.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22051.781 grad(E)=1.519 E(BOND)=691.595 E(ANGL)=232.634 | | E(DIHE)=2831.587 E(IMPR)=57.213 E(VDW )=1779.415 E(ELEC)=-27726.070 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=75.676 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22055.694 grad(E)=1.463 E(BOND)=692.664 E(ANGL)=231.483 | | E(DIHE)=2831.594 E(IMPR)=56.778 E(VDW )=1782.080 E(ELEC)=-27732.347 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=75.821 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22055.763 grad(E)=1.280 E(BOND)=692.424 E(ANGL)=231.554 | | E(DIHE)=2831.589 E(IMPR)=56.504 E(VDW )=1781.755 E(ELEC)=-27731.617 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=75.804 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22059.042 grad(E)=1.209 E(BOND)=692.573 E(ANGL)=231.472 | | E(DIHE)=2831.420 E(IMPR)=56.107 E(VDW )=1783.480 E(ELEC)=-27736.172 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=75.859 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22059.127 grad(E)=1.417 E(BOND)=692.719 E(ANGL)=231.530 | | E(DIHE)=2831.391 E(IMPR)=56.354 E(VDW )=1783.818 E(ELEC)=-27737.029 | | E(HARM)=0.000 E(CDIH)=6.221 E(NCS )=0.000 E(NOE )=75.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22062.592 grad(E)=1.182 E(BOND)=693.001 E(ANGL)=232.068 | | E(DIHE)=2831.076 E(IMPR)=55.565 E(VDW )=1785.927 E(ELEC)=-27742.355 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=75.922 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22062.596 grad(E)=1.219 E(BOND)=693.033 E(ANGL)=232.100 | | E(DIHE)=2831.067 E(IMPR)=55.604 E(VDW )=1785.996 E(ELEC)=-27742.522 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=75.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22066.227 grad(E)=1.004 E(BOND)=691.900 E(ANGL)=231.604 | | E(DIHE)=2831.033 E(IMPR)=55.263 E(VDW )=1787.577 E(ELEC)=-27745.725 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=75.956 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22066.980 grad(E)=1.480 E(BOND)=691.591 E(ANGL)=231.589 | | E(DIHE)=2831.021 E(IMPR)=55.911 E(VDW )=1788.754 E(ELEC)=-27747.980 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=75.984 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22069.301 grad(E)=1.787 E(BOND)=690.633 E(ANGL)=231.449 | | E(DIHE)=2831.179 E(IMPR)=56.135 E(VDW )=1791.709 E(ELEC)=-27752.632 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=76.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22069.962 grad(E)=1.121 E(BOND)=690.699 E(ANGL)=231.328 | | E(DIHE)=2831.122 E(IMPR)=55.116 E(VDW )=1790.731 E(ELEC)=-27751.148 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=76.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22072.529 grad(E)=0.735 E(BOND)=689.817 E(ANGL)=230.844 | | E(DIHE)=2831.034 E(IMPR)=54.683 E(VDW )=1791.835 E(ELEC)=-27752.970 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=76.046 | | 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= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-22073.372 grad(E)=0.953 E(BOND)=689.497 E(ANGL)=230.706 | | E(DIHE)=2830.959 E(IMPR)=54.975 E(VDW )=1792.972 E(ELEC)=-27754.767 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=76.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22076.101 grad(E)=0.927 E(BOND)=689.842 E(ANGL)=230.787 | | E(DIHE)=2830.892 E(IMPR)=54.608 E(VDW )=1794.665 E(ELEC)=-27759.233 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=76.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22076.134 grad(E)=1.035 E(BOND)=689.969 E(ANGL)=230.846 | | E(DIHE)=2830.886 E(IMPR)=54.722 E(VDW )=1794.883 E(ELEC)=-27759.787 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=76.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-22077.622 grad(E)=1.839 E(BOND)=691.011 E(ANGL)=231.089 | | E(DIHE)=2830.812 E(IMPR)=55.900 E(VDW )=1797.047 E(ELEC)=-27765.786 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=76.054 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-22078.024 grad(E)=1.218 E(BOND)=690.547 E(ANGL)=230.921 | | E(DIHE)=2830.832 E(IMPR)=54.908 E(VDW )=1796.348 E(ELEC)=-27763.893 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=76.059 | | 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= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-22080.633 grad(E)=0.768 E(BOND)=691.158 E(ANGL)=230.832 | | E(DIHE)=2830.763 E(IMPR)=54.535 E(VDW )=1797.862 E(ELEC)=-27768.000 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=76.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-22081.074 grad(E)=0.989 E(BOND)=691.838 E(ANGL)=230.985 | | E(DIHE)=2830.728 E(IMPR)=54.897 E(VDW )=1798.826 E(ELEC)=-27770.519 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=76.004 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22083.829 grad(E)=0.739 E(BOND)=691.810 E(ANGL)=230.498 | | E(DIHE)=2830.697 E(IMPR)=54.879 E(VDW )=1800.415 E(ELEC)=-27774.108 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=75.931 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-22084.289 grad(E)=1.020 E(BOND)=692.203 E(ANGL)=230.472 | | E(DIHE)=2830.694 E(IMPR)=55.319 E(VDW )=1801.424 E(ELEC)=-27776.285 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=75.892 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22084.800 grad(E)=2.099 E(BOND)=693.161 E(ANGL)=230.333 | | E(DIHE)=2830.795 E(IMPR)=57.292 E(VDW )=1804.332 E(ELEC)=-27782.372 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=75.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0002 ----------------------- | Etotal =-22086.035 grad(E)=1.040 E(BOND)=692.494 E(ANGL)=230.254 | | E(DIHE)=2830.742 E(IMPR)=55.341 E(VDW )=1802.974 E(ELEC)=-27779.596 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=75.813 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22088.248 grad(E)=0.732 E(BOND)=692.906 E(ANGL)=230.066 | | E(DIHE)=2830.837 E(IMPR)=54.958 E(VDW )=1804.729 E(ELEC)=-27783.416 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=75.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22088.417 grad(E)=0.920 E(BOND)=693.236 E(ANGL)=230.106 | | E(DIHE)=2830.880 E(IMPR)=55.130 E(VDW )=1805.386 E(ELEC)=-27784.803 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=75.700 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22090.791 grad(E)=0.704 E(BOND)=693.677 E(ANGL)=230.080 | | E(DIHE)=2830.851 E(IMPR)=54.836 E(VDW )=1807.458 E(ELEC)=-27789.301 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=75.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22090.976 grad(E)=0.900 E(BOND)=694.024 E(ANGL)=230.188 | | E(DIHE)=2830.853 E(IMPR)=55.067 E(VDW )=1808.242 E(ELEC)=-27790.947 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=75.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22093.252 grad(E)=1.176 E(BOND)=693.749 E(ANGL)=230.351 | | E(DIHE)=2830.771 E(IMPR)=54.954 E(VDW )=1811.263 E(ELEC)=-27795.839 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=75.534 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22093.264 grad(E)=1.097 E(BOND)=693.723 E(ANGL)=230.314 | | E(DIHE)=2830.776 E(IMPR)=54.881 E(VDW )=1811.060 E(ELEC)=-27795.520 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=75.537 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22094.527 grad(E)=1.401 E(BOND)=693.222 E(ANGL)=230.540 | | E(DIHE)=2830.708 E(IMPR)=55.069 E(VDW )=1814.059 E(ELEC)=-27799.528 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=75.522 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-22094.844 grad(E)=0.909 E(BOND)=693.268 E(ANGL)=230.402 | | E(DIHE)=2830.725 E(IMPR)=54.506 E(VDW )=1813.116 E(ELEC)=-27798.291 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=75.525 | | 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= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-22096.523 grad(E)=0.639 E(BOND)=692.470 E(ANGL)=230.174 | | E(DIHE)=2830.644 E(IMPR)=54.274 E(VDW )=1814.632 E(ELEC)=-27800.090 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=75.538 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-22097.226 grad(E)=0.885 E(BOND)=691.954 E(ANGL)=230.183 | | E(DIHE)=2830.562 E(IMPR)=54.498 E(VDW )=1816.482 E(ELEC)=-27802.223 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=75.558 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22097.928 grad(E)=1.707 E(BOND)=691.617 E(ANGL)=229.928 | | E(DIHE)=2830.496 E(IMPR)=55.983 E(VDW )=1819.841 E(ELEC)=-27807.095 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=75.635 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-22098.566 grad(E)=0.944 E(BOND)=691.613 E(ANGL)=229.944 | | E(DIHE)=2830.518 E(IMPR)=54.711 E(VDW )=1818.451 E(ELEC)=-27805.109 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=75.602 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22100.266 grad(E)=0.597 E(BOND)=691.638 E(ANGL)=229.671 | | E(DIHE)=2830.548 E(IMPR)=54.597 E(VDW )=1820.470 E(ELEC)=-27808.535 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=75.663 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22100.398 grad(E)=0.734 E(BOND)=691.792 E(ANGL)=229.664 | | E(DIHE)=2830.563 E(IMPR)=54.786 E(VDW )=1821.224 E(ELEC)=-27809.790 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=75.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22101.897 grad(E)=0.613 E(BOND)=691.912 E(ANGL)=229.506 | | E(DIHE)=2830.539 E(IMPR)=54.576 E(VDW )=1822.850 E(ELEC)=-27812.681 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=75.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-22102.101 grad(E)=0.852 E(BOND)=692.135 E(ANGL)=229.522 | | E(DIHE)=2830.534 E(IMPR)=54.766 E(VDW )=1823.725 E(ELEC)=-27814.206 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=75.747 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-22103.533 grad(E)=0.978 E(BOND)=692.649 E(ANGL)=229.440 | | E(DIHE)=2830.531 E(IMPR)=54.533 E(VDW )=1826.414 E(ELEC)=-27818.576 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=75.789 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22103.570 grad(E)=0.837 E(BOND)=692.532 E(ANGL)=229.420 | | E(DIHE)=2830.531 E(IMPR)=54.417 E(VDW )=1826.039 E(ELEC)=-27817.977 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=75.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.253 grad(E)=0.693 E(BOND)=692.948 E(ANGL)=229.183 | | E(DIHE)=2830.422 E(IMPR)=54.165 E(VDW )=1828.447 E(ELEC)=-27821.916 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=75.799 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22105.313 grad(E)=0.827 E(BOND)=693.124 E(ANGL)=229.182 | | E(DIHE)=2830.402 E(IMPR)=54.278 E(VDW )=1829.001 E(ELEC)=-27822.805 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=75.804 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-22106.439 grad(E)=1.250 E(BOND)=694.158 E(ANGL)=229.307 | | E(DIHE)=2830.431 E(IMPR)=54.658 E(VDW )=1832.115 E(ELEC)=-27828.612 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=75.799 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22106.587 grad(E)=0.908 E(BOND)=693.819 E(ANGL)=229.224 | | E(DIHE)=2830.420 E(IMPR)=54.270 E(VDW )=1831.314 E(ELEC)=-27827.138 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=75.799 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22107.963 grad(E)=0.686 E(BOND)=694.673 E(ANGL)=229.424 | | E(DIHE)=2830.469 E(IMPR)=54.090 E(VDW )=1833.796 E(ELEC)=-27831.894 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=75.774 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22107.972 grad(E)=0.740 E(BOND)=694.772 E(ANGL)=229.458 | | E(DIHE)=2830.475 E(IMPR)=54.140 E(VDW )=1834.015 E(ELEC)=-27832.308 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=75.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.283 grad(E)=0.548 E(BOND)=695.043 E(ANGL)=229.276 | | E(DIHE)=2830.364 E(IMPR)=54.175 E(VDW )=1835.849 E(ELEC)=-27835.394 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=75.711 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-22109.553 grad(E)=0.773 E(BOND)=695.432 E(ANGL)=229.257 | | E(DIHE)=2830.295 E(IMPR)=54.508 E(VDW )=1837.157 E(ELEC)=-27837.561 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=75.670 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-22110.261 grad(E)=1.342 E(BOND)=695.593 E(ANGL)=228.873 | | E(DIHE)=2830.144 E(IMPR)=55.311 E(VDW )=1840.480 E(ELEC)=-27841.847 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=75.521 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-22110.571 grad(E)=0.822 E(BOND)=695.448 E(ANGL)=228.954 | | E(DIHE)=2830.196 E(IMPR)=54.625 E(VDW )=1839.288 E(ELEC)=-27840.326 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=75.573 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22111.953 grad(E)=0.539 E(BOND)=695.148 E(ANGL)=228.564 | | E(DIHE)=2830.071 E(IMPR)=54.519 E(VDW )=1841.466 E(ELEC)=-27842.834 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=75.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-22112.153 grad(E)=0.698 E(BOND)=695.137 E(ANGL)=228.450 | | E(DIHE)=2830.010 E(IMPR)=54.733 E(VDW )=1842.688 E(ELEC)=-27844.216 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=75.408 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-22113.694 grad(E)=0.526 E(BOND)=694.859 E(ANGL)=228.689 | | E(DIHE)=2829.814 E(IMPR)=54.425 E(VDW )=1845.239 E(ELEC)=-27847.644 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=75.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22113.911 grad(E)=0.714 E(BOND)=694.918 E(ANGL)=228.950 | | E(DIHE)=2829.720 E(IMPR)=54.489 E(VDW )=1846.643 E(ELEC)=-27849.495 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=75.280 | | 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= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-22114.555 grad(E)=1.450 E(BOND)=694.955 E(ANGL)=229.629 | | E(DIHE)=2829.600 E(IMPR)=55.088 E(VDW )=1850.608 E(ELEC)=-27855.249 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=75.283 | | 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= 102 ------ stepsize= -0.0002 ----------------------- | Etotal =-22114.987 grad(E)=0.847 E(BOND)=694.811 E(ANGL)=229.286 | | E(DIHE)=2829.639 E(IMPR)=54.412 E(VDW )=1849.055 E(ELEC)=-27853.021 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=75.280 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22116.041 grad(E)=0.699 E(BOND)=694.774 E(ANGL)=229.433 | | E(DIHE)=2829.629 E(IMPR)=54.270 E(VDW )=1851.429 E(ELEC)=-27856.426 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=75.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22116.041 grad(E)=0.685 E(BOND)=694.770 E(ANGL)=229.427 | | E(DIHE)=2829.629 E(IMPR)=54.260 E(VDW )=1851.381 E(ELEC)=-27856.358 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=75.330 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22117.043 grad(E)=0.471 E(BOND)=694.524 E(ANGL)=229.192 | | E(DIHE)=2829.608 E(IMPR)=54.177 E(VDW )=1852.843 E(ELEC)=-27858.292 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=75.396 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22117.320 grad(E)=0.642 E(BOND)=694.474 E(ANGL)=229.091 | | E(DIHE)=2829.600 E(IMPR)=54.398 E(VDW )=1854.128 E(ELEC)=-27859.968 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=75.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-22118.380 grad(E)=0.819 E(BOND)=694.315 E(ANGL)=228.647 | | E(DIHE)=2829.511 E(IMPR)=54.702 E(VDW )=1856.558 E(ELEC)=-27863.225 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=75.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22118.383 grad(E)=0.777 E(BOND)=694.309 E(ANGL)=228.661 | | E(DIHE)=2829.515 E(IMPR)=54.656 E(VDW )=1856.435 E(ELEC)=-27863.061 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=75.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22119.348 grad(E)=0.703 E(BOND)=694.716 E(ANGL)=228.528 | | E(DIHE)=2829.481 E(IMPR)=54.659 E(VDW )=1858.747 E(ELEC)=-27866.721 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=75.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22119.356 grad(E)=0.640 E(BOND)=694.664 E(ANGL)=228.529 | | E(DIHE)=2829.483 E(IMPR)=54.601 E(VDW )=1858.550 E(ELEC)=-27866.414 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=75.647 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.333 grad(E)=0.478 E(BOND)=695.138 E(ANGL)=228.528 | | E(DIHE)=2829.565 E(IMPR)=54.466 E(VDW )=1859.927 E(ELEC)=-27869.221 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=75.678 | | 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= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.653 grad(E)=0.699 E(BOND)=695.821 E(ANGL)=228.658 | | E(DIHE)=2829.652 E(IMPR)=54.595 E(VDW )=1861.302 E(ELEC)=-27871.983 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=75.710 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-22121.343 grad(E)=1.040 E(BOND)=696.742 E(ANGL)=228.821 | | E(DIHE)=2829.724 E(IMPR)=54.871 E(VDW )=1864.010 E(ELEC)=-27876.767 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=75.732 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-22121.536 grad(E)=0.675 E(BOND)=696.383 E(ANGL)=228.725 | | E(DIHE)=2829.699 E(IMPR)=54.494 E(VDW )=1863.140 E(ELEC)=-27875.246 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=75.724 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22122.649 grad(E)=0.481 E(BOND)=696.347 E(ANGL)=228.637 | | E(DIHE)=2829.751 E(IMPR)=54.097 E(VDW )=1864.849 E(ELEC)=-27877.527 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=75.709 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-22122.807 grad(E)=0.643 E(BOND)=696.479 E(ANGL)=228.687 | | E(DIHE)=2829.782 E(IMPR)=54.053 E(VDW )=1865.794 E(ELEC)=-27878.767 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=75.702 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-22123.433 grad(E)=1.150 E(BOND)=696.387 E(ANGL)=228.508 | | E(DIHE)=2829.771 E(IMPR)=54.320 E(VDW )=1868.149 E(ELEC)=-27881.724 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=75.653 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-22123.594 grad(E)=0.769 E(BOND)=696.358 E(ANGL)=228.527 | | E(DIHE)=2829.772 E(IMPR)=53.988 E(VDW )=1867.409 E(ELEC)=-27880.805 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=75.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-22124.605 grad(E)=0.504 E(BOND)=696.343 E(ANGL)=228.417 | | E(DIHE)=2829.749 E(IMPR)=53.740 E(VDW )=1868.949 E(ELEC)=-27882.974 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=75.623 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-22124.694 grad(E)=0.634 E(BOND)=696.426 E(ANGL)=228.429 | | E(DIHE)=2829.742 E(IMPR)=53.794 E(VDW )=1869.567 E(ELEC)=-27883.829 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=75.606 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.658 grad(E)=0.524 E(BOND)=696.467 E(ANGL)=228.449 | | E(DIHE)=2829.753 E(IMPR)=53.673 E(VDW )=1871.016 E(ELEC)=-27886.169 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=75.567 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22125.757 grad(E)=0.699 E(BOND)=696.558 E(ANGL)=228.508 | | E(DIHE)=2829.764 E(IMPR)=53.802 E(VDW )=1871.664 E(ELEC)=-27887.199 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=75.551 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22126.578 grad(E)=0.871 E(BOND)=696.484 E(ANGL)=228.624 | | E(DIHE)=2829.748 E(IMPR)=54.075 E(VDW )=1873.715 E(ELEC)=-27890.310 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=75.503 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22126.623 grad(E)=0.699 E(BOND)=696.455 E(ANGL)=228.577 | | E(DIHE)=2829.750 E(IMPR)=53.902 E(VDW )=1873.330 E(ELEC)=-27889.734 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=75.512 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.576 grad(E)=0.508 E(BOND)=696.108 E(ANGL)=228.685 | | E(DIHE)=2829.698 E(IMPR)=53.755 E(VDW )=1874.945 E(ELEC)=-27891.818 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=75.470 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22127.586 grad(E)=0.559 E(BOND)=696.093 E(ANGL)=228.711 | | E(DIHE)=2829.694 E(IMPR)=53.793 E(VDW )=1875.127 E(ELEC)=-27892.049 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=75.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.454 grad(E)=0.397 E(BOND)=695.686 E(ANGL)=228.649 | | E(DIHE)=2829.602 E(IMPR)=53.703 E(VDW )=1876.209 E(ELEC)=-27893.338 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=75.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.662 grad(E)=0.548 E(BOND)=695.554 E(ANGL)=228.710 | | E(DIHE)=2829.538 E(IMPR)=53.777 E(VDW )=1877.069 E(ELEC)=-27894.341 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=75.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-22129.104 grad(E)=1.154 E(BOND)=695.966 E(ANGL)=228.832 | | E(DIHE)=2829.328 E(IMPR)=54.456 E(VDW )=1878.866 E(ELEC)=-27897.543 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=75.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-22129.324 grad(E)=0.706 E(BOND)=695.741 E(ANGL)=228.742 | | E(DIHE)=2829.402 E(IMPR)=53.960 E(VDW )=1878.203 E(ELEC)=-27896.376 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=75.405 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.072 grad(E)=0.482 E(BOND)=696.246 E(ANGL)=228.821 | | E(DIHE)=2829.300 E(IMPR)=53.914 E(VDW )=1879.325 E(ELEC)=-27898.678 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=75.417 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22130.085 grad(E)=0.543 E(BOND)=696.348 E(ANGL)=228.849 | | E(DIHE)=2829.286 E(IMPR)=53.960 E(VDW )=1879.497 E(ELEC)=-27899.025 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=75.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.771 grad(E)=0.399 E(BOND)=696.556 E(ANGL)=228.700 | | E(DIHE)=2829.305 E(IMPR)=53.910 E(VDW )=1880.227 E(ELEC)=-27900.505 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=75.430 | | 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= 0.0002 ----------------------- | Etotal =-22131.028 grad(E)=0.581 E(BOND)=696.928 E(ANGL)=228.624 | | E(DIHE)=2829.333 E(IMPR)=54.089 E(VDW )=1881.036 E(ELEC)=-27902.114 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=75.444 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22131.716 grad(E)=0.841 E(BOND)=697.330 E(ANGL)=228.293 | | E(DIHE)=2829.298 E(IMPR)=54.251 E(VDW )=1882.719 E(ELEC)=-27904.728 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=75.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22131.771 grad(E)=0.651 E(BOND)=697.201 E(ANGL)=228.334 | | E(DIHE)=2829.304 E(IMPR)=54.098 E(VDW )=1882.357 E(ELEC)=-27904.173 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=75.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22132.472 grad(E)=0.593 E(BOND)=697.453 E(ANGL)=228.068 | | E(DIHE)=2829.220 E(IMPR)=54.212 E(VDW )=1883.722 E(ELEC)=-27906.245 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=75.446 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22132.474 grad(E)=0.561 E(BOND)=697.433 E(ANGL)=228.077 | | E(DIHE)=2829.224 E(IMPR)=54.181 E(VDW )=1883.650 E(ELEC)=-27906.137 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=75.446 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22133.242 grad(E)=0.382 E(BOND)=697.560 E(ANGL)=228.175 | | E(DIHE)=2829.246 E(IMPR)=53.942 E(VDW )=1884.658 E(ELEC)=-27907.897 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=75.446 | | 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= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-22133.464 grad(E)=0.512 E(BOND)=697.846 E(ANGL)=228.373 | | E(DIHE)=2829.270 E(IMPR)=53.885 E(VDW )=1885.576 E(ELEC)=-27909.473 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=75.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-22134.091 grad(E)=0.853 E(BOND)=697.927 E(ANGL)=228.888 | | E(DIHE)=2829.236 E(IMPR)=53.936 E(VDW )=1887.233 E(ELEC)=-27912.449 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=75.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-22134.128 grad(E)=0.684 E(BOND)=697.875 E(ANGL)=228.766 | | E(DIHE)=2829.241 E(IMPR)=53.836 E(VDW )=1886.913 E(ELEC)=-27911.881 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=75.441 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22134.765 grad(E)=0.520 E(BOND)=697.866 E(ANGL)=229.149 | | E(DIHE)=2829.191 E(IMPR)=53.599 E(VDW )=1888.275 E(ELEC)=-27914.039 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=75.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22134.766 grad(E)=0.499 E(BOND)=697.860 E(ANGL)=229.130 | | E(DIHE)=2829.193 E(IMPR)=53.594 E(VDW )=1888.221 E(ELEC)=-27913.955 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=75.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22135.292 grad(E)=0.382 E(BOND)=697.522 E(ANGL)=229.040 | | E(DIHE)=2829.147 E(IMPR)=53.566 E(VDW )=1888.866 E(ELEC)=-27914.605 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=75.439 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-22135.529 grad(E)=0.581 E(BOND)=697.223 E(ANGL)=229.002 | | E(DIHE)=2829.092 E(IMPR)=53.733 E(VDW )=1889.686 E(ELEC)=-27915.418 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=75.446 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22136.113 grad(E)=0.674 E(BOND)=696.746 E(ANGL)=228.721 | | E(DIHE)=2828.936 E(IMPR)=54.006 E(VDW )=1891.077 E(ELEC)=-27916.747 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=75.487 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22136.146 grad(E)=0.536 E(BOND)=696.808 E(ANGL)=228.756 | | E(DIHE)=2828.965 E(IMPR)=53.862 E(VDW )=1890.811 E(ELEC)=-27916.496 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=75.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22136.797 grad(E)=0.421 E(BOND)=696.601 E(ANGL)=228.593 | | E(DIHE)=2828.910 E(IMPR)=53.938 E(VDW )=1891.744 E(ELEC)=-27917.786 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=75.523 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-22136.847 grad(E)=0.534 E(BOND)=696.575 E(ANGL)=228.568 | | E(DIHE)=2828.892 E(IMPR)=54.059 E(VDW )=1892.084 E(ELEC)=-27918.249 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=75.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-22137.416 grad(E)=0.649 E(BOND)=696.678 E(ANGL)=228.728 | | E(DIHE)=2828.812 E(IMPR)=54.227 E(VDW )=1893.304 E(ELEC)=-27920.451 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=75.569 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22137.437 grad(E)=0.541 E(BOND)=696.637 E(ANGL)=228.688 | | E(DIHE)=2828.824 E(IMPR)=54.135 E(VDW )=1893.110 E(ELEC)=-27920.105 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=75.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22138.016 grad(E)=0.519 E(BOND)=696.764 E(ANGL)=228.888 | | E(DIHE)=2828.805 E(IMPR)=54.082 E(VDW )=1894.139 E(ELEC)=-27921.957 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=75.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22138.016 grad(E)=0.510 E(BOND)=696.760 E(ANGL)=228.883 | | E(DIHE)=2828.806 E(IMPR)=54.077 E(VDW )=1894.122 E(ELEC)=-27921.926 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=75.554 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22138.672 grad(E)=0.373 E(BOND)=696.823 E(ANGL)=228.893 | | E(DIHE)=2828.873 E(IMPR)=53.773 E(VDW )=1895.011 E(ELEC)=-27923.254 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=75.514 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22138.718 grad(E)=0.467 E(BOND)=696.900 E(ANGL)=228.930 | | E(DIHE)=2828.900 E(IMPR)=53.748 E(VDW )=1895.319 E(ELEC)=-27923.705 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=75.501 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-22139.256 grad(E)=0.663 E(BOND)=697.038 E(ANGL)=228.678 | | E(DIHE)=2828.832 E(IMPR)=53.862 E(VDW )=1896.273 E(ELEC)=-27925.080 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=75.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22139.259 grad(E)=0.613 E(BOND)=697.019 E(ANGL)=228.690 | | E(DIHE)=2828.836 E(IMPR)=53.829 E(VDW )=1896.202 E(ELEC)=-27924.980 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=75.444 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22139.782 grad(E)=0.480 E(BOND)=697.332 E(ANGL)=228.539 | | E(DIHE)=2828.772 E(IMPR)=53.861 E(VDW )=1897.049 E(ELEC)=-27926.423 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=75.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22139.783 grad(E)=0.464 E(BOND)=697.317 E(ANGL)=228.541 | | E(DIHE)=2828.774 E(IMPR)=53.849 E(VDW )=1897.021 E(ELEC)=-27926.375 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=75.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22140.248 grad(E)=0.337 E(BOND)=697.486 E(ANGL)=228.544 | | E(DIHE)=2828.790 E(IMPR)=53.824 E(VDW )=1897.492 E(ELEC)=-27927.400 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=75.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-22140.470 grad(E)=0.472 E(BOND)=697.841 E(ANGL)=228.625 | | E(DIHE)=2828.816 E(IMPR)=53.941 E(VDW )=1898.121 E(ELEC)=-27928.743 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=75.239 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22140.854 grad(E)=0.850 E(BOND)=698.157 E(ANGL)=228.652 | | E(DIHE)=2828.823 E(IMPR)=54.272 E(VDW )=1899.113 E(ELEC)=-27930.691 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=75.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22140.947 grad(E)=0.574 E(BOND)=698.024 E(ANGL)=228.618 | | E(DIHE)=2828.820 E(IMPR)=54.029 E(VDW )=1898.807 E(ELEC)=-27930.098 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=75.155 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22141.524 grad(E)=0.385 E(BOND)=698.038 E(ANGL)=228.580 | | E(DIHE)=2828.810 E(IMPR)=53.913 E(VDW )=1899.434 E(ELEC)=-27931.103 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=75.095 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22141.550 grad(E)=0.460 E(BOND)=698.073 E(ANGL)=228.591 | | E(DIHE)=2828.808 E(IMPR)=53.948 E(VDW )=1899.602 E(ELEC)=-27931.367 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=75.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22142.106 grad(E)=0.328 E(BOND)=697.814 E(ANGL)=228.495 | | E(DIHE)=2828.738 E(IMPR)=53.927 E(VDW )=1899.999 E(ELEC)=-27931.850 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=75.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-22142.235 grad(E)=0.455 E(BOND)=697.711 E(ANGL)=228.474 | | E(DIHE)=2828.688 E(IMPR)=54.041 E(VDW )=1900.310 E(ELEC)=-27932.217 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=75.067 | | 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= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-22142.748 grad(E)=0.663 E(BOND)=697.646 E(ANGL)=228.591 | | E(DIHE)=2828.720 E(IMPR)=54.088 E(VDW )=1900.972 E(ELEC)=-27933.516 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=75.093 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-22142.777 grad(E)=0.533 E(BOND)=697.627 E(ANGL)=228.551 | | E(DIHE)=2828.713 E(IMPR)=54.009 E(VDW )=1900.846 E(ELEC)=-27933.273 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=75.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22143.138 grad(E)=0.665 E(BOND)=697.726 E(ANGL)=228.676 | | E(DIHE)=2828.724 E(IMPR)=54.097 E(VDW )=1901.360 E(ELEC)=-27934.511 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=75.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-22143.184 grad(E)=0.483 E(BOND)=697.679 E(ANGL)=228.630 | | E(DIHE)=2828.720 E(IMPR)=53.981 E(VDW )=1901.230 E(ELEC)=-27934.203 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=75.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22143.656 grad(E)=0.348 E(BOND)=697.660 E(ANGL)=228.582 | | E(DIHE)=2828.703 E(IMPR)=53.946 E(VDW )=1901.512 E(ELEC)=-27934.896 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=75.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22143.749 grad(E)=0.481 E(BOND)=697.712 E(ANGL)=228.589 | | E(DIHE)=2828.693 E(IMPR)=54.035 E(VDW )=1901.709 E(ELEC)=-27935.366 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=75.206 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-22144.141 grad(E)=0.614 E(BOND)=697.485 E(ANGL)=228.427 | | E(DIHE)=2828.686 E(IMPR)=54.070 E(VDW )=1902.183 E(ELEC)=-27935.978 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=75.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-22144.176 grad(E)=0.468 E(BOND)=697.512 E(ANGL)=228.449 | | E(DIHE)=2828.687 E(IMPR)=53.981 E(VDW )=1902.076 E(ELEC)=-27935.843 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=75.291 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22144.690 grad(E)=0.335 E(BOND)=697.224 E(ANGL)=228.271 | | E(DIHE)=2828.655 E(IMPR)=53.852 E(VDW )=1902.376 E(ELEC)=-27936.089 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=75.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22144.721 grad(E)=0.413 E(BOND)=697.176 E(ANGL)=228.239 | | E(DIHE)=2828.646 E(IMPR)=53.866 E(VDW )=1902.474 E(ELEC)=-27936.166 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=75.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-22145.154 grad(E)=0.488 E(BOND)=697.247 E(ANGL)=228.258 | | E(DIHE)=2828.710 E(IMPR)=53.838 E(VDW )=1902.738 E(ELEC)=-27937.011 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=75.400 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22145.155 grad(E)=0.509 E(BOND)=697.254 E(ANGL)=228.261 | | E(DIHE)=2828.713 E(IMPR)=53.847 E(VDW )=1902.750 E(ELEC)=-27937.048 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=75.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22145.600 grad(E)=0.421 E(BOND)=697.611 E(ANGL)=228.333 | | E(DIHE)=2828.744 E(IMPR)=53.889 E(VDW )=1902.998 E(ELEC)=-27938.205 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=75.367 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22145.601 grad(E)=0.433 E(BOND)=697.625 E(ANGL)=228.337 | | E(DIHE)=2828.745 E(IMPR)=53.897 E(VDW )=1903.006 E(ELEC)=-27938.239 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=75.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22146.036 grad(E)=0.314 E(BOND)=697.836 E(ANGL)=228.337 | | E(DIHE)=2828.717 E(IMPR)=53.936 E(VDW )=1903.160 E(ELEC)=-27938.947 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=75.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22146.112 grad(E)=0.422 E(BOND)=698.023 E(ANGL)=228.369 | | E(DIHE)=2828.701 E(IMPR)=54.061 E(VDW )=1903.260 E(ELEC)=-27939.389 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=75.268 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-22146.565 grad(E)=0.507 E(BOND)=698.022 E(ANGL)=228.334 | | E(DIHE)=2828.735 E(IMPR)=54.039 E(VDW )=1903.345 E(ELEC)=-27939.758 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=75.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22146.568 grad(E)=0.471 E(BOND)=698.013 E(ANGL)=228.331 | | E(DIHE)=2828.732 E(IMPR)=54.022 E(VDW )=1903.338 E(ELEC)=-27939.732 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=75.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22146.793 grad(E)=0.692 E(BOND)=697.925 E(ANGL)=228.318 | | E(DIHE)=2828.768 E(IMPR)=54.049 E(VDW )=1903.376 E(ELEC)=-27939.890 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=75.095 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-22146.870 grad(E)=0.435 E(BOND)=697.932 E(ANGL)=228.308 | | E(DIHE)=2828.756 E(IMPR)=53.927 E(VDW )=1903.361 E(ELEC)=-27939.838 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=75.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22147.249 grad(E)=0.296 E(BOND)=697.868 E(ANGL)=228.300 | | E(DIHE)=2828.759 E(IMPR)=53.803 E(VDW )=1903.334 E(ELEC)=-27939.992 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=75.092 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22147.369 grad(E)=0.390 E(BOND)=697.893 E(ANGL)=228.344 | | E(DIHE)=2828.765 E(IMPR)=53.777 E(VDW )=1903.312 E(ELEC)=-27940.138 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=75.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-22147.758 grad(E)=0.507 E(BOND)=697.987 E(ANGL)=228.570 | | E(DIHE)=2828.745 E(IMPR)=53.797 E(VDW )=1903.186 E(ELEC)=-27940.676 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=75.040 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22147.758 grad(E)=0.495 E(BOND)=697.982 E(ANGL)=228.563 | | E(DIHE)=2828.746 E(IMPR)=53.790 E(VDW )=1903.189 E(ELEC)=-27940.663 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=75.040 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.133 grad(E)=0.389 E(BOND)=698.063 E(ANGL)=228.827 | | E(DIHE)=2828.709 E(IMPR)=53.688 E(VDW )=1903.066 E(ELEC)=-27941.088 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=75.027 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22148.133 grad(E)=0.375 E(BOND)=698.057 E(ANGL)=228.816 | | E(DIHE)=2828.710 E(IMPR)=53.684 E(VDW )=1903.070 E(ELEC)=-27941.074 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=75.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.455 grad(E)=0.273 E(BOND)=697.825 E(ANGL)=228.711 | | E(DIHE)=2828.665 E(IMPR)=53.715 E(VDW )=1903.006 E(ELEC)=-27941.005 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=75.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.594 grad(E)=0.381 E(BOND)=697.628 E(ANGL)=228.636 | | E(DIHE)=2828.614 E(IMPR)=53.855 E(VDW )=1902.934 E(ELEC)=-27940.919 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=75.031 | | 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= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-22148.978 grad(E)=0.503 E(BOND)=697.265 E(ANGL)=228.567 | | E(DIHE)=2828.543 E(IMPR)=54.030 E(VDW )=1902.751 E(ELEC)=-27940.809 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=75.017 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-22148.988 grad(E)=0.430 E(BOND)=697.300 E(ANGL)=228.567 | | E(DIHE)=2828.552 E(IMPR)=53.970 E(VDW )=1902.776 E(ELEC)=-27940.825 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=75.019 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22149.244 grad(E)=0.584 E(BOND)=697.346 E(ANGL)=228.774 | | E(DIHE)=2828.566 E(IMPR)=54.048 E(VDW )=1902.611 E(ELEC)=-27941.201 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=74.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-22149.280 grad(E)=0.420 E(BOND)=697.316 E(ANGL)=228.708 | | E(DIHE)=2828.562 E(IMPR)=53.957 E(VDW )=1902.652 E(ELEC)=-27941.104 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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 | ------------------------------------------------------------------------------- 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= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.505 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.505 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.505 NOEPRI: RMS diff. = 0.032, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.505 NOEPRI: RMS diff. = 0.032, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 3.008 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.245 E(NOE)= 2.996 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.206 E(NOE)= 2.126 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.299 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.219 E(NOE)= 2.399 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.505 NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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= 2.931 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.131 E(NOE)= 0.860 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.986 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.126 E(NOE)= 0.798 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 3.008 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.267 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.614 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.164 E(NOE)= 1.337 ========== 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)= 2.996 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.236 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.176 E(NOE)= 1.546 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.864 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.164 E(NOE)= 1.343 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.587 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.206 E(NOE)= 2.126 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.713 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.163 E(NOE)= 1.330 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.863 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.365 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.195 E(NOE)= 1.898 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.804 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.163 E(NOE)= 1.334 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.719 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.169 E(NOE)= 1.433 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.143 E(NOE)= 1.024 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.495 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.135 E(NOE)= 0.911 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.915 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.163 E(NOE)= 1.334 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.467 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.167 E(NOE)= 1.402 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.651 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.171 E(NOE)= 1.469 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.370 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.160 E(NOE)= 1.276 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.421 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.181 E(NOE)= 1.642 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.538 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.118 E(NOE)= 0.692 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.299 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.219 E(NOE)= 2.399 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.324 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.184 E(NOE)= 1.694 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.505 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.248 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.148 E(NOE)= 1.093 NOEPRI: RMS diff. = 0.032, #(violat.> 0.1)= 32 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.1)= 32 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.319632E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.933 Energy= 0.008 C= 1.000 Equil= 132.000 Delta= 5.067 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.707 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.707324 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.267 1.329 -0.062 0.946 250.000 ( 39 C | 40 N ) 1.273 1.329 -0.056 0.773 250.000 ( 97 N | 97 CA ) 1.404 1.458 -0.054 0.736 250.000 ( 99 CA | 99 C ) 1.469 1.525 -0.056 0.794 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187280E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 18 N | 18 CA | 18 C ) 105.825 111.140 -5.314 2.151 250.000 ( 30 HN | 30 N | 30 CA ) 113.939 119.237 -5.297 0.427 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.213 109.283 -5.071 0.392 50.000 ( 31 HN | 31 N | 31 CA ) 113.358 119.237 -5.878 0.526 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.934 109.283 -5.349 0.436 50.000 ( 30 C | 31 N | 31 HN ) 124.271 119.249 5.022 0.384 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.370 108.693 5.677 0.491 50.000 ( 50 N | 50 CA | 50 HA ) 102.921 108.051 -5.129 0.401 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.716 108.128 6.588 0.661 50.000 ( 80 HN | 80 N | 80 CA ) 113.277 119.237 -5.960 0.541 50.000 ( 95 N | 95 CA | 95 C ) 105.730 111.140 -5.409 2.228 250.000 ( 97 HN | 97 N | 97 CA ) 114.095 119.237 -5.142 0.403 50.000 ( 98 HA | 98 CA | 98 C ) 114.670 108.991 5.679 0.491 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 114.904 109.469 5.434 0.450 50.000 ( 100 N | 100 CA | 100 HA ) 100.928 108.051 -7.122 0.773 50.000 ( 100 HA | 100 CA | 100 C ) 114.818 108.991 5.826 0.517 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.219 109.283 -7.064 0.760 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.752 109.283 -7.531 0.864 50.000 ( 123 HN | 123 N | 123 CA ) 111.462 119.237 -7.775 0.921 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.079 109.283 -5.204 0.412 50.000 ( 122 C | 123 N | 123 HN ) 125.028 119.249 5.779 0.509 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.027 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02719 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -174.906 180.000 -5.094 0.790 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -174.843 180.000 -5.157 0.810 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.900 180.000 5.100 0.792 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.677 180.000 5.323 0.863 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -172.171 180.000 -7.829 1.867 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.452 180.000 -5.548 0.937 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.260 180.000 -6.740 1.384 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.241 180.000 -5.759 1.010 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.422 180.000 -5.578 0.948 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.784 180.000 -5.216 0.829 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 174.347 180.000 5.653 0.973 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.244 180.000 -5.756 1.009 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.188 180.000 7.812 1.859 100.000 0 ( 123 CA | 123 C | 124 N | 124 CA ) 174.741 180.000 5.259 0.842 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.141 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14076 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 SELRPN: 3999 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5959 SELRPN: 1960 atoms have been selected out of 5959 SELRPN: 1960 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 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 5959 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11997 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22304.719 grad(E)=2.482 E(BOND)=697.316 E(ANGL)=125.181 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1902.652 E(ELEC)=-27941.104 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3448 ----------------------- | Etotal =6331.665 grad(E)=120.569 E(BOND)=10106.568 E(ANGL)=19308.670 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=2509.478 E(ELEC)=-28504.287 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-22304.805 grad(E)=2.484 E(BOND)=697.943 E(ANGL)=125.512 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1902.627 E(ELEC)=-27942.122 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22304.953 grad(E)=2.483 E(BOND)=698.105 E(ANGL)=125.400 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1902.547 E(ELEC)=-27942.240 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-22305.122 grad(E)=2.491 E(BOND)=698.699 E(ANGL)=125.151 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1902.350 E(ELEC)=-27942.558 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22305.660 grad(E)=2.485 E(BOND)=698.777 E(ANGL)=125.044 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1902.076 E(ELEC)=-27942.792 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-22306.156 grad(E)=2.483 E(BOND)=699.354 E(ANGL)=124.888 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1901.665 E(ELEC)=-27943.299 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 8 ------ stepsize= 0.0020 ----------------------- | Etotal =-22305.951 grad(E)=2.541 E(BOND)=698.777 E(ANGL)=127.736 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1901.094 E(ELEC)=-27944.794 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-22306.308 grad(E)=2.487 E(BOND)=699.040 E(ANGL)=125.873 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1901.431 E(ELEC)=-27943.887 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22306.502 grad(E)=2.481 E(BOND)=696.807 E(ANGL)=125.477 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1901.055 E(ELEC)=-27941.077 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22306.519 grad(E)=2.483 E(BOND)=695.961 E(ANGL)=125.342 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1900.909 E(ELEC)=-27939.966 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-22306.705 grad(E)=2.482 E(BOND)=695.864 E(ANGL)=125.239 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1900.598 E(ELEC)=-27939.640 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 13 ------ stepsize= 0.0044 ----------------------- | Etotal =-22307.368 grad(E)=2.497 E(BOND)=695.568 E(ANGL)=124.557 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1898.385 E(ELEC)=-27937.114 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 14 ------ stepsize= 0.0010 ----------------------- | Etotal =-22306.922 grad(E)=2.578 E(BOND)=702.398 E(ANGL)=128.890 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1896.541 E(ELEC)=-27945.986 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-22307.704 grad(E)=2.488 E(BOND)=698.114 E(ANGL)=125.972 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1897.610 E(ELEC)=-27940.636 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22307.888 grad(E)=2.480 E(BOND)=697.749 E(ANGL)=125.262 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1897.127 E(ELEC)=-27939.261 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22307.890 grad(E)=2.481 E(BOND)=697.715 E(ANGL)=125.169 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1897.061 E(ELEC)=-27939.070 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22307.973 grad(E)=2.481 E(BOND)=697.659 E(ANGL)=125.108 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1896.908 E(ELEC)=-27938.884 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 19 ------ stepsize= 0.0041 ----------------------- | Etotal =-22308.462 grad(E)=2.493 E(BOND)=697.274 E(ANGL)=124.663 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1895.575 E(ELEC)=-27937.209 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 20 ------ stepsize= 0.0024 ----------------------- | Etotal =-22308.538 grad(E)=2.511 E(BOND)=697.149 E(ANGL)=124.489 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1894.841 E(ELEC)=-27936.252 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-22309.098 grad(E)=2.489 E(BOND)=699.213 E(ANGL)=125.612 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1892.764 E(ELEC)=-27937.923 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22309.109 grad(E)=2.486 E(BOND)=698.940 E(ANGL)=125.436 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1893.002 E(ELEC)=-27937.722 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-22309.328 grad(E)=2.482 E(BOND)=698.176 E(ANGL)=125.199 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1892.514 E(ELEC)=-27936.451 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-22309.422 grad(E)=2.483 E(BOND)=697.392 E(ANGL)=124.926 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1891.934 E(ELEC)=-27934.910 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-22309.606 grad(E)=2.484 E(BOND)=697.730 E(ANGL)=125.840 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1891.465 E(ELEC)=-27935.877 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22309.610 grad(E)=2.486 E(BOND)=697.796 E(ANGL)=125.987 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1891.396 E(ELEC)=-27936.024 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-22309.804 grad(E)=2.486 E(BOND)=696.055 E(ANGL)=125.063 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1890.833 E(ELEC)=-27932.990 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22309.804 grad(E)=2.486 E(BOND)=695.986 E(ANGL)=125.029 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1890.811 E(ELEC)=-27932.866 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-22310.158 grad(E)=2.484 E(BOND)=695.921 E(ANGL)=124.894 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1890.275 E(ELEC)=-27932.483 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 30 ------ stepsize= 0.0024 ----------------------- | Etotal =-22310.829 grad(E)=2.494 E(BOND)=696.211 E(ANGL)=124.435 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1888.151 E(ELEC)=-27930.861 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0017 ----------------------- | Etotal =-22308.414 grad(E)=2.668 E(BOND)=705.530 E(ANGL)=131.337 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1886.033 E(ELEC)=-27942.549 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-22311.075 grad(E)=2.483 E(BOND)=697.928 E(ANGL)=125.766 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1887.586 E(ELEC)=-27933.590 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22311.157 grad(E)=2.483 E(BOND)=696.896 E(ANGL)=124.962 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1887.412 E(ELEC)=-27931.662 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22311.157 grad(E)=2.483 E(BOND)=696.884 E(ANGL)=124.953 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1887.410 E(ELEC)=-27931.640 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-22311.281 grad(E)=2.482 E(BOND)=696.711 E(ANGL)=124.835 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1887.249 E(ELEC)=-27931.311 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 36 ------ stepsize= 0.0015 ----------------------- | Etotal =-22311.478 grad(E)=2.494 E(BOND)=696.223 E(ANGL)=124.496 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1886.694 E(ELEC)=-27930.125 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-22311.933 grad(E)=2.486 E(BOND)=697.383 E(ANGL)=125.500 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1886.348 E(ELEC)=-27932.399 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-22312.036 grad(E)=2.491 E(BOND)=698.345 E(ANGL)=126.348 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1886.128 E(ELEC)=-27934.092 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-22312.466 grad(E)=2.484 E(BOND)=696.771 E(ANGL)=124.918 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1885.288 E(ELEC)=-27930.678 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22312.471 grad(E)=2.483 E(BOND)=696.886 E(ANGL)=125.049 | | E(DIHE)=2828.562 E(IMPR)=2.045 E(VDW )=1885.362 E(ELEC)=-27931.003 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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 | ------------------------------------------------------------------------------- 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 5959 X-PLOR> vector do (refx=x) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 821545 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 =-24575.320 grad(E)=2.284 E(BOND)=696.886 E(ANGL)=125.049 | | E(DIHE)=565.712 E(IMPR)=2.045 E(VDW )=1885.362 E(ELEC)=-27931.003 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=74.989 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24584.492 grad(E)=1.946 E(BOND)=693.829 E(ANGL)=125.495 | | E(DIHE)=565.947 E(IMPR)=2.144 E(VDW )=1883.876 E(ELEC)=-27935.173 | | E(HARM)=0.010 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=74.830 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24605.559 grad(E)=2.349 E(BOND)=693.505 E(ANGL)=133.809 | | E(DIHE)=567.275 E(IMPR)=2.846 E(VDW )=1876.746 E(ELEC)=-27956.212 | | E(HARM)=0.373 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=74.053 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24634.848 grad(E)=1.930 E(BOND)=687.206 E(ANGL)=149.880 | | E(DIHE)=567.514 E(IMPR)=4.912 E(VDW )=1867.331 E(ELEC)=-27985.035 | | E(HARM)=1.658 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=68.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24634.882 grad(E)=1.859 E(BOND)=686.716 E(ANGL)=149.154 | | E(DIHE)=567.504 E(IMPR)=4.826 E(VDW )=1867.615 E(ELEC)=-27984.085 | | E(HARM)=1.598 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=68.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24660.300 grad(E)=1.509 E(BOND)=683.089 E(ANGL)=154.214 | | E(DIHE)=568.454 E(IMPR)=7.307 E(VDW )=1857.741 E(ELEC)=-28001.561 | | E(HARM)=3.043 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=64.889 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24665.123 grad(E)=2.146 E(BOND)=687.484 E(ANGL)=160.571 | | E(DIHE)=569.183 E(IMPR)=9.409 E(VDW )=1851.839 E(ELEC)=-28013.185 | | E(HARM)=4.433 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=62.517 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24675.454 grad(E)=2.606 E(BOND)=694.859 E(ANGL)=171.127 | | E(DIHE)=570.711 E(IMPR)=16.116 E(VDW )=1835.779 E(ELEC)=-28038.229 | | E(HARM)=9.211 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=58.685 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24683.746 grad(E)=1.417 E(BOND)=683.878 E(ANGL)=165.217 | | E(DIHE)=570.072 E(IMPR)=13.207 E(VDW )=1841.657 E(ELEC)=-28028.420 | | E(HARM)=7.037 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=60.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24695.449 grad(E)=1.065 E(BOND)=681.122 E(ANGL)=165.631 | | E(DIHE)=570.404 E(IMPR)=14.760 E(VDW )=1838.775 E(ELEC)=-28036.090 | | E(HARM)=8.163 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=59.320 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24697.923 grad(E)=1.507 E(BOND)=682.841 E(ANGL)=167.203 | | E(DIHE)=570.658 E(IMPR)=15.973 E(VDW )=1836.855 E(ELEC)=-28041.618 | | E(HARM)=9.106 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=58.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24707.835 grad(E)=1.690 E(BOND)=684.948 E(ANGL)=168.927 | | E(DIHE)=571.379 E(IMPR)=20.369 E(VDW )=1833.038 E(ELEC)=-28058.729 | | E(HARM)=12.643 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=56.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24708.809 grad(E)=1.266 E(BOND)=682.412 E(ANGL)=167.797 | | E(DIHE)=571.202 E(IMPR)=19.285 E(VDW )=1833.811 E(ELEC)=-28054.771 | | E(HARM)=11.732 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=56.716 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24719.005 grad(E)=0.965 E(BOND)=681.448 E(ANGL)=170.423 | | E(DIHE)=571.638 E(IMPR)=22.400 E(VDW )=1831.721 E(ELEC)=-28068.816 | | E(HARM)=14.601 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=55.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24720.296 grad(E)=1.281 E(BOND)=682.964 E(ANGL)=172.764 | | E(DIHE)=571.877 E(IMPR)=24.103 E(VDW )=1830.881 E(ELEC)=-28075.942 | | E(HARM)=16.244 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=54.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24728.293 grad(E)=1.484 E(BOND)=680.360 E(ANGL)=177.607 | | E(DIHE)=572.336 E(IMPR)=27.650 E(VDW )=1830.954 E(ELEC)=-28093.834 | | E(HARM)=20.599 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=54.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24729.081 grad(E)=1.114 E(BOND)=679.206 E(ANGL)=175.987 | | E(DIHE)=572.221 E(IMPR)=26.790 E(VDW )=1830.843 E(ELEC)=-28089.698 | | E(HARM)=19.507 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=54.353 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24737.094 grad(E)=0.891 E(BOND)=677.091 E(ANGL)=177.101 | | E(DIHE)=572.348 E(IMPR)=27.884 E(VDW )=1830.804 E(ELEC)=-28100.329 | | E(HARM)=21.570 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=54.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24737.481 grad(E)=1.095 E(BOND)=677.593 E(ANGL)=177.822 | | E(DIHE)=572.390 E(IMPR)=28.205 E(VDW )=1830.854 E(ELEC)=-28103.248 | | E(HARM)=22.193 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=54.756 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24744.338 grad(E)=1.237 E(BOND)=680.118 E(ANGL)=179.392 | | E(DIHE)=572.742 E(IMPR)=30.101 E(VDW )=1828.771 E(ELEC)=-28117.645 | | E(HARM)=25.867 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=54.493 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24744.498 grad(E)=1.069 E(BOND)=679.097 E(ANGL)=178.971 | | E(DIHE)=572.691 E(IMPR)=29.840 E(VDW )=1829.009 E(ELEC)=-28115.758 | | E(HARM)=25.350 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=54.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24751.296 grad(E)=0.951 E(BOND)=679.071 E(ANGL)=177.591 | | E(DIHE)=572.839 E(IMPR)=31.613 E(VDW )=1826.081 E(ELEC)=-28123.943 | | E(HARM)=28.922 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=54.238 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24751.297 grad(E)=0.964 E(BOND)=679.123 E(ANGL)=177.594 | | E(DIHE)=572.841 E(IMPR)=31.640 E(VDW )=1826.043 E(ELEC)=-28124.061 | | E(HARM)=28.977 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=54.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24757.927 grad(E)=0.862 E(BOND)=677.651 E(ANGL)=177.972 | | E(DIHE)=573.075 E(IMPR)=31.622 E(VDW )=1823.414 E(ELEC)=-28128.937 | | E(HARM)=31.036 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=54.522 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24758.129 grad(E)=1.015 E(BOND)=678.000 E(ANGL)=178.318 | | E(DIHE)=573.126 E(IMPR)=31.632 E(VDW )=1822.917 E(ELEC)=-28129.938 | | E(HARM)=31.499 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=54.588 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24762.575 grad(E)=1.215 E(BOND)=677.762 E(ANGL)=180.109 | | E(DIHE)=573.585 E(IMPR)=31.329 E(VDW )=1820.058 E(ELEC)=-28136.214 | | E(HARM)=34.092 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=54.931 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24763.217 grad(E)=0.856 E(BOND)=676.658 E(ANGL)=179.284 | | E(DIHE)=573.461 E(IMPR)=31.390 E(VDW )=1820.751 E(ELEC)=-28134.574 | | E(HARM)=33.363 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=54.833 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24767.708 grad(E)=0.647 E(BOND)=675.099 E(ANGL)=180.035 | | E(DIHE)=573.840 E(IMPR)=31.891 E(VDW )=1819.003 E(ELEC)=-28139.586 | | E(HARM)=35.345 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=54.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24768.112 grad(E)=0.821 E(BOND)=675.282 E(ANGL)=180.668 | | E(DIHE)=573.996 E(IMPR)=32.109 E(VDW )=1818.341 E(ELEC)=-28141.613 | | E(HARM)=36.195 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=55.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-24771.377 grad(E)=0.987 E(BOND)=675.297 E(ANGL)=183.604 | | E(DIHE)=574.734 E(IMPR)=33.136 E(VDW )=1816.452 E(ELEC)=-28150.477 | | E(HARM)=39.266 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=54.710 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24771.652 grad(E)=0.759 E(BOND)=674.652 E(ANGL)=182.761 | | E(DIHE)=574.569 E(IMPR)=32.903 E(VDW )=1816.841 E(ELEC)=-28148.544 | | E(HARM)=38.569 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=54.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24775.372 grad(E)=0.603 E(BOND)=674.636 E(ANGL)=184.290 | | E(DIHE)=574.976 E(IMPR)=33.385 E(VDW )=1816.128 E(ELEC)=-28155.193 | | E(HARM)=40.356 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=54.386 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24775.529 grad(E)=0.728 E(BOND)=675.081 E(ANGL)=184.860 | | E(DIHE)=575.080 E(IMPR)=33.516 E(VDW )=1815.968 E(ELEC)=-28156.867 | | E(HARM)=40.829 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=54.298 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-24778.952 grad(E)=0.774 E(BOND)=675.322 E(ANGL)=187.709 | | E(DIHE)=575.623 E(IMPR)=34.051 E(VDW )=1815.065 E(ELEC)=-28165.117 | | E(HARM)=42.827 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=54.003 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24778.958 grad(E)=0.744 E(BOND)=675.227 E(ANGL)=187.573 | | E(DIHE)=575.602 E(IMPR)=34.029 E(VDW )=1815.096 E(ELEC)=-28164.806 | | E(HARM)=42.747 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=54.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24782.136 grad(E)=0.740 E(BOND)=674.644 E(ANGL)=189.223 | | E(DIHE)=576.006 E(IMPR)=34.886 E(VDW )=1813.565 E(ELEC)=-28170.768 | | E(HARM)=44.998 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=53.439 | | 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= -0.0001 ----------------------- | Etotal =-24782.156 grad(E)=0.685 E(BOND)=674.533 E(ANGL)=189.049 | | E(DIHE)=575.976 E(IMPR)=34.820 E(VDW )=1813.669 E(ELEC)=-28170.335 | | E(HARM)=44.826 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=53.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24785.150 grad(E)=0.621 E(BOND)=674.093 E(ANGL)=188.366 | | E(DIHE)=576.435 E(IMPR)=35.514 E(VDW )=1812.565 E(ELEC)=-28173.177 | | E(HARM)=46.555 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=52.797 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24785.178 grad(E)=0.683 E(BOND)=674.221 E(ANGL)=188.357 | | E(DIHE)=576.484 E(IMPR)=35.593 E(VDW )=1812.456 E(ELEC)=-28173.481 | | E(HARM)=46.749 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=52.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24787.793 grad(E)=0.722 E(BOND)=673.941 E(ANGL)=188.348 | | E(DIHE)=576.905 E(IMPR)=35.884 E(VDW )=1811.315 E(ELEC)=-28176.488 | | E(HARM)=48.214 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=52.438 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24836.007 grad(E)=0.749 E(BOND)=673.941 E(ANGL)=188.348 | | E(DIHE)=576.905 E(IMPR)=35.884 E(VDW )=1811.315 E(ELEC)=-28176.488 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=52.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-24831.360 grad(E)=2.023 E(BOND)=679.408 E(ANGL)=190.175 | | E(DIHE)=577.023 E(IMPR)=36.557 E(VDW )=1810.694 E(ELEC)=-28180.500 | | E(HARM)=0.072 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=52.595 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-24837.670 grad(E)=0.508 E(BOND)=673.332 E(ANGL)=188.605 | | E(DIHE)=576.938 E(IMPR)=36.101 E(VDW )=1811.094 E(ELEC)=-28177.828 | | E(HARM)=0.008 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=52.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-24838.891 grad(E)=0.381 E(BOND)=673.133 E(ANGL)=189.134 | | E(DIHE)=576.976 E(IMPR)=36.407 E(VDW )=1810.960 E(ELEC)=-28179.717 | | E(HARM)=0.021 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=52.548 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-24839.580 grad(E)=0.561 E(BOND)=673.521 E(ANGL)=190.184 | | E(DIHE)=577.035 E(IMPR)=36.874 E(VDW )=1810.774 E(ELEC)=-28182.553 | | E(HARM)=0.059 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=52.647 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24841.844 grad(E)=0.533 E(BOND)=673.436 E(ANGL)=191.596 | | E(DIHE)=577.178 E(IMPR)=37.815 E(VDW )=1810.044 E(ELEC)=-28186.735 | | E(HARM)=0.183 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=52.847 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24841.933 grad(E)=0.643 E(BOND)=673.686 E(ANGL)=192.054 | | E(DIHE)=577.213 E(IMPR)=38.048 E(VDW )=1809.880 E(ELEC)=-28187.745 | | E(HARM)=0.227 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=52.899 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24844.460 grad(E)=0.588 E(BOND)=673.057 E(ANGL)=194.058 | | E(DIHE)=577.459 E(IMPR)=39.348 E(VDW )=1808.287 E(ELEC)=-28192.173 | | E(HARM)=0.534 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=53.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24844.475 grad(E)=0.628 E(BOND)=673.111 E(ANGL)=194.262 | | E(DIHE)=577.479 E(IMPR)=39.456 E(VDW )=1808.165 E(ELEC)=-28192.531 | | E(HARM)=0.566 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=53.111 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24847.163 grad(E)=0.546 E(BOND)=672.721 E(ANGL)=196.116 | | E(DIHE)=577.766 E(IMPR)=40.888 E(VDW )=1806.281 E(ELEC)=-28196.797 | | E(HARM)=1.077 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=53.128 | | 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 821614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24847.185 grad(E)=0.596 E(BOND)=672.818 E(ANGL)=196.352 | | E(DIHE)=577.794 E(IMPR)=41.033 E(VDW )=1806.106 E(ELEC)=-28197.215 | | E(HARM)=1.139 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=53.131 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24849.314 grad(E)=0.672 E(BOND)=672.972 E(ANGL)=197.232 | | E(DIHE)=578.067 E(IMPR)=42.589 E(VDW )=1804.716 E(ELEC)=-28201.539 | | E(HARM)=1.866 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=52.900 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24849.344 grad(E)=0.598 E(BOND)=672.787 E(ANGL)=197.090 | | E(DIHE)=578.038 E(IMPR)=42.421 E(VDW )=1804.856 E(ELEC)=-28201.079 | | E(HARM)=1.778 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=52.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24851.817 grad(E)=0.540 E(BOND)=673.244 E(ANGL)=198.772 | | E(DIHE)=578.363 E(IMPR)=43.773 E(VDW )=1804.207 E(ELEC)=-28206.975 | | E(HARM)=2.586 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=52.517 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24851.873 grad(E)=0.624 E(BOND)=673.558 E(ANGL)=199.151 | | E(DIHE)=578.421 E(IMPR)=44.015 E(VDW )=1804.106 E(ELEC)=-28208.011 | | E(HARM)=2.749 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=52.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24854.301 grad(E)=0.684 E(BOND)=673.949 E(ANGL)=201.091 | | E(DIHE)=578.784 E(IMPR)=45.429 E(VDW )=1803.991 E(ELEC)=-28215.338 | | E(HARM)=3.952 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=52.264 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24854.306 grad(E)=0.653 E(BOND)=673.868 E(ANGL)=200.982 | | E(DIHE)=578.767 E(IMPR)=45.365 E(VDW )=1803.993 E(ELEC)=-28215.009 | | E(HARM)=3.892 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=52.272 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24857.060 grad(E)=0.557 E(BOND)=673.781 E(ANGL)=202.273 | | E(DIHE)=579.210 E(IMPR)=46.471 E(VDW )=1804.052 E(ELEC)=-28221.787 | | E(HARM)=5.226 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=52.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24857.111 grad(E)=0.635 E(BOND)=673.987 E(ANGL)=202.553 | | E(DIHE)=579.281 E(IMPR)=46.648 E(VDW )=1804.073 E(ELEC)=-28222.846 | | E(HARM)=5.458 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=52.037 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24859.596 grad(E)=0.687 E(BOND)=674.326 E(ANGL)=204.123 | | E(DIHE)=579.847 E(IMPR)=47.454 E(VDW )=1803.792 E(ELEC)=-28229.554 | | E(HARM)=7.168 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=51.787 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24859.606 grad(E)=0.646 E(BOND)=674.207 E(ANGL)=204.000 | | E(DIHE)=579.814 E(IMPR)=47.405 E(VDW )=1803.805 E(ELEC)=-28229.159 | | E(HARM)=7.059 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=51.800 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24862.377 grad(E)=0.627 E(BOND)=673.387 E(ANGL)=204.112 | | E(DIHE)=580.332 E(IMPR)=47.931 E(VDW )=1803.363 E(ELEC)=-28233.932 | | E(HARM)=8.866 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=51.724 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24862.410 grad(E)=0.698 E(BOND)=673.466 E(ANGL)=204.184 | | E(DIHE)=580.396 E(IMPR)=47.999 E(VDW )=1803.318 E(ELEC)=-28234.509 | | E(HARM)=9.104 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=51.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24865.135 grad(E)=0.632 E(BOND)=673.585 E(ANGL)=205.530 | | E(DIHE)=581.080 E(IMPR)=48.340 E(VDW )=1802.243 E(ELEC)=-28240.286 | | E(HARM)=11.404 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=51.530 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24865.135 grad(E)=0.623 E(BOND)=673.559 E(ANGL)=205.499 | | E(DIHE)=581.068 E(IMPR)=48.334 E(VDW )=1802.259 E(ELEC)=-28240.190 | | E(HARM)=11.363 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=51.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24867.018 grad(E)=0.615 E(BOND)=673.914 E(ANGL)=206.116 | | E(DIHE)=581.467 E(IMPR)=48.651 E(VDW )=1800.791 E(ELEC)=-28244.276 | | E(HARM)=13.261 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=51.367 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24867.059 grad(E)=0.531 E(BOND)=673.694 E(ANGL)=205.989 | | E(DIHE)=581.416 E(IMPR)=48.608 E(VDW )=1800.969 E(ELEC)=-28243.760 | | E(HARM)=13.009 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=51.386 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24868.706 grad(E)=0.397 E(BOND)=672.837 E(ANGL)=206.161 | | E(DIHE)=581.648 E(IMPR)=48.645 E(VDW )=1799.889 E(ELEC)=-28245.229 | | E(HARM)=14.219 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=51.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24868.765 grad(E)=0.472 E(BOND)=672.837 E(ANGL)=206.270 | | E(DIHE)=581.703 E(IMPR)=48.656 E(VDW )=1799.650 E(ELEC)=-28245.567 | | E(HARM)=14.509 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=51.439 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24869.922 grad(E)=0.518 E(BOND)=672.904 E(ANGL)=206.954 | | E(DIHE)=581.939 E(IMPR)=48.516 E(VDW )=1798.383 E(ELEC)=-28247.623 | | E(HARM)=15.680 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=51.592 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24869.947 grad(E)=0.449 E(BOND)=672.789 E(ANGL)=206.835 | | E(DIHE)=581.908 E(IMPR)=48.532 E(VDW )=1798.539 E(ELEC)=-28247.364 | | E(HARM)=15.527 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=51.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24871.213 grad(E)=0.328 E(BOND)=672.589 E(ANGL)=207.172 | | E(DIHE)=582.012 E(IMPR)=48.387 E(VDW )=1797.482 E(ELEC)=-28248.733 | | E(HARM)=16.399 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=51.820 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24871.256 grad(E)=0.387 E(BOND)=672.677 E(ANGL)=207.307 | | E(DIHE)=582.036 E(IMPR)=48.359 E(VDW )=1797.254 E(ELEC)=-28249.038 | | E(HARM)=16.602 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=51.878 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24872.114 grad(E)=0.428 E(BOND)=672.206 E(ANGL)=207.595 | | E(DIHE)=582.210 E(IMPR)=48.329 E(VDW )=1796.873 E(ELEC)=-28250.355 | | E(HARM)=17.342 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=52.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24872.122 grad(E)=0.391 E(BOND)=672.195 E(ANGL)=207.553 | | E(DIHE)=582.195 E(IMPR)=48.330 E(VDW )=1796.905 E(ELEC)=-28250.239 | | E(HARM)=17.275 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=52.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24873.008 grad(E)=0.354 E(BOND)=672.294 E(ANGL)=207.708 | | E(DIHE)=582.340 E(IMPR)=48.506 E(VDW )=1796.565 E(ELEC)=-28252.186 | | E(HARM)=17.884 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=52.202 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24873.008 grad(E)=0.362 E(BOND)=672.308 E(ANGL)=207.716 | | E(DIHE)=582.344 E(IMPR)=48.510 E(VDW )=1796.557 E(ELEC)=-28252.232 | | E(HARM)=17.899 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=52.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24873.730 grad(E)=0.387 E(BOND)=672.494 E(ANGL)=207.656 | | E(DIHE)=582.558 E(IMPR)=48.847 E(VDW )=1796.105 E(ELEC)=-28253.840 | | E(HARM)=18.399 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=52.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24873.732 grad(E)=0.371 E(BOND)=672.467 E(ANGL)=207.653 | | E(DIHE)=582.549 E(IMPR)=48.833 E(VDW )=1796.123 E(ELEC)=-28253.774 | | E(HARM)=18.378 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=52.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24874.471 grad(E)=0.321 E(BOND)=672.593 E(ANGL)=206.946 | | E(DIHE)=582.820 E(IMPR)=49.200 E(VDW )=1795.892 E(ELEC)=-28254.643 | | E(HARM)=18.807 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=52.161 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81945 4.94095 25.51510 velocity [A/ps] : 0.03342 -0.01783 0.00139 ang. mom. [amu A/ps] :-112711.34540 235714.06832 45160.90501 kin. ener. [Kcal/mol] : 0.51151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81945 4.94095 25.51510 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23109.237 E(kin)=1784.041 temperature=100.439 | | Etotal =-24893.278 grad(E)=0.356 E(BOND)=672.593 E(ANGL)=206.946 | | E(DIHE)=582.820 E(IMPR)=49.200 E(VDW )=1795.892 E(ELEC)=-28254.643 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=52.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21000.172 E(kin)=1461.189 temperature=82.263 | | Etotal =-22461.361 grad(E)=16.864 E(BOND)=1267.876 E(ANGL)=655.088 | | E(DIHE)=604.154 E(IMPR)=69.540 E(VDW )=1791.604 E(ELEC)=-27339.339 | | E(HARM)=428.601 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=56.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21891.452 E(kin)=1432.025 temperature=80.621 | | Etotal =-23323.478 grad(E)=13.177 E(BOND)=1022.536 E(ANGL)=510.594 | | E(DIHE)=591.899 E(IMPR)=61.178 E(VDW )=1853.669 E(ELEC)=-27784.150 | | E(HARM)=360.292 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=56.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=674.282 E(kin)=180.736 temperature=10.175 | | Etotal =593.783 grad(E)=2.593 E(BOND)=111.720 E(ANGL)=109.021 | | E(DIHE)=6.167 E(IMPR)=6.529 E(VDW )=50.079 E(ELEC)=317.781 | | E(HARM)=149.900 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21346.713 E(kin)=1805.160 temperature=101.628 | | Etotal =-23151.872 grad(E)=15.680 E(BOND)=1030.265 E(ANGL)=629.859 | | E(DIHE)=615.600 E(IMPR)=66.219 E(VDW )=1896.866 E(ELEC)=-27835.999 | | E(HARM)=387.182 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=55.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21101.191 E(kin)=1847.002 temperature=103.983 | | Etotal =-22948.193 grad(E)=15.020 E(BOND)=1099.894 E(ANGL)=599.329 | | E(DIHE)=612.964 E(IMPR)=70.181 E(VDW )=1833.231 E(ELEC)=-27650.212 | | E(HARM)=426.638 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=55.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.552 E(kin)=158.808 temperature=8.941 | | Etotal =233.139 grad(E)=1.895 E(BOND)=102.330 E(ANGL)=82.903 | | E(DIHE)=2.995 E(IMPR)=3.290 E(VDW )=34.961 E(ELEC)=163.816 | | E(HARM)=28.843 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21496.321 E(kin)=1639.514 temperature=92.302 | | Etotal =-23135.835 grad(E)=14.099 E(BOND)=1061.215 E(ANGL)=554.962 | | E(DIHE)=602.431 E(IMPR)=65.680 E(VDW )=1843.450 E(ELEC)=-27717.181 | | E(HARM)=393.465 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=55.808 | | 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 100 steps ----------------------- | E(kin)+E(total)=629.559 E(kin)=268.317 temperature=15.106 | | Etotal =488.544 grad(E)=2.451 E(BOND)=113.897 E(ANGL)=106.526 | | E(DIHE)=11.595 E(IMPR)=6.855 E(VDW )=44.379 E(ELEC)=261.524 | | E(HARM)=112.922 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21232.700 E(kin)=1805.270 temperature=101.634 | | Etotal =-23037.970 grad(E)=14.258 E(BOND)=1110.165 E(ANGL)=539.503 | | E(DIHE)=610.906 E(IMPR)=67.289 E(VDW )=1839.729 E(ELEC)=-27687.043 | | E(HARM)=419.610 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=57.187 | | 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)=-21294.299 E(kin)=1757.705 temperature=98.956 | | Etotal =-23052.003 grad(E)=14.578 E(BOND)=1093.788 E(ANGL)=575.843 | | E(DIHE)=614.163 E(IMPR)=64.690 E(VDW )=1866.683 E(ELEC)=-27734.327 | | E(HARM)=406.091 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=56.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.218 E(kin)=113.773 temperature=6.405 | | Etotal =118.784 grad(E)=1.485 E(BOND)=87.846 E(ANGL)=54.197 | | E(DIHE)=1.210 E(IMPR)=1.921 E(VDW )=13.547 E(ELEC)=47.416 | | E(HARM)=17.703 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=2.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21428.981 E(kin)=1678.911 temperature=94.520 | | Etotal =-23107.891 grad(E)=14.258 E(BOND)=1072.073 E(ANGL)=561.922 | | E(DIHE)=606.342 E(IMPR)=65.350 E(VDW )=1851.194 E(ELEC)=-27722.896 | | E(HARM)=397.673 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=55.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=523.552 E(kin)=235.404 temperature=13.253 | | Etotal =406.672 grad(E)=2.189 E(BOND)=107.034 E(ANGL)=92.958 | | E(DIHE)=10.986 E(IMPR)=5.725 E(VDW )=38.654 E(ELEC)=215.433 | | E(HARM)=92.956 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=2.470 | | 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 821662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21324.789 E(kin)=1779.145 temperature=100.163 | | Etotal =-23103.934 grad(E)=14.310 E(BOND)=1033.612 E(ANGL)=567.365 | | E(DIHE)=601.062 E(IMPR)=70.653 E(VDW )=1833.664 E(ELEC)=-27678.795 | | E(HARM)=404.250 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=57.896 | | 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)=-21268.227 E(kin)=1793.212 temperature=100.955 | | Etotal =-23061.439 grad(E)=14.624 E(BOND)=1069.841 E(ANGL)=576.387 | | E(DIHE)=605.569 E(IMPR)=70.286 E(VDW )=1855.766 E(ELEC)=-27715.660 | | E(HARM)=411.749 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=59.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.999 E(kin)=76.036 temperature=4.281 | | Etotal =75.941 grad(E)=0.823 E(BOND)=63.557 E(ANGL)=31.580 | | E(DIHE)=2.157 E(IMPR)=1.970 E(VDW )=18.119 E(ELEC)=42.491 | | E(HARM)=6.762 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21388.792 E(kin)=1707.486 temperature=96.129 | | Etotal =-23096.278 grad(E)=14.350 E(BOND)=1071.515 E(ANGL)=565.538 | | E(DIHE)=606.148 E(IMPR)=66.584 E(VDW )=1852.337 E(ELEC)=-27721.087 | | E(HARM)=401.192 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=56.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=458.854 E(kin)=213.205 temperature=12.003 | | Etotal =354.800 grad(E)=1.946 E(BOND)=97.995 E(ANGL)=82.277 | | E(DIHE)=9.581 E(IMPR)=5.488 E(VDW )=34.736 E(ELEC)=187.802 | | E(HARM)=80.804 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=3.307 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81948 4.94203 25.51406 velocity [A/ps] : 0.03117 0.02201 -0.01133 ang. mom. [amu A/ps] : -7075.55618 -11120.72967-198258.32227 kin. ener. [Kcal/mol] : 0.56425 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81948 4.94203 25.51406 velocity [A/ps] : -0.01290 0.00113 -0.03720 ang. mom. [amu A/ps] : -17102.59331-202490.53274 17144.57245 kin. ener. [Kcal/mol] : 0.55254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81948 4.94203 25.51406 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19970.832 E(kin)=3537.352 temperature=199.147 | | Etotal =-23508.184 grad(E)=13.934 E(BOND)=1033.612 E(ANGL)=567.365 | | E(DIHE)=601.062 E(IMPR)=70.653 E(VDW )=1833.664 E(ELEC)=-27678.795 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=57.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17336.820 E(kin)=3300.803 temperature=185.830 | | Etotal =-20637.623 grad(E)=22.772 E(BOND)=1809.578 E(ANGL)=1052.710 | | E(DIHE)=612.880 E(IMPR)=88.367 E(VDW )=1785.274 E(ELEC)=-26895.186 | | E(HARM)=841.130 E(CDIH)=8.598 E(NCS )=0.000 E(NOE )=59.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18404.145 E(kin)=3119.360 temperature=175.615 | | Etotal =-21523.505 grad(E)=20.314 E(BOND)=1518.680 E(ANGL)=910.294 | | E(DIHE)=606.809 E(IMPR)=79.535 E(VDW )=1844.263 E(ELEC)=-27254.232 | | E(HARM)=702.477 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=60.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=859.330 E(kin)=227.489 temperature=12.807 | | Etotal =731.975 grad(E)=1.840 E(BOND)=135.404 E(ANGL)=118.174 | | E(DIHE)=3.501 E(IMPR)=5.480 E(VDW )=72.316 E(ELEC)=334.737 | | E(HARM)=275.699 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17635.796 E(kin)=3593.236 temperature=202.293 | | Etotal =-21229.032 grad(E)=22.497 E(BOND)=1630.948 E(ANGL)=1019.011 | | E(DIHE)=619.984 E(IMPR)=85.227 E(VDW )=1907.383 E(ELEC)=-27322.647 | | E(HARM)=759.862 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=64.207 | | 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)=-17399.840 E(kin)=3611.874 temperature=203.343 | | Etotal =-21011.715 grad(E)=21.972 E(BOND)=1664.478 E(ANGL)=1014.240 | | E(DIHE)=618.494 E(IMPR)=89.246 E(VDW )=1884.317 E(ELEC)=-27138.377 | | E(HARM)=787.720 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=60.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.223 E(kin)=132.858 temperature=7.480 | | Etotal =203.814 grad(E)=1.123 E(BOND)=114.750 E(ANGL)=76.132 | | E(DIHE)=2.982 E(IMPR)=2.736 E(VDW )=32.065 E(ELEC)=129.748 | | E(HARM)=27.116 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=3.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17901.993 E(kin)=3365.617 temperature=189.479 | | Etotal =-21267.610 grad(E)=21.143 E(BOND)=1591.579 E(ANGL)=962.267 | | E(DIHE)=612.651 E(IMPR)=84.391 E(VDW )=1864.290 E(ELEC)=-27196.304 | | E(HARM)=745.098 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=60.659 | | 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 100 steps ----------------------- | E(kin)+E(total)=793.803 E(kin)=308.778 temperature=17.384 | | Etotal =595.102 grad(E)=1.735 E(BOND)=145.139 E(ANGL)=112.169 | | E(DIHE)=6.686 E(IMPR)=6.506 E(VDW )=59.413 E(ELEC)=260.379 | | E(HARM)=200.472 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=3.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17486.429 E(kin)=3489.490 temperature=196.453 | | Etotal =-20975.919 grad(E)=22.166 E(BOND)=1665.172 E(ANGL)=996.547 | | E(DIHE)=615.988 E(IMPR)=81.325 E(VDW )=1871.205 E(ELEC)=-27064.804 | | E(HARM)=784.580 E(CDIH)=10.704 E(NCS )=0.000 E(NOE )=63.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17586.606 E(kin)=3523.613 temperature=198.374 | | Etotal =-21110.219 grad(E)=21.681 E(BOND)=1635.167 E(ANGL)=993.451 | | E(DIHE)=619.937 E(IMPR)=81.319 E(VDW )=1872.233 E(ELEC)=-27175.523 | | E(HARM)=790.167 E(CDIH)=8.223 E(NCS )=0.000 E(NOE )=64.806 | | 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)=52.456 E(kin)=93.723 temperature=5.276 | | Etotal =110.650 grad(E)=0.934 E(BOND)=96.493 E(ANGL)=55.639 | | E(DIHE)=2.856 E(IMPR)=0.978 E(VDW )=10.185 E(ELEC)=75.072 | | E(HARM)=9.977 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=3.109 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17796.864 E(kin)=3418.282 temperature=192.444 | | Etotal =-21215.146 grad(E)=21.322 E(BOND)=1606.108 E(ANGL)=972.662 | | E(DIHE)=615.080 E(IMPR)=83.367 E(VDW )=1866.938 E(ELEC)=-27189.377 | | E(HARM)=760.121 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=62.042 | | 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)=665.660 E(kin)=268.399 temperature=15.110 | | Etotal =495.664 grad(E)=1.537 E(BOND)=132.549 E(ANGL)=98.162 | | E(DIHE)=6.657 E(IMPR)=5.535 E(VDW )=49.009 E(ELEC)=217.193 | | E(HARM)=165.159 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17681.677 E(kin)=3801.554 temperature=214.021 | | Etotal =-21483.231 grad(E)=20.034 E(BOND)=1461.409 E(ANGL)=897.046 | | E(DIHE)=603.709 E(IMPR)=77.641 E(VDW )=1895.971 E(ELEC)=-27210.763 | | E(HARM)=724.212 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=62.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17526.592 E(kin)=3592.814 temperature=202.270 | | Etotal =-21119.405 grad(E)=21.711 E(BOND)=1628.588 E(ANGL)=996.882 | | E(DIHE)=610.941 E(IMPR)=81.485 E(VDW )=1902.256 E(ELEC)=-27187.313 | | E(HARM)=773.658 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=66.532 | | 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)=53.167 E(kin)=88.607 temperature=4.988 | | Etotal =121.331 grad(E)=0.784 E(BOND)=107.959 E(ANGL)=49.195 | | E(DIHE)=5.991 E(IMPR)=2.496 E(VDW )=21.794 E(ELEC)=109.652 | | E(HARM)=18.314 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=4.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17729.296 E(kin)=3461.915 temperature=194.900 | | Etotal =-21191.211 grad(E)=21.419 E(BOND)=1611.728 E(ANGL)=978.717 | | E(DIHE)=614.045 E(IMPR)=82.896 E(VDW )=1875.767 E(ELEC)=-27188.861 | | E(HARM)=763.506 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=63.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=588.838 E(kin)=248.400 temperature=13.985 | | Etotal =435.501 grad(E)=1.398 E(BOND)=127.222 E(ANGL)=89.117 | | E(DIHE)=6.740 E(IMPR)=5.020 E(VDW )=46.412 E(ELEC)=195.924 | | E(HARM)=143.444 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=4.471 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81897 4.94045 25.51417 velocity [A/ps] : 0.01281 0.00236 0.02003 ang. mom. [amu A/ps] : -13334.34391-378447.13442 120093.56749 kin. ener. [Kcal/mol] : 0.20317 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81897 4.94045 25.51417 velocity [A/ps] : -0.04231 -0.01113 0.01503 ang. mom. [amu A/ps] : -70437.25877 96864.55506 157424.44478 kin. ener. [Kcal/mol] : 0.76209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81897 4.94045 25.51417 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16761.005 E(kin)=5446.438 temperature=306.626 | | Etotal =-22207.443 grad(E)=19.550 E(BOND)=1461.409 E(ANGL)=897.046 | | E(DIHE)=603.709 E(IMPR)=77.641 E(VDW )=1895.971 E(ELEC)=-27210.763 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=62.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13532.129 E(kin)=5043.159 temperature=283.922 | | Etotal =-18575.289 grad(E)=28.003 E(BOND)=2425.131 E(ANGL)=1466.365 | | E(DIHE)=625.679 E(IMPR)=103.974 E(VDW )=1813.920 E(ELEC)=-26295.006 | | E(HARM)=1214.652 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=64.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14907.945 E(kin)=4794.526 temperature=269.924 | | Etotal =-19702.471 grad(E)=25.482 E(BOND)=2048.604 E(ANGL)=1287.490 | | E(DIHE)=614.051 E(IMPR)=92.299 E(VDW )=1898.626 E(ELEC)=-26752.822 | | E(HARM)=1029.447 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=70.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1075.721 E(kin)=263.638 temperature=14.842 | | Etotal =952.547 grad(E)=1.769 E(BOND)=168.460 E(ANGL)=136.317 | | E(DIHE)=7.686 E(IMPR)=7.784 E(VDW )=86.570 E(ELEC)=393.653 | | E(HARM)=414.344 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13820.570 E(kin)=5386.574 temperature=303.255 | | Etotal =-19207.144 grad(E)=27.616 E(BOND)=2221.006 E(ANGL)=1439.080 | | E(DIHE)=637.878 E(IMPR)=98.460 E(VDW )=1928.875 E(ELEC)=-26743.755 | | E(HARM)=1138.999 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=60.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13580.377 E(kin)=5386.961 temperature=303.277 | | Etotal =-18967.338 grad(E)=27.276 E(BOND)=2242.654 E(ANGL)=1425.020 | | E(DIHE)=634.924 E(IMPR)=102.794 E(VDW )=1866.003 E(ELEC)=-26466.919 | | E(HARM)=1148.696 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=68.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.402 E(kin)=134.513 temperature=7.573 | | Etotal =202.481 grad(E)=0.952 E(BOND)=121.328 E(ANGL)=72.222 | | E(DIHE)=4.827 E(IMPR)=4.413 E(VDW )=35.758 E(ELEC)=185.390 | | E(HARM)=20.747 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=3.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14244.161 E(kin)=5090.743 temperature=286.600 | | Etotal =-19334.904 grad(E)=26.379 E(BOND)=2145.629 E(ANGL)=1356.255 | | E(DIHE)=624.488 E(IMPR)=97.547 E(VDW )=1882.314 E(ELEC)=-26609.870 | | E(HARM)=1089.072 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=69.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1013.378 E(kin)=362.690 temperature=20.419 | | Etotal =780.562 grad(E)=1.680 E(BOND)=175.964 E(ANGL)=128.949 | | E(DIHE)=12.252 E(IMPR)=8.220 E(VDW )=68.210 E(ELEC)=339.266 | | E(HARM)=299.351 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=3.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13751.612 E(kin)=5244.144 temperature=295.237 | | Etotal =-18995.756 grad(E)=27.277 E(BOND)=2168.428 E(ANGL)=1449.113 | | E(DIHE)=637.657 E(IMPR)=102.166 E(VDW )=1962.614 E(ELEC)=-26554.082 | | E(HARM)=1165.676 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=63.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13798.342 E(kin)=5312.056 temperature=299.060 | | Etotal =-19110.398 grad(E)=26.991 E(BOND)=2216.743 E(ANGL)=1382.293 | | E(DIHE)=639.811 E(IMPR)=95.020 E(VDW )=1951.545 E(ELEC)=-26623.756 | | E(HARM)=1151.810 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=65.727 | | 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)=44.277 E(kin)=107.312 temperature=6.042 | | Etotal =113.065 grad(E)=0.754 E(BOND)=125.779 E(ANGL)=63.077 | | E(DIHE)=1.588 E(IMPR)=4.172 E(VDW )=40.819 E(ELEC)=101.282 | | E(HARM)=22.471 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14095.554 E(kin)=5164.514 temperature=290.754 | | Etotal =-19260.069 grad(E)=26.583 E(BOND)=2169.334 E(ANGL)=1364.934 | | E(DIHE)=629.595 E(IMPR)=96.705 E(VDW )=1905.391 E(ELEC)=-26614.499 | | E(HARM)=1109.984 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=68.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=854.075 E(kin)=320.030 temperature=18.017 | | Etotal =649.343 grad(E)=1.468 E(BOND)=164.437 E(ANGL)=112.081 | | E(DIHE)=12.373 E(IMPR)=7.229 E(VDW )=68.718 E(ELEC)=283.190 | | E(HARM)=246.543 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=4.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13851.669 E(kin)=5580.623 temperature=314.180 | | Etotal =-19432.292 grad(E)=25.501 E(BOND)=2012.281 E(ANGL)=1306.330 | | E(DIHE)=617.856 E(IMPR)=97.346 E(VDW )=1871.920 E(ELEC)=-26532.884 | | E(HARM)=1119.234 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=67.293 | | 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)=-13753.439 E(kin)=5353.030 temperature=301.367 | | Etotal =-19106.469 grad(E)=26.987 E(BOND)=2205.526 E(ANGL)=1401.321 | | E(DIHE)=630.673 E(IMPR)=100.067 E(VDW )=1918.370 E(ELEC)=-26594.154 | | E(HARM)=1148.656 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=73.339 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.220 E(kin)=91.426 temperature=5.147 | | Etotal =109.188 grad(E)=0.661 E(BOND)=131.968 E(ANGL)=51.638 | | E(DIHE)=5.768 E(IMPR)=3.832 E(VDW )=32.074 E(ELEC)=94.582 | | E(HARM)=24.249 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=5.880 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14010.026 E(kin)=5211.643 temperature=293.407 | | Etotal =-19221.669 grad(E)=26.684 E(BOND)=2178.382 E(ANGL)=1374.031 | | E(DIHE)=629.865 E(IMPR)=97.545 E(VDW )=1908.636 E(ELEC)=-26609.413 | | E(HARM)=1119.652 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=69.646 | | 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)=754.650 E(kin)=292.519 temperature=16.468 | | Etotal =568.893 grad(E)=1.325 E(BOND)=157.731 E(ANGL)=101.668 | | E(DIHE)=11.107 E(IMPR)=6.707 E(VDW )=61.891 E(ELEC)=249.923 | | E(HARM)=214.511 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=5.234 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.81908 4.94073 25.50948 velocity [A/ps] : -0.00861 0.00554 0.00476 ang. mom. [amu A/ps] : -89599.10849 -55570.44024 182880.42041 kin. ener. [Kcal/mol] : 0.04541 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.81908 4.94073 25.50948 velocity [A/ps] : 0.03504 -0.03204 0.03914 ang. mom. [amu A/ps] : 344426.47661-400766.92719-202116.31556 kin. ener. [Kcal/mol] : 1.34826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.81908 4.94073 25.50948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13453.679 E(kin)=7097.846 temperature=399.597 | | Etotal =-20551.526 grad(E)=24.983 E(BOND)=2012.281 E(ANGL)=1306.330 | | E(DIHE)=617.856 E(IMPR)=97.346 E(VDW )=1871.920 E(ELEC)=-26532.884 | | E(HARM)=0.000 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=67.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9670.868 E(kin)=6844.094 temperature=385.311 | | Etotal =-16514.963 grad(E)=32.136 E(BOND)=2974.847 E(ANGL)=1912.748 | | E(DIHE)=643.261 E(IMPR)=121.720 E(VDW )=1728.425 E(ELEC)=-25629.934 | | E(HARM)=1634.487 E(CDIH)=15.931 E(NCS )=0.000 E(NOE )=83.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11295.948 E(kin)=6480.540 temperature=364.844 | | Etotal =-17776.488 grad(E)=29.846 E(BOND)=2585.590 E(ANGL)=1670.514 | | E(DIHE)=630.968 E(IMPR)=107.720 E(VDW )=1841.602 E(ELEC)=-26055.740 | | E(HARM)=1354.617 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=76.495 | | 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)=1266.764 E(kin)=298.410 temperature=16.800 | | Etotal =1129.625 grad(E)=1.649 E(BOND)=192.001 E(ANGL)=153.687 | | E(DIHE)=6.459 E(IMPR)=7.175 E(VDW )=106.764 E(ELEC)=420.457 | | E(HARM)=553.985 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=7.564 | | 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 819351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9948.587 E(kin)=7152.353 temperature=402.666 | | Etotal =-17100.939 grad(E)=32.176 E(BOND)=2805.322 E(ANGL)=1936.749 | | E(DIHE)=655.866 E(IMPR)=108.824 E(VDW )=1968.928 E(ELEC)=-26178.848 | | E(HARM)=1530.172 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=61.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9677.184 E(kin)=7160.954 temperature=403.150 | | Etotal =-16838.138 grad(E)=31.711 E(BOND)=2825.568 E(ANGL)=1846.540 | | E(DIHE)=649.499 E(IMPR)=113.569 E(VDW )=1848.473 E(ELEC)=-25728.947 | | E(HARM)=1524.685 E(CDIH)=11.887 E(NCS )=0.000 E(NOE )=70.587 | | 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)=151.970 E(kin)=151.272 temperature=8.516 | | Etotal =236.243 grad(E)=0.813 E(BOND)=155.179 E(ANGL)=84.771 | | E(DIHE)=4.167 E(IMPR)=6.139 E(VDW )=52.268 E(ELEC)=223.880 | | E(HARM)=32.210 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=4.577 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10486.566 E(kin)=6820.747 temperature=383.997 | | Etotal =-17307.313 grad(E)=30.779 E(BOND)=2705.579 E(ANGL)=1758.527 | | E(DIHE)=640.234 E(IMPR)=110.644 E(VDW )=1845.038 E(ELEC)=-25892.343 | | E(HARM)=1439.651 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=73.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1212.020 E(kin)=414.375 temperature=23.329 | | Etotal =941.306 grad(E)=1.600 E(BOND)=211.825 E(ANGL)=152.148 | | E(DIHE)=10.742 E(IMPR)=7.289 E(VDW )=84.125 E(ELEC)=374.368 | | E(HARM)=401.496 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=6.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9867.426 E(kin)=6939.133 temperature=390.662 | | Etotal =-16806.560 grad(E)=31.804 E(BOND)=2764.120 E(ANGL)=1846.304 | | E(DIHE)=656.758 E(IMPR)=119.377 E(VDW )=1957.442 E(ELEC)=-25745.293 | | E(HARM)=1510.474 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=71.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10001.026 E(kin)=7084.101 temperature=398.823 | | Etotal =-17085.127 grad(E)=31.355 E(BOND)=2764.899 E(ANGL)=1804.722 | | E(DIHE)=657.185 E(IMPR)=109.167 E(VDW )=1914.563 E(ELEC)=-25939.003 | | E(HARM)=1517.400 E(CDIH)=13.680 E(NCS )=0.000 E(NOE )=72.259 | | 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)=67.679 E(kin)=121.416 temperature=6.836 | | Etotal =149.357 grad(E)=0.785 E(BOND)=122.421 E(ANGL)=69.633 | | E(DIHE)=2.417 E(IMPR)=3.956 E(VDW )=24.458 E(ELEC)=115.347 | | E(HARM)=15.697 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=7.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10324.719 E(kin)=6908.532 temperature=388.939 | | Etotal =-17233.251 grad(E)=30.971 E(BOND)=2725.352 E(ANGL)=1773.925 | | E(DIHE)=645.884 E(IMPR)=110.152 E(VDW )=1868.213 E(ELEC)=-25907.897 | | E(HARM)=1465.567 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=73.114 | | 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 150 steps ----------------------- | E(kin)+E(total)=1016.486 E(kin)=367.148 temperature=20.670 | | Etotal =780.455 grad(E)=1.409 E(BOND)=188.920 E(ANGL)=132.375 | | E(DIHE)=11.947 E(IMPR)=6.413 E(VDW )=77.406 E(ELEC)=313.613 | | E(HARM)=329.987 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10024.165 E(kin)=7410.527 temperature=417.201 | | Etotal =-17434.692 grad(E)=30.088 E(BOND)=2533.847 E(ANGL)=1702.312 | | E(DIHE)=641.126 E(IMPR)=120.110 E(VDW )=1844.981 E(ELEC)=-25836.594 | | E(HARM)=1450.723 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=88.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9907.746 E(kin)=7142.720 temperature=402.123 | | Etotal =-17050.466 grad(E)=31.411 E(BOND)=2772.964 E(ANGL)=1821.073 | | E(DIHE)=647.895 E(IMPR)=117.188 E(VDW )=1875.287 E(ELEC)=-25898.835 | | E(HARM)=1525.361 E(CDIH)=12.410 E(NCS )=0.000 E(NOE )=76.191 | | 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)=58.951 E(kin)=98.521 temperature=5.547 | | Etotal =123.659 grad(E)=0.686 E(BOND)=142.128 E(ANGL)=68.708 | | E(DIHE)=5.203 E(IMPR)=3.073 E(VDW )=34.101 E(ELEC)=123.133 | | E(HARM)=28.827 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=6.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10220.476 E(kin)=6967.079 temperature=392.235 | | Etotal =-17187.555 grad(E)=31.081 E(BOND)=2737.255 E(ANGL)=1785.712 | | E(DIHE)=646.387 E(IMPR)=111.911 E(VDW )=1869.981 E(ELEC)=-25905.631 | | E(HARM)=1480.516 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=73.883 | | 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 200 steps ----------------------- | E(kin)+E(total)=899.112 E(kin)=337.354 temperature=18.992 | | Etotal =683.316 grad(E)=1.282 E(BOND)=179.564 E(ANGL)=121.406 | | E(DIHE)=10.704 E(IMPR)=6.518 E(VDW )=69.237 E(ELEC)=278.515 | | E(HARM)=287.310 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=7.162 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82220 4.94019 25.50872 velocity [A/ps] : 0.01725 0.01662 0.00998 ang. mom. [amu A/ps] :-204957.30911-113033.32090 174587.67516 kin. ener. [Kcal/mol] : 0.23970 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2312 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82220 4.94019 25.50872 velocity [A/ps] : -0.08633 0.06410 0.03089 ang. mom. [amu A/ps] : 196611.70964 -44990.55504 36984.97913 kin. ener. [Kcal/mol] : 4.45625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82220 4.94019 25.50872 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9974.166 E(kin)=8911.249 temperature=501.689 | | Etotal =-18885.415 grad(E)=29.498 E(BOND)=2533.847 E(ANGL)=1702.312 | | E(DIHE)=641.126 E(IMPR)=120.110 E(VDW )=1844.981 E(ELEC)=-25836.594 | | E(HARM)=0.000 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=88.750 | | 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 819411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5729.947 E(kin)=8537.527 temperature=480.649 | | Etotal =-14267.474 grad(E)=36.272 E(BOND)=3590.459 E(ANGL)=2280.662 | | E(DIHE)=666.446 E(IMPR)=139.604 E(VDW )=1729.392 E(ELEC)=-24952.492 | | E(HARM)=2174.714 E(CDIH)=20.650 E(NCS )=0.000 E(NOE )=83.090 | | 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)=-7636.532 E(kin)=8177.794 temperature=460.396 | | Etotal =-15814.326 grad(E)=33.563 E(BOND)=3104.737 E(ANGL)=2089.292 | | E(DIHE)=654.385 E(IMPR)=123.014 E(VDW )=1816.253 E(ELEC)=-25389.163 | | E(HARM)=1693.841 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=80.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1429.328 E(kin)=312.599 temperature=17.599 | | Etotal =1314.421 grad(E)=1.588 E(BOND)=206.686 E(ANGL)=174.410 | | E(DIHE)=6.275 E(IMPR)=9.471 E(VDW )=122.265 E(ELEC)=389.332 | | E(HARM)=727.633 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=8.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6104.272 E(kin)=8826.723 temperature=496.930 | | Etotal =-14930.996 grad(E)=35.587 E(BOND)=3360.320 E(ANGL)=2374.485 | | E(DIHE)=664.519 E(IMPR)=125.782 E(VDW )=1907.648 E(ELEC)=-25305.443 | | E(HARM)=1844.969 E(CDIH)=16.471 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5812.094 E(kin)=8950.142 temperature=503.878 | | Etotal =-14762.236 grad(E)=35.415 E(BOND)=3382.421 E(ANGL)=2241.556 | | E(DIHE)=669.503 E(IMPR)=125.099 E(VDW )=1810.380 E(ELEC)=-24997.836 | | E(HARM)=1909.495 E(CDIH)=16.073 E(NCS )=0.000 E(NOE )=81.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.687 E(kin)=135.914 temperature=7.652 | | Etotal =237.182 grad(E)=0.672 E(BOND)=123.599 E(ANGL)=75.408 | | E(DIHE)=2.669 E(IMPR)=4.472 E(VDW )=44.202 E(ELEC)=177.000 | | E(HARM)=97.610 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=8.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6724.313 E(kin)=8563.968 temperature=482.137 | | Etotal =-15288.281 grad(E)=34.489 E(BOND)=3243.579 E(ANGL)=2165.424 | | E(DIHE)=661.944 E(IMPR)=124.056 E(VDW )=1813.317 E(ELEC)=-25193.499 | | E(HARM)=1801.668 E(CDIH)=14.565 E(NCS )=0.000 E(NOE )=80.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1367.074 E(kin)=455.221 temperature=25.628 | | Etotal =1081.065 grad(E)=1.531 E(BOND)=219.716 E(ANGL)=154.430 | | E(DIHE)=8.966 E(IMPR)=7.479 E(VDW )=91.978 E(ELEC)=360.192 | | E(HARM)=530.203 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=8.489 | | 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 818933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5981.317 E(kin)=8856.883 temperature=498.628 | | Etotal =-14838.200 grad(E)=35.303 E(BOND)=3293.977 E(ANGL)=2237.535 | | E(DIHE)=671.582 E(IMPR)=125.325 E(VDW )=1892.677 E(ELEC)=-25073.334 | | E(HARM)=1912.342 E(CDIH)=14.430 E(NCS )=0.000 E(NOE )=87.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6095.480 E(kin)=8860.863 temperature=498.852 | | Etotal =-14956.343 grad(E)=35.043 E(BOND)=3311.644 E(ANGL)=2216.483 | | E(DIHE)=665.999 E(IMPR)=123.421 E(VDW )=1887.474 E(ELEC)=-25131.902 | | E(HARM)=1879.173 E(CDIH)=15.095 E(NCS )=0.000 E(NOE )=76.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.245 E(kin)=90.403 temperature=5.090 | | Etotal =116.443 grad(E)=0.571 E(BOND)=104.238 E(ANGL)=74.085 | | E(DIHE)=3.473 E(IMPR)=4.714 E(VDW )=40.491 E(ELEC)=100.895 | | E(HARM)=27.927 E(CDIH)=3.952 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)=-6514.702 E(kin)=8662.933 temperature=487.709 | | Etotal =-15177.635 grad(E)=34.673 E(BOND)=3266.268 E(ANGL)=2182.444 | | E(DIHE)=663.296 E(IMPR)=123.845 E(VDW )=1838.036 E(ELEC)=-25172.967 | | E(HARM)=1827.503 E(CDIH)=14.741 E(NCS )=0.000 E(NOE )=79.199 | | 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 150 steps ----------------------- | E(kin)+E(total)=1155.426 E(kin)=400.578 temperature=22.552 | | Etotal =898.966 grad(E)=1.319 E(BOND)=191.924 E(ANGL)=135.307 | | E(DIHE)=7.827 E(IMPR)=6.692 E(VDW )=86.073 E(ELEC)=301.212 | | E(HARM)=434.747 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6246.433 E(kin)=9184.993 temperature=517.100 | | Etotal =-15431.426 grad(E)=33.676 E(BOND)=3108.906 E(ANGL)=2174.344 | | E(DIHE)=653.248 E(IMPR)=129.174 E(VDW )=1923.320 E(ELEC)=-25298.188 | | E(HARM)=1776.579 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=84.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6084.342 E(kin)=8932.619 temperature=502.892 | | Etotal =-15016.960 grad(E)=34.985 E(BOND)=3322.401 E(ANGL)=2223.293 | | E(DIHE)=659.048 E(IMPR)=123.209 E(VDW )=1858.740 E(ELEC)=-25185.036 | | E(HARM)=1873.009 E(CDIH)=17.004 E(NCS )=0.000 E(NOE )=91.372 | | 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)=79.361 E(kin)=81.005 temperature=4.560 | | Etotal =128.236 grad(E)=0.504 E(BOND)=127.871 E(ANGL)=61.169 | | E(DIHE)=6.981 E(IMPR)=4.101 E(VDW )=34.859 E(ELEC)=109.797 | | E(HARM)=39.753 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6407.112 E(kin)=8730.354 temperature=491.505 | | Etotal =-15137.466 grad(E)=34.751 E(BOND)=3280.301 E(ANGL)=2192.656 | | E(DIHE)=662.234 E(IMPR)=123.686 E(VDW )=1843.212 E(ELEC)=-25175.984 | | E(HARM)=1838.879 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=82.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1018.606 E(kin)=368.273 temperature=20.733 | | Etotal =784.255 grad(E)=1.177 E(BOND)=179.735 E(ANGL)=122.390 | | E(DIHE)=7.843 E(IMPR)=6.154 E(VDW )=77.075 E(ELEC)=266.623 | | E(HARM)=377.541 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=9.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00129 0.00937 -0.02763 ang. mom. [amu A/ps] : 178590.18600 255843.84015-221756.21657 kin. ener. [Kcal/mol] : 0.30362 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: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 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= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.03940 -0.04325 -0.00455 ang. mom. [amu A/ps] : 402225.58451 365515.92675-477247.41120 kin. ener. [Kcal/mol] : 1.22634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/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 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 818988 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)=-6923.414 E(kin)=8978.095 temperature=505.452 | | Etotal =-15901.509 grad(E)=33.234 E(BOND)=3108.906 E(ANGL)=2174.344 | | E(DIHE)=1959.744 E(IMPR)=129.174 E(VDW )=1923.320 E(ELEC)=-25298.188 | | E(HARM)=0.000 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=84.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5635.567 E(kin)=8635.248 temperature=486.150 | | Etotal =-14270.815 grad(E)=35.010 E(BOND)=3284.327 E(ANGL)=2518.992 | | E(DIHE)=1853.524 E(IMPR)=151.583 E(VDW )=1514.017 E(ELEC)=-23703.500 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=89.309 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6295.108 E(kin)=8715.082 temperature=490.645 | | Etotal =-15010.190 grad(E)=34.105 E(BOND)=3211.189 E(ANGL)=2337.522 | | E(DIHE)=1875.598 E(IMPR)=147.549 E(VDW )=1909.110 E(ELEC)=-24599.836 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=88.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=456.814 E(kin)=128.477 temperature=7.233 | | Etotal =474.770 grad(E)=0.528 E(BOND)=92.327 E(ANGL)=92.655 | | E(DIHE)=20.099 E(IMPR)=7.972 E(VDW )=173.857 E(ELEC)=469.493 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4712.640 E(kin)=8726.647 temperature=491.296 | | Etotal =-13439.287 grad(E)=36.037 E(BOND)=3292.498 E(ANGL)=2716.301 | | E(DIHE)=1884.803 E(IMPR)=172.945 E(VDW )=805.224 E(ELEC)=-22416.332 | | E(HARM)=0.000 E(CDIH)=18.805 E(NCS )=0.000 E(NOE )=86.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5161.033 E(kin)=8773.647 temperature=493.942 | | Etotal =-13934.680 grad(E)=35.053 E(BOND)=3293.613 E(ANGL)=2519.227 | | E(DIHE)=1856.737 E(IMPR)=158.648 E(VDW )=1006.905 E(ELEC)=-22879.337 | | E(HARM)=0.000 E(CDIH)=18.767 E(NCS )=0.000 E(NOE )=90.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.584 E(kin)=79.893 temperature=4.498 | | Etotal =252.199 grad(E)=0.435 E(BOND)=74.220 E(ANGL)=59.158 | | E(DIHE)=12.628 E(IMPR)=5.610 E(VDW )=216.183 E(ELEC)=386.585 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=4.386 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5728.070 E(kin)=8744.365 temperature=492.293 | | Etotal =-14472.435 grad(E)=34.579 E(BOND)=3252.401 E(ANGL)=2428.374 | | E(DIHE)=1866.168 E(IMPR)=153.099 E(VDW )=1458.007 E(ELEC)=-23739.586 | | E(HARM)=0.000 E(CDIH)=19.335 E(NCS )=0.000 E(NOE )=89.767 | | 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 100 steps ----------------------- | E(kin)+E(total)=673.689 E(kin)=110.915 temperature=6.244 | | Etotal =658.548 grad(E)=0.678 E(BOND)=93.353 E(ANGL)=119.568 | | E(DIHE)=19.252 E(IMPR)=8.849 E(VDW )=491.909 E(ELEC)=961.751 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=4.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4253.940 E(kin)=8781.563 temperature=494.388 | | Etotal =-13035.503 grad(E)=36.414 E(BOND)=3353.226 E(ANGL)=2749.390 | | E(DIHE)=1870.285 E(IMPR)=182.045 E(VDW )=694.494 E(ELEC)=-21987.348 | | E(HARM)=0.000 E(CDIH)=22.526 E(NCS )=0.000 E(NOE )=79.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4500.244 E(kin)=8827.175 temperature=496.955 | | Etotal =-13327.419 grad(E)=35.624 E(BOND)=3361.028 E(ANGL)=2644.466 | | E(DIHE)=1876.700 E(IMPR)=184.216 E(VDW )=699.972 E(ELEC)=-22201.353 | | E(HARM)=0.000 E(CDIH)=19.411 E(NCS )=0.000 E(NOE )=88.142 | | 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 50 steps ----------------------- | E(kin)+E(total)=127.329 E(kin)=82.108 temperature=4.623 | | Etotal =158.605 grad(E)=0.504 E(BOND)=65.196 E(ANGL)=59.664 | | E(DIHE)=6.717 E(IMPR)=5.095 E(VDW )=53.797 E(ELEC)=143.348 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=9.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5318.795 E(kin)=8771.968 temperature=493.847 | | Etotal =-14090.763 grad(E)=34.927 E(BOND)=3288.610 E(ANGL)=2500.405 | | E(DIHE)=1869.678 E(IMPR)=163.471 E(VDW )=1205.329 E(ELEC)=-23226.842 | | E(HARM)=0.000 E(CDIH)=19.361 E(NCS )=0.000 E(NOE )=89.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=801.866 E(kin)=109.419 temperature=6.160 | | Etotal =767.370 grad(E)=0.796 E(BOND)=99.242 E(ANGL)=145.239 | | E(DIHE)=16.935 E(IMPR)=16.614 E(VDW )=538.492 E(ELEC)=1072.057 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4143.753 E(kin)=9015.492 temperature=507.557 | | Etotal =-13159.245 grad(E)=35.598 E(BOND)=3296.434 E(ANGL)=2614.234 | | E(DIHE)=1835.992 E(IMPR)=186.482 E(VDW )=617.410 E(ELEC)=-21836.643 | | E(HARM)=0.000 E(CDIH)=24.982 E(NCS )=0.000 E(NOE )=101.864 | | 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)=-4224.119 E(kin)=8872.880 temperature=499.529 | | Etotal =-13096.999 grad(E)=35.864 E(BOND)=3395.662 E(ANGL)=2663.741 | | E(DIHE)=1857.468 E(IMPR)=184.702 E(VDW )=615.884 E(ELEC)=-21928.223 | | E(HARM)=0.000 E(CDIH)=23.005 E(NCS )=0.000 E(NOE )=90.761 | | 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)=38.344 E(kin)=88.836 temperature=5.001 | | Etotal =98.626 grad(E)=0.580 E(BOND)=52.712 E(ANGL)=65.565 | | E(DIHE)=12.110 E(IMPR)=6.479 E(VDW )=29.510 E(ELEC)=56.150 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=7.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5045.126 E(kin)=8797.196 temperature=495.268 | | Etotal =-13842.322 grad(E)=35.162 E(BOND)=3315.373 E(ANGL)=2541.239 | | E(DIHE)=1866.626 E(IMPR)=168.779 E(VDW )=1057.968 E(ELEC)=-22902.187 | | E(HARM)=0.000 E(CDIH)=20.272 E(NCS )=0.000 E(NOE )=89.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=841.007 E(kin)=113.410 temperature=6.385 | | Etotal =793.248 grad(E)=0.851 E(BOND)=101.144 E(ANGL)=147.979 | | E(DIHE)=16.724 E(IMPR)=17.379 E(VDW )=531.831 E(ELEC)=1085.804 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=6.993 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4170.490 E(kin)=8861.377 temperature=498.881 | | Etotal =-13031.867 grad(E)=35.700 E(BOND)=3429.259 E(ANGL)=2567.467 | | E(DIHE)=1851.987 E(IMPR)=192.174 E(VDW )=625.041 E(ELEC)=-21810.036 | | E(HARM)=0.000 E(CDIH)=22.782 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4154.088 E(kin)=8880.491 temperature=499.957 | | Etotal =-13034.580 grad(E)=35.917 E(BOND)=3386.488 E(ANGL)=2648.109 | | E(DIHE)=1863.521 E(IMPR)=187.447 E(VDW )=575.948 E(ELEC)=-21809.292 | | E(HARM)=0.000 E(CDIH)=20.555 E(NCS )=0.000 E(NOE )=92.644 | | 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)=28.593 E(kin)=65.275 temperature=3.675 | | Etotal =70.642 grad(E)=0.414 E(BOND)=50.237 E(ANGL)=64.602 | | E(DIHE)=16.982 E(IMPR)=3.754 E(VDW )=34.904 E(ELEC)=60.034 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=7.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4866.918 E(kin)=8813.855 temperature=496.206 | | Etotal =-13680.774 grad(E)=35.313 E(BOND)=3329.596 E(ANGL)=2562.613 | | E(DIHE)=1866.005 E(IMPR)=172.513 E(VDW )=961.564 E(ELEC)=-22683.608 | | E(HARM)=0.000 E(CDIH)=20.329 E(NCS )=0.000 E(NOE )=90.216 | | 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 250 steps ----------------------- | E(kin)+E(total)=832.484 E(kin)=110.687 temperature=6.232 | | Etotal =780.246 grad(E)=0.839 E(BOND)=97.458 E(ANGL)=142.057 | | E(DIHE)=16.822 E(IMPR)=17.326 E(VDW )=513.511 E(ELEC)=1065.366 | | E(HARM)=0.000 E(CDIH)=5.081 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 782479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3998.821 E(kin)=8906.870 temperature=501.442 | | Etotal =-12905.691 grad(E)=35.717 E(BOND)=3383.151 E(ANGL)=2640.036 | | E(DIHE)=1840.233 E(IMPR)=168.112 E(VDW )=670.163 E(ELEC)=-21731.208 | | E(HARM)=0.000 E(CDIH)=17.254 E(NCS )=0.000 E(NOE )=106.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4064.252 E(kin)=8861.477 temperature=498.887 | | Etotal =-12925.729 grad(E)=36.001 E(BOND)=3404.175 E(ANGL)=2668.552 | | E(DIHE)=1842.008 E(IMPR)=184.292 E(VDW )=663.576 E(ELEC)=-21803.991 | | E(HARM)=0.000 E(CDIH)=21.962 E(NCS )=0.000 E(NOE )=93.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.208 E(kin)=59.920 temperature=3.373 | | Etotal =79.780 grad(E)=0.319 E(BOND)=56.609 E(ANGL)=43.950 | | E(DIHE)=7.239 E(IMPR)=8.734 E(VDW )=48.684 E(ELEC)=84.016 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=7.113 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4733.141 E(kin)=8821.792 temperature=496.652 | | Etotal =-13554.933 grad(E)=35.427 E(BOND)=3342.026 E(ANGL)=2580.269 | | E(DIHE)=1862.005 E(IMPR)=174.476 E(VDW )=911.899 E(ELEC)=-22537.005 | | E(HARM)=0.000 E(CDIH)=20.601 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 300 steps ----------------------- | E(kin)+E(total)=817.087 E(kin)=105.466 temperature=5.938 | | Etotal =766.525 grad(E)=0.818 E(BOND)=96.029 E(ANGL)=136.739 | | E(DIHE)=18.015 E(IMPR)=16.798 E(VDW )=482.154 E(ELEC)=1026.877 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=7.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3963.802 E(kin)=8893.925 temperature=500.713 | | Etotal =-12857.727 grad(E)=35.636 E(BOND)=3419.871 E(ANGL)=2681.833 | | E(DIHE)=1838.051 E(IMPR)=176.134 E(VDW )=620.501 E(ELEC)=-21703.317 | | E(HARM)=0.000 E(CDIH)=15.011 E(NCS )=0.000 E(NOE )=94.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3974.389 E(kin)=8876.339 temperature=499.723 | | Etotal =-12850.728 grad(E)=36.052 E(BOND)=3412.831 E(ANGL)=2652.061 | | E(DIHE)=1842.427 E(IMPR)=176.833 E(VDW )=686.699 E(ELEC)=-21742.976 | | E(HARM)=0.000 E(CDIH)=20.062 E(NCS )=0.000 E(NOE )=101.334 | | 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)=11.845 E(kin)=37.860 temperature=2.131 | | Etotal =38.035 grad(E)=0.195 E(BOND)=40.763 E(ANGL)=34.807 | | E(DIHE)=10.754 E(IMPR)=3.724 E(VDW )=26.376 E(ELEC)=44.342 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=9.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4624.747 E(kin)=8829.585 temperature=497.091 | | Etotal =-13454.332 grad(E)=35.517 E(BOND)=3352.141 E(ANGL)=2590.525 | | E(DIHE)=1859.208 E(IMPR)=174.813 E(VDW )=879.728 E(ELEC)=-22423.573 | | E(HARM)=0.000 E(CDIH)=20.524 E(NCS )=0.000 E(NOE )=92.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=801.729 E(kin)=100.515 temperature=5.659 | | Etotal =751.367 grad(E)=0.792 E(BOND)=93.571 E(ANGL)=129.733 | | E(DIHE)=18.483 E(IMPR)=15.637 E(VDW )=453.400 E(ELEC)=990.615 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=8.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3919.331 E(kin)=8854.946 temperature=498.519 | | Etotal =-12774.277 grad(E)=35.847 E(BOND)=3414.126 E(ANGL)=2726.911 | | E(DIHE)=1847.851 E(IMPR)=174.568 E(VDW )=617.472 E(ELEC)=-21670.970 | | E(HARM)=0.000 E(CDIH)=23.586 E(NCS )=0.000 E(NOE )=92.179 | | 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)=-3963.614 E(kin)=8875.337 temperature=499.667 | | Etotal =-12838.951 grad(E)=36.037 E(BOND)=3401.900 E(ANGL)=2677.724 | | E(DIHE)=1847.159 E(IMPR)=176.190 E(VDW )=612.726 E(ELEC)=-21666.595 | | E(HARM)=0.000 E(CDIH)=21.470 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 50 steps ----------------------- | E(kin)+E(total)=22.506 E(kin)=49.430 temperature=2.783 | | Etotal =54.627 grad(E)=0.218 E(BOND)=44.160 E(ANGL)=56.186 | | E(DIHE)=12.495 E(IMPR)=3.062 E(VDW )=15.317 E(ELEC)=27.805 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=6.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4542.106 E(kin)=8835.304 temperature=497.413 | | Etotal =-13377.409 grad(E)=35.582 E(BOND)=3358.361 E(ANGL)=2601.425 | | E(DIHE)=1857.702 E(IMPR)=174.985 E(VDW )=846.353 E(ELEC)=-22328.950 | | E(HARM)=0.000 E(CDIH)=20.642 E(NCS )=0.000 E(NOE )=92.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=781.213 E(kin)=96.823 temperature=5.451 | | Etotal =731.967 grad(E)=0.765 E(BOND)=90.419 E(ANGL)=126.306 | | E(DIHE)=18.284 E(IMPR)=14.674 E(VDW )=433.246 E(ELEC)=959.908 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=8.384 | | 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 765671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3879.991 E(kin)=8851.240 temperature=498.310 | | Etotal =-12731.232 grad(E)=36.290 E(BOND)=3495.208 E(ANGL)=2624.838 | | E(DIHE)=1838.298 E(IMPR)=188.113 E(VDW )=532.057 E(ELEC)=-21525.594 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=98.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3841.316 E(kin)=8878.066 temperature=499.821 | | Etotal =-12719.382 grad(E)=36.123 E(BOND)=3405.343 E(ANGL)=2688.907 | | E(DIHE)=1846.294 E(IMPR)=186.361 E(VDW )=591.859 E(ELEC)=-21557.969 | | E(HARM)=0.000 E(CDIH)=21.534 E(NCS )=0.000 E(NOE )=98.289 | | 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)=52.558 E(kin)=63.563 temperature=3.579 | | Etotal =75.972 grad(E)=0.266 E(BOND)=40.598 E(ANGL)=46.400 | | E(DIHE)=9.965 E(IMPR)=5.992 E(VDW )=29.877 E(ELEC)=50.326 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=9.094 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4464.240 E(kin)=8840.055 temperature=497.681 | | Etotal =-13304.295 grad(E)=35.642 E(BOND)=3363.581 E(ANGL)=2611.145 | | E(DIHE)=1856.435 E(IMPR)=176.249 E(VDW )=818.076 E(ELEC)=-22243.286 | | E(HARM)=0.000 E(CDIH)=20.741 E(NCS )=0.000 E(NOE )=92.764 | | 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 450 steps ----------------------- | E(kin)+E(total)=768.957 E(kin)=94.671 temperature=5.330 | | Etotal =720.869 grad(E)=0.746 E(BOND)=87.569 E(ANGL)=123.189 | | E(DIHE)=17.918 E(IMPR)=14.428 E(VDW )=416.344 E(ELEC)=937.034 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=8.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3831.758 E(kin)=8862.918 temperature=498.968 | | Etotal =-12694.676 grad(E)=35.903 E(BOND)=3434.560 E(ANGL)=2696.661 | | E(DIHE)=1841.439 E(IMPR)=192.332 E(VDW )=725.138 E(ELEC)=-21693.474 | | E(HARM)=0.000 E(CDIH)=16.775 E(NCS )=0.000 E(NOE )=91.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3886.929 E(kin)=8873.068 temperature=499.539 | | Etotal =-12759.997 grad(E)=36.041 E(BOND)=3397.288 E(ANGL)=2671.730 | | E(DIHE)=1840.371 E(IMPR)=180.140 E(VDW )=636.307 E(ELEC)=-21598.816 | | E(HARM)=0.000 E(CDIH)=20.361 E(NCS )=0.000 E(NOE )=92.622 | | 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)=21.946 E(kin)=67.860 temperature=3.820 | | Etotal =69.894 grad(E)=0.204 E(BOND)=63.264 E(ANGL)=49.004 | | E(DIHE)=6.142 E(IMPR)=5.573 E(VDW )=53.976 E(ELEC)=61.945 | | E(HARM)=0.000 E(CDIH)=5.869 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4406.509 E(kin)=8843.356 temperature=497.866 | | Etotal =-13249.866 grad(E)=35.682 E(BOND)=3366.952 E(ANGL)=2617.204 | | E(DIHE)=1854.828 E(IMPR)=176.638 E(VDW )=799.899 E(ELEC)=-22178.839 | | E(HARM)=0.000 E(CDIH)=20.703 E(NCS )=0.000 E(NOE )=92.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=749.806 E(kin)=92.870 temperature=5.228 | | Etotal =703.448 grad(E)=0.721 E(BOND)=86.047 E(ANGL)=119.283 | | E(DIHE)=17.775 E(IMPR)=13.850 E(VDW )=399.090 E(ELEC)=909.942 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=8.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3755.138 E(kin)=8845.969 temperature=498.014 | | Etotal =-12601.107 grad(E)=36.428 E(BOND)=3446.761 E(ANGL)=2713.516 | | E(DIHE)=1832.406 E(IMPR)=193.782 E(VDW )=614.991 E(ELEC)=-21503.923 | | E(HARM)=0.000 E(CDIH)=11.706 E(NCS )=0.000 E(NOE )=89.653 | | 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)=-3790.950 E(kin)=8875.309 temperature=499.665 | | Etotal =-12666.259 grad(E)=36.100 E(BOND)=3400.806 E(ANGL)=2666.746 | | E(DIHE)=1840.889 E(IMPR)=190.768 E(VDW )=645.097 E(ELEC)=-21523.357 | | E(HARM)=0.000 E(CDIH)=21.329 E(NCS )=0.000 E(NOE )=91.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.631 E(kin)=64.874 temperature=3.652 | | Etotal =64.978 grad(E)=0.255 E(BOND)=63.073 E(ANGL)=38.208 | | E(DIHE)=9.712 E(IMPR)=7.006 E(VDW )=45.623 E(ELEC)=63.087 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=8.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4350.549 E(kin)=8846.261 temperature=498.030 | | Etotal =-13196.810 grad(E)=35.720 E(BOND)=3370.029 E(ANGL)=2621.708 | | E(DIHE)=1853.561 E(IMPR)=177.922 E(VDW )=785.826 E(ELEC)=-22119.250 | | E(HARM)=0.000 E(CDIH)=20.760 E(NCS )=0.000 E(NOE )=92.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=736.520 E(kin)=91.147 temperature=5.131 | | Etotal =691.654 grad(E)=0.702 E(BOND)=84.778 E(ANGL)=115.198 | | E(DIHE)=17.660 E(IMPR)=13.977 E(VDW )=383.358 E(ELEC)=888.027 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3783.697 E(kin)=8878.585 temperature=499.850 | | Etotal =-12662.282 grad(E)=35.893 E(BOND)=3385.519 E(ANGL)=2638.620 | | E(DIHE)=1861.690 E(IMPR)=186.064 E(VDW )=636.768 E(ELEC)=-21487.208 | | E(HARM)=0.000 E(CDIH)=18.565 E(NCS )=0.000 E(NOE )=97.700 | | 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)=-3808.508 E(kin)=8883.505 temperature=500.127 | | Etotal =-12692.013 grad(E)=36.008 E(BOND)=3384.878 E(ANGL)=2666.301 | | E(DIHE)=1843.640 E(IMPR)=182.825 E(VDW )=609.428 E(ELEC)=-21497.383 | | E(HARM)=0.000 E(CDIH)=21.717 E(NCS )=0.000 E(NOE )=96.581 | | 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)=28.568 E(kin)=64.576 temperature=3.636 | | Etotal =62.609 grad(E)=0.154 E(BOND)=45.424 E(ANGL)=33.868 | | E(DIHE)=7.043 E(IMPR)=4.368 E(VDW )=17.906 E(ELEC)=30.997 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=8.606 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4305.379 E(kin)=8849.365 temperature=498.205 | | Etotal =-13154.744 grad(E)=35.744 E(BOND)=3371.267 E(ANGL)=2625.424 | | E(DIHE)=1852.734 E(IMPR)=178.331 E(VDW )=771.126 E(ELEC)=-22067.427 | | E(HARM)=0.000 E(CDIH)=20.840 E(NCS )=0.000 E(NOE )=92.962 | | 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 600 steps ----------------------- | E(kin)+E(total)=720.949 E(kin)=89.827 temperature=5.057 | | Etotal =676.988 grad(E)=0.678 E(BOND)=82.323 E(ANGL)=111.410 | | E(DIHE)=17.249 E(IMPR)=13.509 E(VDW )=370.297 E(ELEC)=867.466 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=8.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3740.368 E(kin)=8896.106 temperature=500.836 | | Etotal =-12636.474 grad(E)=36.434 E(BOND)=3383.205 E(ANGL)=2710.140 | | E(DIHE)=1846.243 E(IMPR)=176.204 E(VDW )=600.627 E(ELEC)=-21464.979 | | E(HARM)=0.000 E(CDIH)=32.140 E(NCS )=0.000 E(NOE )=79.945 | | 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)=-3744.940 E(kin)=8879.406 temperature=499.896 | | Etotal =-12624.346 grad(E)=36.022 E(BOND)=3389.531 E(ANGL)=2707.397 | | E(DIHE)=1863.842 E(IMPR)=185.295 E(VDW )=602.613 E(ELEC)=-21483.962 | | E(HARM)=0.000 E(CDIH)=20.488 E(NCS )=0.000 E(NOE )=90.450 | | 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)=24.423 E(kin)=59.518 temperature=3.351 | | Etotal =61.194 grad(E)=0.322 E(BOND)=41.421 E(ANGL)=37.732 | | E(DIHE)=10.313 E(IMPR)=5.800 E(VDW )=23.310 E(ELEC)=25.795 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4262.269 E(kin)=8851.676 temperature=498.335 | | Etotal =-13113.944 grad(E)=35.765 E(BOND)=3372.672 E(ANGL)=2631.729 | | E(DIHE)=1853.589 E(IMPR)=178.867 E(VDW )=758.163 E(ELEC)=-22022.545 | | E(HARM)=0.000 E(CDIH)=20.813 E(NCS )=0.000 E(NOE )=92.768 | | 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 650 steps ----------------------- | E(kin)+E(total)=708.614 E(kin)=88.232 temperature=4.967 | | Etotal =665.824 grad(E)=0.662 E(BOND)=80.072 E(ANGL)=109.745 | | E(DIHE)=17.076 E(IMPR)=13.209 E(VDW )=358.651 E(ELEC)=847.842 | | E(HARM)=0.000 E(CDIH)=5.538 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 759308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3810.730 E(kin)=8862.821 temperature=498.962 | | Etotal =-12673.551 grad(E)=36.092 E(BOND)=3371.352 E(ANGL)=2703.293 | | E(DIHE)=1830.819 E(IMPR)=192.310 E(VDW )=571.048 E(ELEC)=-21447.513 | | E(HARM)=0.000 E(CDIH)=30.926 E(NCS )=0.000 E(NOE )=74.215 | | 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)=-3806.917 E(kin)=8889.081 temperature=500.441 | | Etotal =-12695.998 grad(E)=35.888 E(BOND)=3361.359 E(ANGL)=2698.937 | | E(DIHE)=1836.567 E(IMPR)=185.415 E(VDW )=579.651 E(ELEC)=-21467.720 | | E(HARM)=0.000 E(CDIH)=20.865 E(NCS )=0.000 E(NOE )=88.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.298 E(kin)=60.644 temperature=3.414 | | Etotal =65.960 grad(E)=0.383 E(BOND)=41.487 E(ANGL)=55.885 | | E(DIHE)=12.965 E(IMPR)=6.648 E(VDW )=30.220 E(ELEC)=45.547 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=8.226 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4229.743 E(kin)=8854.347 temperature=498.485 | | Etotal =-13084.091 grad(E)=35.774 E(BOND)=3371.864 E(ANGL)=2636.530 | | E(DIHE)=1852.373 E(IMPR)=179.334 E(VDW )=745.413 E(ELEC)=-21982.915 | | E(HARM)=0.000 E(CDIH)=20.816 E(NCS )=0.000 E(NOE )=92.494 | | 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 700 steps ----------------------- | E(kin)+E(total)=692.885 E(kin)=87.088 temperature=4.903 | | Etotal =650.809 grad(E)=0.647 E(BOND)=78.006 E(ANGL)=108.196 | | E(DIHE)=17.377 E(IMPR)=12.962 E(VDW )=348.742 E(ELEC)=829.492 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=8.545 | | 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 760683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3748.507 E(kin)=8904.299 temperature=501.297 | | Etotal =-12652.806 grad(E)=35.773 E(BOND)=3448.403 E(ANGL)=2728.441 | | E(DIHE)=1846.223 E(IMPR)=171.098 E(VDW )=599.313 E(ELEC)=-21562.622 | | E(HARM)=0.000 E(CDIH)=21.379 E(NCS )=0.000 E(NOE )=94.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3765.979 E(kin)=8873.945 temperature=499.589 | | Etotal =-12639.924 grad(E)=35.921 E(BOND)=3371.825 E(ANGL)=2698.992 | | E(DIHE)=1859.149 E(IMPR)=181.375 E(VDW )=596.686 E(ELEC)=-21458.278 | | E(HARM)=0.000 E(CDIH)=20.241 E(NCS )=0.000 E(NOE )=90.087 | | 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)=37.633 E(kin)=70.979 temperature=3.996 | | Etotal =76.435 grad(E)=0.423 E(BOND)=58.266 E(ANGL)=62.593 | | E(DIHE)=12.813 E(IMPR)=5.751 E(VDW )=18.674 E(ELEC)=36.891 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=7.886 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4198.826 E(kin)=8855.654 temperature=498.559 | | Etotal =-13054.480 grad(E)=35.784 E(BOND)=3371.861 E(ANGL)=2640.694 | | E(DIHE)=1852.825 E(IMPR)=179.470 E(VDW )=735.497 E(ELEC)=-21947.939 | | E(HARM)=0.000 E(CDIH)=20.778 E(NCS )=0.000 E(NOE )=92.334 | | 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 750 steps ----------------------- | E(kin)+E(total)=679.383 E(kin)=86.246 temperature=4.856 | | Etotal =638.733 grad(E)=0.635 E(BOND)=76.848 E(ANGL)=106.911 | | E(DIHE)=17.194 E(IMPR)=12.621 E(VDW )=338.988 E(ELEC)=812.037 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=8.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3852.320 E(kin)=8933.638 temperature=502.949 | | Etotal =-12785.957 grad(E)=35.376 E(BOND)=3325.023 E(ANGL)=2706.451 | | E(DIHE)=1812.159 E(IMPR)=187.012 E(VDW )=670.718 E(ELEC)=-21602.785 | | E(HARM)=0.000 E(CDIH)=16.089 E(NCS )=0.000 E(NOE )=99.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3787.241 E(kin)=8893.501 temperature=500.690 | | Etotal =-12680.742 grad(E)=35.947 E(BOND)=3388.903 E(ANGL)=2684.887 | | E(DIHE)=1822.987 E(IMPR)=188.364 E(VDW )=653.430 E(ELEC)=-21537.162 | | E(HARM)=0.000 E(CDIH)=22.061 E(NCS )=0.000 E(NOE )=95.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.137 E(kin)=63.841 temperature=3.594 | | Etotal =73.105 grad(E)=0.416 E(BOND)=40.906 E(ANGL)=61.825 | | E(DIHE)=16.492 E(IMPR)=6.267 E(VDW )=38.664 E(ELEC)=38.902 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=11.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4173.102 E(kin)=8858.019 temperature=498.692 | | Etotal =-13031.121 grad(E)=35.794 E(BOND)=3372.926 E(ANGL)=2643.456 | | E(DIHE)=1850.960 E(IMPR)=180.026 E(VDW )=730.368 E(ELEC)=-21922.266 | | E(HARM)=0.000 E(CDIH)=20.858 E(NCS )=0.000 E(NOE )=92.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=665.357 E(kin)=85.511 temperature=4.814 | | Etotal =625.300 grad(E)=0.625 E(BOND)=75.220 E(ANGL)=105.209 | | E(DIHE)=18.610 E(IMPR)=12.507 E(VDW )=328.966 E(ELEC)=792.573 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3829.159 E(kin)=8902.699 temperature=501.207 | | Etotal =-12731.858 grad(E)=35.803 E(BOND)=3344.898 E(ANGL)=2775.685 | | E(DIHE)=1857.580 E(IMPR)=206.582 E(VDW )=786.931 E(ELEC)=-21803.325 | | E(HARM)=0.000 E(CDIH)=23.882 E(NCS )=0.000 E(NOE )=75.908 | | 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)=-3864.312 E(kin)=8877.734 temperature=499.802 | | Etotal =-12742.046 grad(E)=35.903 E(BOND)=3378.867 E(ANGL)=2683.941 | | E(DIHE)=1835.652 E(IMPR)=190.709 E(VDW )=711.262 E(ELEC)=-21659.863 | | E(HARM)=0.000 E(CDIH)=26.861 E(NCS )=0.000 E(NOE )=90.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.171 E(kin)=69.934 temperature=3.937 | | Etotal =80.889 grad(E)=0.489 E(BOND)=47.472 E(ANGL)=67.626 | | E(DIHE)=10.110 E(IMPR)=4.062 E(VDW )=57.468 E(ELEC)=65.153 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=6.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4154.938 E(kin)=8859.179 temperature=498.757 | | Etotal =-13014.117 grad(E)=35.800 E(BOND)=3373.276 E(ANGL)=2645.838 | | E(DIHE)=1850.059 E(IMPR)=180.655 E(VDW )=729.244 E(ELEC)=-21906.830 | | E(HARM)=0.000 E(CDIH)=21.211 E(NCS )=0.000 E(NOE )=92.430 | | 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 850 steps ----------------------- | E(kin)+E(total)=649.623 E(kin)=84.801 temperature=4.774 | | Etotal =610.746 grad(E)=0.618 E(BOND)=73.890 E(ANGL)=103.815 | | E(DIHE)=18.573 E(IMPR)=12.430 E(VDW )=319.480 E(ELEC)=771.546 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=8.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3884.750 E(kin)=8867.691 temperature=499.236 | | Etotal =-12752.441 grad(E)=35.674 E(BOND)=3346.404 E(ANGL)=2668.792 | | E(DIHE)=1833.783 E(IMPR)=180.439 E(VDW )=754.693 E(ELEC)=-21652.204 | | E(HARM)=0.000 E(CDIH)=19.055 E(NCS )=0.000 E(NOE )=96.597 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3912.604 E(kin)=8888.382 temperature=500.401 | | Etotal =-12800.986 grad(E)=35.751 E(BOND)=3357.297 E(ANGL)=2685.516 | | E(DIHE)=1846.723 E(IMPR)=189.001 E(VDW )=809.324 E(ELEC)=-21802.236 | | E(HARM)=0.000 E(CDIH)=21.501 E(NCS )=0.000 E(NOE )=91.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.401 E(kin)=63.181 temperature=3.557 | | Etotal =61.138 grad(E)=0.262 E(BOND)=56.872 E(ANGL)=61.387 | | E(DIHE)=17.108 E(IMPR)=8.047 E(VDW )=26.953 E(ELEC)=73.135 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=8.113 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-4141.475 E(kin)=8860.801 temperature=498.849 | | Etotal =-13002.276 grad(E)=35.798 E(BOND)=3372.388 E(ANGL)=2648.042 | | E(DIHE)=1849.874 E(IMPR)=181.118 E(VDW )=733.693 E(ELEC)=-21901.019 | | E(HARM)=0.000 E(CDIH)=21.227 E(NCS )=0.000 E(NOE )=92.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=633.814 E(kin)=84.013 temperature=4.730 | | Etotal =595.717 grad(E)=0.604 E(BOND)=73.141 E(ANGL)=102.327 | | E(DIHE)=18.510 E(IMPR)=12.377 E(VDW )=311.085 E(ELEC)=750.388 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=8.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3718.342 E(kin)=8790.998 temperature=494.919 | | Etotal =-12509.340 grad(E)=36.279 E(BOND)=3453.094 E(ANGL)=2698.406 | | E(DIHE)=1847.207 E(IMPR)=180.458 E(VDW )=597.845 E(ELEC)=-21392.965 | | E(HARM)=0.000 E(CDIH)=16.522 E(NCS )=0.000 E(NOE )=90.092 | | 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)=-3837.494 E(kin)=8860.554 temperature=498.835 | | Etotal =-12698.049 grad(E)=35.814 E(BOND)=3362.623 E(ANGL)=2685.040 | | E(DIHE)=1837.824 E(IMPR)=180.957 E(VDW )=611.889 E(ELEC)=-21485.764 | | E(HARM)=0.000 E(CDIH)=19.726 E(NCS )=0.000 E(NOE )=89.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.181 E(kin)=51.236 temperature=2.885 | | Etotal =83.878 grad(E)=0.245 E(BOND)=49.466 E(ANGL)=37.318 | | E(DIHE)=4.443 E(IMPR)=6.868 E(VDW )=57.320 E(ELEC)=107.865 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=8.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4125.476 E(kin)=8860.788 temperature=498.848 | | Etotal =-12986.264 grad(E)=35.798 E(BOND)=3371.874 E(ANGL)=2649.989 | | E(DIHE)=1849.240 E(IMPR)=181.110 E(VDW )=727.282 E(ELEC)=-21879.164 | | E(HARM)=0.000 E(CDIH)=21.148 E(NCS )=0.000 E(NOE )=92.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=620.761 E(kin)=82.613 temperature=4.651 | | Etotal =584.112 grad(E)=0.591 E(BOND)=72.122 E(ANGL)=100.306 | | E(DIHE)=18.245 E(IMPR)=12.149 E(VDW )=304.291 E(ELEC)=736.653 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=8.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3882.158 E(kin)=8925.407 temperature=502.486 | | Etotal =-12807.564 grad(E)=35.798 E(BOND)=3323.704 E(ANGL)=2741.254 | | E(DIHE)=1832.472 E(IMPR)=188.147 E(VDW )=541.909 E(ELEC)=-21536.564 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=88.097 | | 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)=-3770.884 E(kin)=8903.867 temperature=501.273 | | Etotal =-12674.750 grad(E)=35.925 E(BOND)=3375.562 E(ANGL)=2656.204 | | E(DIHE)=1844.086 E(IMPR)=180.805 E(VDW )=592.074 E(ELEC)=-21439.447 | | E(HARM)=0.000 E(CDIH)=21.653 E(NCS )=0.000 E(NOE )=94.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.275 E(kin)=39.884 temperature=2.245 | | Etotal =77.081 grad(E)=0.116 E(BOND)=44.694 E(ANGL)=48.632 | | E(DIHE)=13.159 E(IMPR)=8.785 E(VDW )=20.060 E(ELEC)=48.318 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=4.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4107.746 E(kin)=8862.942 temperature=498.969 | | Etotal =-12970.688 grad(E)=35.805 E(BOND)=3372.058 E(ANGL)=2650.300 | | E(DIHE)=1848.982 E(IMPR)=181.095 E(VDW )=720.522 E(ELEC)=-21857.178 | | E(HARM)=0.000 E(CDIH)=21.174 E(NCS )=0.000 E(NOE )=92.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=610.108 E(kin)=81.556 temperature=4.591 | | Etotal =573.615 grad(E)=0.577 E(BOND)=71.007 E(ANGL)=98.378 | | E(DIHE)=18.060 E(IMPR)=12.003 E(VDW )=298.080 E(ELEC)=724.448 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=8.530 | | 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 771091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3841.065 E(kin)=8801.001 temperature=495.482 | | Etotal =-12642.066 grad(E)=36.160 E(BOND)=3424.609 E(ANGL)=2723.909 | | E(DIHE)=1849.087 E(IMPR)=190.553 E(VDW )=687.971 E(ELEC)=-21630.713 | | E(HARM)=0.000 E(CDIH)=27.749 E(NCS )=0.000 E(NOE )=84.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3828.396 E(kin)=8874.298 temperature=499.608 | | Etotal =-12702.694 grad(E)=35.865 E(BOND)=3351.624 E(ANGL)=2677.438 | | E(DIHE)=1843.941 E(IMPR)=189.214 E(VDW )=680.043 E(ELEC)=-21560.517 | | E(HARM)=0.000 E(CDIH)=28.184 E(NCS )=0.000 E(NOE )=87.379 | | 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)=52.051 E(kin)=46.693 temperature=2.629 | | Etotal =62.426 grad(E)=0.135 E(BOND)=66.759 E(ANGL)=45.991 | | E(DIHE)=7.417 E(IMPR)=3.426 E(VDW )=60.066 E(ELEC)=46.766 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=9.260 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-4094.444 E(kin)=8863.483 temperature=499.000 | | Etotal =-12957.927 grad(E)=35.808 E(BOND)=3371.085 E(ANGL)=2651.592 | | E(DIHE)=1848.742 E(IMPR)=181.481 E(VDW )=718.594 E(ELEC)=-21843.051 | | E(HARM)=0.000 E(CDIH)=21.508 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 1050 steps ----------------------- | E(kin)+E(total)=598.477 E(kin)=80.276 temperature=4.519 | | Etotal =562.857 grad(E)=0.564 E(BOND)=70.944 E(ANGL)=96.703 | | E(DIHE)=17.731 E(IMPR)=11.865 E(VDW )=291.319 E(ELEC)=709.879 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=8.632 | | 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 773151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3818.934 E(kin)=8939.985 temperature=503.306 | | Etotal =-12758.918 grad(E)=35.868 E(BOND)=3409.461 E(ANGL)=2651.510 | | E(DIHE)=1814.216 E(IMPR)=184.559 E(VDW )=776.441 E(ELEC)=-21711.808 | | E(HARM)=0.000 E(CDIH)=24.513 E(NCS )=0.000 E(NOE )=92.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3802.754 E(kin)=8881.205 temperature=499.997 | | Etotal =-12683.959 grad(E)=35.915 E(BOND)=3367.551 E(ANGL)=2636.793 | | E(DIHE)=1828.593 E(IMPR)=188.499 E(VDW )=735.317 E(ELEC)=-21560.718 | | E(HARM)=0.000 E(CDIH)=22.139 E(NCS )=0.000 E(NOE )=97.867 | | 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)=18.614 E(kin)=38.470 temperature=2.166 | | Etotal =40.394 grad(E)=0.169 E(BOND)=52.974 E(ANGL)=46.665 | | E(DIHE)=12.792 E(IMPR)=2.551 E(VDW )=22.016 E(ELEC)=56.311 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=11.048 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-4081.185 E(kin)=8864.289 temperature=499.045 | | Etotal =-12945.474 grad(E)=35.813 E(BOND)=3370.925 E(ANGL)=2650.920 | | E(DIHE)=1847.826 E(IMPR)=181.800 E(VDW )=719.355 E(ELEC)=-21830.218 | | E(HARM)=0.000 E(CDIH)=21.536 E(NCS )=0.000 E(NOE )=92.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=587.878 E(kin)=78.945 temperature=4.444 | | Etotal =552.936 grad(E)=0.553 E(BOND)=70.231 E(ANGL)=95.052 | | E(DIHE)=18.032 E(IMPR)=11.696 E(VDW )=284.682 E(ELEC)=696.151 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=8.837 | | 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 774999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3889.371 E(kin)=8934.101 temperature=502.975 | | Etotal =-12823.472 grad(E)=35.483 E(BOND)=3323.129 E(ANGL)=2652.217 | | E(DIHE)=1853.549 E(IMPR)=185.966 E(VDW )=871.429 E(ELEC)=-21799.730 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=78.681 | | 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)=-3893.305 E(kin)=8888.669 temperature=500.417 | | Etotal =-12781.974 grad(E)=35.788 E(BOND)=3342.919 E(ANGL)=2634.177 | | E(DIHE)=1829.240 E(IMPR)=182.892 E(VDW )=766.944 E(ELEC)=-21650.900 | | E(HARM)=0.000 E(CDIH)=23.222 E(NCS )=0.000 E(NOE )=89.532 | | 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)=29.650 E(kin)=42.693 temperature=2.404 | | Etotal =44.757 grad(E)=0.216 E(BOND)=51.365 E(ANGL)=35.267 | | E(DIHE)=12.673 E(IMPR)=9.709 E(VDW )=55.671 E(ELEC)=74.327 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=7.395 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-4073.016 E(kin)=8865.349 temperature=499.105 | | Etotal =-12938.365 grad(E)=35.811 E(BOND)=3369.707 E(ANGL)=2650.192 | | E(DIHE)=1847.018 E(IMPR)=181.848 E(VDW )=721.424 E(ELEC)=-21822.421 | | E(HARM)=0.000 E(CDIH)=21.610 E(NCS )=0.000 E(NOE )=92.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=576.265 E(kin)=77.880 temperature=4.385 | | Etotal =541.890 grad(E)=0.542 E(BOND)=69.751 E(ANGL)=93.316 | | E(DIHE)=18.231 E(IMPR)=11.619 E(VDW )=278.835 E(ELEC)=682.006 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=8.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3852.458 E(kin)=8843.548 temperature=497.877 | | Etotal =-12696.006 grad(E)=35.814 E(BOND)=3415.334 E(ANGL)=2630.367 | | E(DIHE)=1829.448 E(IMPR)=186.505 E(VDW )=654.703 E(ELEC)=-21512.384 | | E(HARM)=0.000 E(CDIH)=17.571 E(NCS )=0.000 E(NOE )=82.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3880.736 E(kin)=8875.591 temperature=499.681 | | Etotal =-12756.327 grad(E)=35.793 E(BOND)=3329.722 E(ANGL)=2614.196 | | E(DIHE)=1832.617 E(IMPR)=180.844 E(VDW )=721.408 E(ELEC)=-21546.390 | | E(HARM)=0.000 E(CDIH)=22.617 E(NCS )=0.000 E(NOE )=88.659 | | 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)=11.118 E(kin)=40.937 temperature=2.305 | | Etotal =41.033 grad(E)=0.150 E(BOND)=51.912 E(ANGL)=33.911 | | E(DIHE)=6.434 E(IMPR)=5.294 E(VDW )=72.440 E(ELEC)=107.159 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=8.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4065.005 E(kin)=8865.775 temperature=499.129 | | Etotal =-12930.780 grad(E)=35.811 E(BOND)=3368.041 E(ANGL)=2648.692 | | E(DIHE)=1846.418 E(IMPR)=181.806 E(VDW )=721.423 E(ELEC)=-21810.920 | | E(HARM)=0.000 E(CDIH)=21.651 E(NCS )=0.000 E(NOE )=92.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=565.443 E(kin)=76.724 temperature=4.319 | | Etotal =531.792 grad(E)=0.532 E(BOND)=69.561 E(ANGL)=91.895 | | E(DIHE)=18.125 E(IMPR)=11.428 E(VDW )=273.364 E(ELEC)=670.278 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=8.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3897.352 E(kin)=8879.043 temperature=499.876 | | Etotal =-12776.394 grad(E)=35.786 E(BOND)=3348.579 E(ANGL)=2593.652 | | E(DIHE)=1844.236 E(IMPR)=184.624 E(VDW )=684.055 E(ELEC)=-21542.569 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=93.172 | | 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)=-3888.663 E(kin)=8888.000 temperature=500.380 | | Etotal =-12776.663 grad(E)=35.708 E(BOND)=3316.098 E(ANGL)=2618.935 | | E(DIHE)=1845.818 E(IMPR)=190.674 E(VDW )=681.954 E(ELEC)=-21543.978 | | E(HARM)=0.000 E(CDIH)=20.486 E(NCS )=0.000 E(NOE )=93.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.589 E(kin)=52.736 temperature=2.969 | | Etotal =53.244 grad(E)=0.202 E(BOND)=56.912 E(ANGL)=58.899 | | E(DIHE)=7.528 E(IMPR)=4.309 E(VDW )=20.678 E(ELEC)=45.946 | | E(HARM)=0.000 E(CDIH)=5.110 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 1250 steps ----------------------------- | E(kin)+E(total)=-4057.951 E(kin)=8866.664 temperature=499.179 | | Etotal =-12924.615 grad(E)=35.807 E(BOND)=3365.963 E(ANGL)=2647.502 | | E(DIHE)=1846.394 E(IMPR)=182.161 E(VDW )=719.844 E(ELEC)=-21800.242 | | E(HARM)=0.000 E(CDIH)=21.605 E(NCS )=0.000 E(NOE )=92.158 | | 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 1250 steps ----------------------- | E(kin)+E(total)=555.125 E(kin)=76.035 temperature=4.281 | | Etotal =522.031 grad(E)=0.523 E(BOND)=69.845 E(ANGL)=90.992 | | E(DIHE)=17.823 E(IMPR)=11.363 E(VDW )=267.985 E(ELEC)=658.880 | | E(HARM)=0.000 E(CDIH)=5.899 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 774210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3887.926 E(kin)=8750.241 temperature=492.624 | | Etotal =-12638.167 grad(E)=35.669 E(BOND)=3292.801 E(ANGL)=2663.867 | | E(DIHE)=1853.194 E(IMPR)=199.138 E(VDW )=756.329 E(ELEC)=-21496.606 | | E(HARM)=0.000 E(CDIH)=16.425 E(NCS )=0.000 E(NOE )=76.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3898.382 E(kin)=8875.754 temperature=499.690 | | Etotal =-12774.136 grad(E)=35.634 E(BOND)=3319.796 E(ANGL)=2628.901 | | E(DIHE)=1843.749 E(IMPR)=188.618 E(VDW )=670.415 E(ELEC)=-21530.941 | | E(HARM)=0.000 E(CDIH)=20.856 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.000 E(kin)=50.797 temperature=2.860 | | Etotal =56.229 grad(E)=0.199 E(BOND)=74.250 E(ANGL)=38.549 | | E(DIHE)=10.460 E(IMPR)=6.979 E(VDW )=40.373 E(ELEC)=65.383 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=9.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4051.814 E(kin)=8867.014 temperature=499.198 | | Etotal =-12918.828 grad(E)=35.800 E(BOND)=3364.188 E(ANGL)=2646.786 | | E(DIHE)=1846.292 E(IMPR)=182.409 E(VDW )=717.943 E(ELEC)=-21789.885 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=91.863 | | 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 1300 steps ----------------------- | E(kin)+E(total)=545.237 E(kin)=75.241 temperature=4.236 | | Etotal =512.829 grad(E)=0.516 E(BOND)=70.580 E(ANGL)=89.617 | | E(DIHE)=17.604 E(IMPR)=11.295 E(VDW )=263.072 E(ELEC)=648.284 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=8.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3802.841 E(kin)=8772.658 temperature=493.886 | | Etotal =-12575.499 grad(E)=35.899 E(BOND)=3286.444 E(ANGL)=2727.360 | | E(DIHE)=1857.881 E(IMPR)=172.554 E(VDW )=711.501 E(ELEC)=-21461.755 | | E(HARM)=0.000 E(CDIH)=24.915 E(NCS )=0.000 E(NOE )=105.601 | | 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)=-3824.467 E(kin)=8872.515 temperature=499.508 | | Etotal =-12696.982 grad(E)=35.727 E(BOND)=3305.318 E(ANGL)=2621.861 | | E(DIHE)=1852.484 E(IMPR)=183.168 E(VDW )=665.212 E(ELEC)=-21432.204 | | E(HARM)=0.000 E(CDIH)=19.633 E(NCS )=0.000 E(NOE )=87.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.146 E(kin)=57.726 temperature=3.250 | | Etotal =58.842 grad(E)=0.157 E(BOND)=61.227 E(ANGL)=52.233 | | E(DIHE)=9.080 E(IMPR)=10.071 E(VDW )=42.374 E(ELEC)=67.196 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=10.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4043.393 E(kin)=8867.218 temperature=499.210 | | Etotal =-12910.611 grad(E)=35.797 E(BOND)=3362.007 E(ANGL)=2645.863 | | E(DIHE)=1846.522 E(IMPR)=182.437 E(VDW )=715.990 E(ELEC)=-21776.637 | | E(HARM)=0.000 E(CDIH)=21.504 E(NCS )=0.000 E(NOE )=91.703 | | 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 1350 steps ----------------------- | E(kin)+E(total)=536.794 E(kin)=74.673 temperature=4.204 | | Etotal =505.111 grad(E)=0.507 E(BOND)=71.130 E(ANGL)=88.639 | | E(DIHE)=17.403 E(IMPR)=11.253 E(VDW )=258.475 E(ELEC)=639.872 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=9.059 | | 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 769045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3762.052 E(kin)=8896.258 temperature=500.845 | | Etotal =-12658.311 grad(E)=36.128 E(BOND)=3334.937 E(ANGL)=2710.709 | | E(DIHE)=1838.461 E(IMPR)=183.080 E(VDW )=569.700 E(ELEC)=-21419.899 | | E(HARM)=0.000 E(CDIH)=20.172 E(NCS )=0.000 E(NOE )=104.531 | | 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)=-3807.411 E(kin)=8880.813 temperature=499.975 | | Etotal =-12688.224 grad(E)=35.710 E(BOND)=3303.097 E(ANGL)=2638.478 | | E(DIHE)=1849.972 E(IMPR)=183.623 E(VDW )=642.789 E(ELEC)=-21427.384 | | E(HARM)=0.000 E(CDIH)=20.147 E(NCS )=0.000 E(NOE )=101.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.856 E(kin)=53.282 temperature=3.000 | | Etotal =60.095 grad(E)=0.246 E(BOND)=58.710 E(ANGL)=52.256 | | E(DIHE)=13.180 E(IMPR)=7.665 E(VDW )=38.722 E(ELEC)=60.536 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4034.966 E(kin)=8867.703 temperature=499.237 | | Etotal =-12902.669 grad(E)=35.794 E(BOND)=3359.903 E(ANGL)=2645.599 | | E(DIHE)=1846.645 E(IMPR)=182.479 E(VDW )=713.376 E(ELEC)=-21764.164 | | E(HARM)=0.000 E(CDIH)=21.456 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 1400 steps ----------------------- | E(kin)+E(total)=528.976 E(kin)=74.059 temperature=4.169 | | Etotal =497.852 grad(E)=0.500 E(BOND)=71.564 E(ANGL)=87.611 | | E(DIHE)=17.282 E(IMPR)=11.147 E(VDW )=254.286 E(ELEC)=631.780 | | E(HARM)=0.000 E(CDIH)=5.753 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 766671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3759.092 E(kin)=8831.885 temperature=497.221 | | Etotal =-12590.977 grad(E)=36.197 E(BOND)=3387.776 E(ANGL)=2635.141 | | E(DIHE)=1848.377 E(IMPR)=185.831 E(VDW )=628.382 E(ELEC)=-21364.256 | | E(HARM)=0.000 E(CDIH)=16.497 E(NCS )=0.000 E(NOE )=71.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3785.709 E(kin)=8879.927 temperature=499.925 | | Etotal =-12665.637 grad(E)=35.741 E(BOND)=3315.918 E(ANGL)=2642.487 | | E(DIHE)=1829.093 E(IMPR)=186.628 E(VDW )=588.655 E(ELEC)=-21333.716 | | E(HARM)=0.000 E(CDIH)=21.131 E(NCS )=0.000 E(NOE )=84.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.676 E(kin)=55.872 temperature=3.146 | | Etotal =58.592 grad(E)=0.361 E(BOND)=68.774 E(ANGL)=57.996 | | E(DIHE)=9.446 E(IMPR)=10.860 E(VDW )=28.278 E(ELEC)=49.686 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=7.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4026.370 E(kin)=8868.125 temperature=499.261 | | Etotal =-12894.495 grad(E)=35.792 E(BOND)=3358.387 E(ANGL)=2645.492 | | E(DIHE)=1846.040 E(IMPR)=182.623 E(VDW )=709.075 E(ELEC)=-21749.321 | | E(HARM)=0.000 E(CDIH)=21.444 E(NCS )=0.000 E(NOE )=91.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=521.769 E(kin)=73.540 temperature=4.140 | | Etotal =491.222 grad(E)=0.496 E(BOND)=71.919 E(ANGL)=86.760 | | E(DIHE)=17.369 E(IMPR)=11.163 E(VDW )=250.952 E(ELEC)=625.808 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=9.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3756.305 E(kin)=8903.452 temperature=501.250 | | Etotal =-12659.757 grad(E)=36.064 E(BOND)=3325.862 E(ANGL)=2632.361 | | E(DIHE)=1840.655 E(IMPR)=182.561 E(VDW )=534.197 E(ELEC)=-21294.514 | | E(HARM)=0.000 E(CDIH)=20.210 E(NCS )=0.000 E(NOE )=98.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3765.790 E(kin)=8882.689 temperature=500.081 | | Etotal =-12648.478 grad(E)=35.718 E(BOND)=3309.851 E(ANGL)=2626.835 | | E(DIHE)=1835.755 E(IMPR)=181.953 E(VDW )=579.304 E(ELEC)=-21293.137 | | E(HARM)=0.000 E(CDIH)=19.448 E(NCS )=0.000 E(NOE )=91.513 | | 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)=19.785 E(kin)=57.525 temperature=3.239 | | Etotal =57.381 grad(E)=0.275 E(BOND)=70.346 E(ANGL)=47.667 | | E(DIHE)=7.732 E(IMPR)=2.771 E(VDW )=23.528 E(ELEC)=51.118 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=9.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4017.684 E(kin)=8868.610 temperature=499.288 | | Etotal =-12886.295 grad(E)=35.790 E(BOND)=3356.769 E(ANGL)=2644.870 | | E(DIHE)=1845.697 E(IMPR)=182.600 E(VDW )=704.749 E(ELEC)=-21734.115 | | E(HARM)=0.000 E(CDIH)=21.378 E(NCS )=0.000 E(NOE )=91.757 | | 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 1500 steps ----------------------- | E(kin)+E(total)=515.140 E(kin)=73.110 temperature=4.116 | | Etotal =485.094 grad(E)=0.491 E(BOND)=72.393 E(ANGL)=85.810 | | E(DIHE)=17.235 E(IMPR)=10.987 E(VDW )=247.869 E(ELEC)=620.785 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=9.175 | | 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 763573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3770.740 E(kin)=8853.318 temperature=498.427 | | Etotal =-12624.058 grad(E)=35.746 E(BOND)=3282.707 E(ANGL)=2549.806 | | E(DIHE)=1830.173 E(IMPR)=178.314 E(VDW )=548.781 E(ELEC)=-21136.908 | | E(HARM)=0.000 E(CDIH)=18.543 E(NCS )=0.000 E(NOE )=104.527 | | 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)=-3758.075 E(kin)=8880.565 temperature=499.961 | | Etotal =-12638.639 grad(E)=35.691 E(BOND)=3300.867 E(ANGL)=2631.441 | | E(DIHE)=1820.987 E(IMPR)=180.905 E(VDW )=599.374 E(ELEC)=-21284.517 | | E(HARM)=0.000 E(CDIH)=19.332 E(NCS )=0.000 E(NOE )=92.973 | | 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)=43.630 E(kin)=65.445 temperature=3.684 | | Etotal =72.997 grad(E)=0.238 E(BOND)=72.471 E(ANGL)=62.805 | | E(DIHE)=11.166 E(IMPR)=4.534 E(VDW )=37.760 E(ELEC)=61.074 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=9.789 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-4009.310 E(kin)=8868.996 temperature=499.310 | | Etotal =-12878.306 grad(E)=35.787 E(BOND)=3354.965 E(ANGL)=2644.437 | | E(DIHE)=1844.900 E(IMPR)=182.545 E(VDW )=701.350 E(ELEC)=-21719.612 | | E(HARM)=0.000 E(CDIH)=21.312 E(NCS )=0.000 E(NOE )=91.796 | | 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 1550 steps ----------------------- | E(kin)+E(total)=508.896 E(kin)=72.906 temperature=4.104 | | Etotal =479.387 grad(E)=0.485 E(BOND)=73.066 E(ANGL)=85.198 | | E(DIHE)=17.622 E(IMPR)=10.844 E(VDW )=244.642 E(ELEC)=615.933 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=9.198 | | 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 762599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3647.877 E(kin)=8988.236 temperature=506.023 | | Etotal =-12636.113 grad(E)=35.424 E(BOND)=3197.151 E(ANGL)=2518.838 | | E(DIHE)=1818.771 E(IMPR)=182.502 E(VDW )=538.886 E(ELEC)=-21010.842 | | E(HARM)=0.000 E(CDIH)=22.495 E(NCS )=0.000 E(NOE )=96.085 | | 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)=-3728.891 E(kin)=8868.704 temperature=499.293 | | Etotal =-12597.595 grad(E)=35.685 E(BOND)=3281.198 E(ANGL)=2634.841 | | E(DIHE)=1817.035 E(IMPR)=182.081 E(VDW )=559.813 E(ELEC)=-21181.141 | | E(HARM)=0.000 E(CDIH)=19.175 E(NCS )=0.000 E(NOE )=89.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.629 E(kin)=60.737 temperature=3.419 | | Etotal =86.522 grad(E)=0.285 E(BOND)=54.920 E(ANGL)=49.910 | | E(DIHE)=6.506 E(IMPR)=2.661 E(VDW )=19.190 E(ELEC)=75.992 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4000.547 E(kin)=8868.987 temperature=499.309 | | Etotal =-12869.534 grad(E)=35.783 E(BOND)=3352.660 E(ANGL)=2644.137 | | E(DIHE)=1844.029 E(IMPR)=182.531 E(VDW )=696.927 E(ELEC)=-21702.784 | | E(HARM)=0.000 E(CDIH)=21.245 E(NCS )=0.000 E(NOE )=91.721 | | 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 1600 steps ----------------------- | E(kin)+E(total)=503.373 E(kin)=72.556 temperature=4.085 | | Etotal =474.604 grad(E)=0.480 E(BOND)=73.694 E(ANGL)=84.336 | | E(DIHE)=18.046 E(IMPR)=10.683 E(VDW )=242.069 E(ELEC)=613.576 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=9.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3639.775 E(kin)=8889.749 temperature=500.478 | | Etotal =-12529.523 grad(E)=35.634 E(BOND)=3262.168 E(ANGL)=2591.036 | | E(DIHE)=1848.645 E(IMPR)=188.858 E(VDW )=638.488 E(ELEC)=-21160.272 | | E(HARM)=0.000 E(CDIH)=17.704 E(NCS )=0.000 E(NOE )=83.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3560.415 E(kin)=8878.932 temperature=499.869 | | Etotal =-12439.347 grad(E)=35.863 E(BOND)=3318.417 E(ANGL)=2647.019 | | E(DIHE)=1844.550 E(IMPR)=187.516 E(VDW )=603.937 E(ELEC)=-21156.020 | | E(HARM)=0.000 E(CDIH)=19.900 E(NCS )=0.000 E(NOE )=95.334 | | 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)=54.171 E(kin)=61.737 temperature=3.476 | | Etotal =74.189 grad(E)=0.231 E(BOND)=53.351 E(ANGL)=54.029 | | E(DIHE)=15.214 E(IMPR)=3.868 E(VDW )=35.780 E(ELEC)=70.788 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3987.210 E(kin)=8869.288 temperature=499.326 | | Etotal =-12856.498 grad(E)=35.786 E(BOND)=3351.623 E(ANGL)=2644.224 | | E(DIHE)=1844.045 E(IMPR)=182.682 E(VDW )=694.109 E(ELEC)=-21686.216 | | E(HARM)=0.000 E(CDIH)=21.204 E(NCS )=0.000 E(NOE )=91.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=501.486 E(kin)=72.272 temperature=4.069 | | Etotal =473.316 grad(E)=0.475 E(BOND)=73.396 E(ANGL)=83.580 | | E(DIHE)=17.967 E(IMPR)=10.576 E(VDW )=238.986 E(ELEC)=611.559 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=9.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3480.037 E(kin)=8990.292 temperature=506.139 | | Etotal =-12470.329 grad(E)=35.558 E(BOND)=3195.659 E(ANGL)=2569.314 | | E(DIHE)=1851.575 E(IMPR)=180.055 E(VDW )=548.932 E(ELEC)=-20922.256 | | E(HARM)=0.000 E(CDIH)=22.580 E(NCS )=0.000 E(NOE )=83.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3538.906 E(kin)=8862.838 temperature=498.963 | | Etotal =-12401.744 grad(E)=35.881 E(BOND)=3312.206 E(ANGL)=2615.215 | | E(DIHE)=1845.604 E(IMPR)=187.323 E(VDW )=612.391 E(ELEC)=-21082.518 | | E(HARM)=0.000 E(CDIH)=20.632 E(NCS )=0.000 E(NOE )=87.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.424 E(kin)=43.643 temperature=2.457 | | Etotal =54.383 grad(E)=0.293 E(BOND)=60.145 E(ANGL)=40.797 | | E(DIHE)=4.486 E(IMPR)=11.080 E(VDW )=30.854 E(ELEC)=90.968 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=8.877 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3974.024 E(kin)=8869.098 temperature=499.316 | | Etotal =-12843.123 grad(E)=35.789 E(BOND)=3350.463 E(ANGL)=2643.371 | | E(DIHE)=1844.091 E(IMPR)=182.819 E(VDW )=691.706 E(ELEC)=-21668.460 | | E(HARM)=0.000 E(CDIH)=21.187 E(NCS )=0.000 E(NOE )=91.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=499.892 E(kin)=71.602 temperature=4.031 | | Etotal =472.684 grad(E)=0.471 E(BOND)=73.344 E(ANGL)=82.784 | | E(DIHE)=17.719 E(IMPR)=10.621 E(VDW )=235.909 E(ELEC)=611.270 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=9.088 | | 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 759966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3621.614 E(kin)=8924.135 temperature=502.414 | | Etotal =-12545.749 grad(E)=35.540 E(BOND)=3262.671 E(ANGL)=2583.879 | | E(DIHE)=1826.944 E(IMPR)=173.277 E(VDW )=609.319 E(ELEC)=-21114.971 | | E(HARM)=0.000 E(CDIH)=9.905 E(NCS )=0.000 E(NOE )=103.227 | | 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)=-3571.900 E(kin)=8897.591 temperature=500.920 | | Etotal =-12469.491 grad(E)=35.855 E(BOND)=3309.668 E(ANGL)=2595.459 | | E(DIHE)=1835.817 E(IMPR)=180.264 E(VDW )=548.439 E(ELEC)=-21044.484 | | E(HARM)=0.000 E(CDIH)=17.856 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 50 steps ----------------------- | E(kin)+E(total)=37.050 E(kin)=38.455 temperature=2.165 | | Etotal =45.993 grad(E)=0.187 E(BOND)=51.399 E(ANGL)=34.171 | | E(DIHE)=7.318 E(IMPR)=4.546 E(VDW )=28.803 E(ELEC)=46.321 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=7.711 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3962.535 E(kin)=8869.913 temperature=499.362 | | Etotal =-12832.447 grad(E)=35.791 E(BOND)=3349.298 E(ANGL)=2642.002 | | E(DIHE)=1843.854 E(IMPR)=182.746 E(VDW )=687.612 E(ELEC)=-21650.632 | | E(HARM)=0.000 E(CDIH)=21.092 E(NCS )=0.000 E(NOE )=91.580 | | 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 1750 steps ----------------------- | E(kin)+E(total)=497.272 E(kin)=71.029 temperature=3.999 | | Etotal =470.086 grad(E)=0.465 E(BOND)=73.125 E(ANGL)=82.186 | | E(DIHE)=17.562 E(IMPR)=10.505 E(VDW )=233.787 E(ELEC)=611.427 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=9.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3634.437 E(kin)=8797.109 temperature=495.263 | | Etotal =-12431.546 grad(E)=35.627 E(BOND)=3301.978 E(ANGL)=2558.567 | | E(DIHE)=1830.758 E(IMPR)=175.264 E(VDW )=500.490 E(ELEC)=-20907.069 | | E(HARM)=0.000 E(CDIH)=20.277 E(NCS )=0.000 E(NOE )=88.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3632.368 E(kin)=8879.751 temperature=499.915 | | Etotal =-12512.119 grad(E)=35.746 E(BOND)=3292.729 E(ANGL)=2572.113 | | E(DIHE)=1827.822 E(IMPR)=170.679 E(VDW )=542.656 E(ELEC)=-21031.876 | | E(HARM)=0.000 E(CDIH)=17.288 E(NCS )=0.000 E(NOE )=96.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.114 E(kin)=44.606 temperature=2.511 | | Etotal =46.939 grad(E)=0.174 E(BOND)=44.041 E(ANGL)=40.840 | | E(DIHE)=10.887 E(IMPR)=5.268 E(VDW )=48.677 E(ELEC)=83.950 | | E(HARM)=0.000 E(CDIH)=3.683 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3953.364 E(kin)=8870.186 temperature=499.377 | | Etotal =-12823.549 grad(E)=35.789 E(BOND)=3347.726 E(ANGL)=2640.061 | | E(DIHE)=1843.409 E(IMPR)=182.410 E(VDW )=683.586 E(ELEC)=-21633.444 | | E(HARM)=0.000 E(CDIH)=20.987 E(NCS )=0.000 E(NOE )=91.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=493.325 E(kin)=70.448 temperature=3.966 | | Etotal =466.557 grad(E)=0.460 E(BOND)=73.069 E(ANGL)=82.128 | | E(DIHE)=17.610 E(IMPR)=10.582 E(VDW )=231.887 E(ELEC)=611.550 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=9.102 | | 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 760028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3510.419 E(kin)=8923.184 temperature=502.361 | | Etotal =-12433.602 grad(E)=35.838 E(BOND)=3332.218 E(ANGL)=2559.213 | | E(DIHE)=1844.438 E(IMPR)=195.724 E(VDW )=500.877 E(ELEC)=-20973.234 | | E(HARM)=0.000 E(CDIH)=13.506 E(NCS )=0.000 E(NOE )=93.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3466.422 E(kin)=8869.603 temperature=499.344 | | Etotal =-12336.025 grad(E)=35.924 E(BOND)=3308.554 E(ANGL)=2605.919 | | E(DIHE)=1837.449 E(IMPR)=191.334 E(VDW )=504.740 E(ELEC)=-20893.638 | | E(HARM)=0.000 E(CDIH)=22.290 E(NCS )=0.000 E(NOE )=87.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.305 E(kin)=63.155 temperature=3.556 | | Etotal =61.535 grad(E)=0.194 E(BOND)=49.339 E(ANGL)=37.529 | | E(DIHE)=9.129 E(IMPR)=6.205 E(VDW )=11.140 E(ELEC)=48.695 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=7.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3940.203 E(kin)=8870.170 temperature=499.376 | | Etotal =-12810.373 grad(E)=35.793 E(BOND)=3346.668 E(ANGL)=2639.138 | | E(DIHE)=1843.248 E(IMPR)=182.652 E(VDW )=678.752 E(ELEC)=-21613.450 | | E(HARM)=0.000 E(CDIH)=21.022 E(NCS )=0.000 E(NOE )=91.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=493.061 E(kin)=70.261 temperature=3.956 | | Etotal =467.059 grad(E)=0.455 E(BOND)=72.807 E(ANGL)=81.434 | | E(DIHE)=17.462 E(IMPR)=10.587 E(VDW )=230.571 E(ELEC)=615.096 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=9.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3521.749 E(kin)=8767.137 temperature=493.575 | | Etotal =-12288.886 grad(E)=36.316 E(BOND)=3355.885 E(ANGL)=2680.591 | | E(DIHE)=1823.549 E(IMPR)=182.388 E(VDW )=690.248 E(ELEC)=-21135.138 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=96.407 | | 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)=-3534.386 E(kin)=8880.194 temperature=499.940 | | Etotal =-12414.579 grad(E)=35.835 E(BOND)=3310.459 E(ANGL)=2580.824 | | E(DIHE)=1835.500 E(IMPR)=186.413 E(VDW )=586.051 E(ELEC)=-21021.753 | | E(HARM)=0.000 E(CDIH)=18.222 E(NCS )=0.000 E(NOE )=89.706 | | 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)=22.444 E(kin)=54.455 temperature=3.066 | | Etotal =56.167 grad(E)=0.246 E(BOND)=56.300 E(ANGL)=40.432 | | E(DIHE)=12.014 E(IMPR)=7.740 E(VDW )=45.045 E(ELEC)=47.266 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=6.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3929.524 E(kin)=8870.434 temperature=499.391 | | Etotal =-12799.957 grad(E)=35.794 E(BOND)=3345.715 E(ANGL)=2637.603 | | E(DIHE)=1843.044 E(IMPR)=182.750 E(VDW )=676.313 E(ELEC)=-21597.879 | | E(HARM)=0.000 E(CDIH)=20.948 E(NCS )=0.000 E(NOE )=91.548 | | 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 1900 steps ----------------------- | E(kin)+E(total)=490.861 E(kin)=69.909 temperature=3.936 | | Etotal =465.296 grad(E)=0.451 E(BOND)=72.652 E(ANGL)=81.161 | | E(DIHE)=17.385 E(IMPR)=10.540 E(VDW )=228.117 E(ELEC)=614.342 | | E(HARM)=0.000 E(CDIH)=5.656 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 | ------------------------------------------------------------------------------- NBONDS: found 762458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3583.979 E(kin)=8911.588 temperature=501.708 | | Etotal =-12495.567 grad(E)=35.968 E(BOND)=3277.038 E(ANGL)=2595.765 | | E(DIHE)=1812.462 E(IMPR)=203.839 E(VDW )=543.246 E(ELEC)=-21064.934 | | E(HARM)=0.000 E(CDIH)=34.112 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3527.058 E(kin)=8892.381 temperature=500.626 | | Etotal =-12419.439 grad(E)=35.825 E(BOND)=3311.547 E(ANGL)=2594.834 | | E(DIHE)=1834.434 E(IMPR)=186.472 E(VDW )=608.832 E(ELEC)=-21072.572 | | E(HARM)=0.000 E(CDIH)=20.254 E(NCS )=0.000 E(NOE )=96.760 | | 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)=32.854 E(kin)=52.733 temperature=2.969 | | Etotal =62.150 grad(E)=0.221 E(BOND)=58.042 E(ANGL)=40.318 | | E(DIHE)=12.817 E(IMPR)=6.582 E(VDW )=64.566 E(ELEC)=75.544 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=8.503 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3919.204 E(kin)=8870.997 temperature=499.423 | | Etotal =-12790.201 grad(E)=35.795 E(BOND)=3344.839 E(ANGL)=2636.507 | | E(DIHE)=1842.823 E(IMPR)=182.846 E(VDW )=674.582 E(ELEC)=-21584.409 | | E(HARM)=0.000 E(CDIH)=20.930 E(NCS )=0.000 E(NOE )=91.681 | | 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 1950 steps ----------------------- | E(kin)+E(total)=488.714 E(kin)=69.608 temperature=3.919 | | Etotal =463.321 grad(E)=0.446 E(BOND)=72.516 E(ANGL)=80.657 | | E(DIHE)=17.336 E(IMPR)=10.473 E(VDW )=225.663 E(ELEC)=612.192 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=9.066 | | 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 763070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3486.530 E(kin)=8919.205 temperature=502.137 | | Etotal =-12405.735 grad(E)=35.834 E(BOND)=3364.589 E(ANGL)=2535.823 | | E(DIHE)=1839.712 E(IMPR)=195.430 E(VDW )=617.110 E(ELEC)=-21080.968 | | E(HARM)=0.000 E(CDIH)=25.464 E(NCS )=0.000 E(NOE )=97.103 | | 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)=-3521.747 E(kin)=8869.299 temperature=499.327 | | Etotal =-12391.046 grad(E)=35.806 E(BOND)=3307.344 E(ANGL)=2591.256 | | E(DIHE)=1834.462 E(IMPR)=195.271 E(VDW )=605.610 E(ELEC)=-21038.121 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=92.573 | | 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)=52.354 E(kin)=47.367 temperature=2.667 | | Etotal =63.254 grad(E)=0.223 E(BOND)=49.324 E(ANGL)=41.244 | | E(DIHE)=10.568 E(IMPR)=8.767 E(VDW )=58.941 E(ELEC)=54.002 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=5.732 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3909.268 E(kin)=8870.954 temperature=499.420 | | Etotal =-12780.222 grad(E)=35.795 E(BOND)=3343.901 E(ANGL)=2635.376 | | E(DIHE)=1842.614 E(IMPR)=183.157 E(VDW )=672.858 E(ELEC)=-21570.752 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=91.704 | | 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 2000 steps ----------------------- | E(kin)+E(total)=486.610 E(kin)=69.140 temperature=3.892 | | Etotal =461.826 grad(E)=0.442 E(BOND)=72.265 E(ANGL)=80.221 | | E(DIHE)=17.249 E(IMPR)=10.613 E(VDW )=223.279 E(ELEC)=610.538 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=8.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5959 SELRPN: 0 atoms have been selected out of 5959 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : -0.00676 0.06646 -0.01824 ang. mom. [amu A/ps] : 185232.23936 379463.63564 197421.60596 kin. ener. [Kcal/mol] : 1.70738 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/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 15037 exclusions, 5043 interactions(1-4) and 9994 GB exclusions NBONDS: found 765067 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)=-601.826 E(kin)=8874.379 temperature=499.613 | | Etotal =-9476.205 grad(E)=45.948 E(BOND)=4925.877 E(ANGL)=2599.419 | | E(DIHE)=3066.187 E(IMPR)=273.603 E(VDW )=617.110 E(ELEC)=-21080.968 | | E(HARM)=0.000 E(CDIH)=25.464 E(NCS )=0.000 E(NOE )=97.103 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2208.067 E(kin)=8870.650 temperature=499.403 | | Etotal =-11078.717 grad(E)=39.637 E(BOND)=3528.176 E(ANGL)=2480.903 | | E(DIHE)=2902.031 E(IMPR)=233.086 E(VDW )=611.806 E(ELEC)=-20976.438 | | E(HARM)=0.000 E(CDIH)=24.763 E(NCS )=0.000 E(NOE )=116.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1875.739 E(kin)=9066.148 temperature=510.409 | | Etotal =-10941.887 grad(E)=40.046 E(BOND)=3534.381 E(ANGL)=2525.536 | | E(DIHE)=2963.829 E(IMPR)=241.860 E(VDW )=582.871 E(ELEC)=-20910.024 | | E(HARM)=0.000 E(CDIH)=20.669 E(NCS )=0.000 E(NOE )=98.991 | | 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)=391.535 E(kin)=295.276 temperature=16.624 | | Etotal =256.564 grad(E)=1.300 E(BOND)=193.346 E(ANGL)=92.007 | | E(DIHE)=34.658 E(IMPR)=10.220 E(VDW )=31.899 E(ELEC)=58.896 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=9.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2300.484 E(kin)=8959.065 temperature=504.381 | | Etotal =-11259.549 grad(E)=39.210 E(BOND)=3474.640 E(ANGL)=2449.656 | | E(DIHE)=2881.006 E(IMPR)=226.700 E(VDW )=596.139 E(ELEC)=-21026.052 | | E(HARM)=0.000 E(CDIH)=22.998 E(NCS )=0.000 E(NOE )=115.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2249.117 E(kin)=8895.038 temperature=500.776 | | Etotal =-11144.155 grad(E)=39.535 E(BOND)=3448.005 E(ANGL)=2516.325 | | E(DIHE)=2915.610 E(IMPR)=222.989 E(VDW )=605.298 E(ELEC)=-20978.065 | | E(HARM)=0.000 E(CDIH)=22.868 E(NCS )=0.000 E(NOE )=102.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.575 E(kin)=118.644 temperature=6.679 | | Etotal =122.392 grad(E)=0.661 E(BOND)=102.840 E(ANGL)=50.402 | | E(DIHE)=21.550 E(IMPR)=6.671 E(VDW )=13.252 E(ELEC)=46.108 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=10.195 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2062.428 E(kin)=8980.593 temperature=505.593 | | Etotal =-11043.021 grad(E)=39.790 E(BOND)=3491.193 E(ANGL)=2520.930 | | E(DIHE)=2939.720 E(IMPR)=232.424 E(VDW )=594.085 E(ELEC)=-20944.045 | | E(HARM)=0.000 E(CDIH)=21.768 E(NCS )=0.000 E(NOE )=100.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=334.665 E(kin)=240.732 temperature=13.553 | | Etotal =225.012 grad(E)=1.062 E(BOND)=160.763 E(ANGL)=74.324 | | E(DIHE)=37.604 E(IMPR)=12.787 E(VDW )=26.876 E(ELEC)=62.887 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=10.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2269.000 E(kin)=8963.666 temperature=504.640 | | Etotal =-11232.666 grad(E)=39.183 E(BOND)=3425.704 E(ANGL)=2431.358 | | E(DIHE)=2932.870 E(IMPR)=214.854 E(VDW )=585.810 E(ELEC)=-20950.519 | | E(HARM)=0.000 E(CDIH)=21.325 E(NCS )=0.000 E(NOE )=105.932 | | 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)=-2286.111 E(kin)=8878.427 temperature=499.841 | | Etotal =-11164.538 grad(E)=39.445 E(BOND)=3424.979 E(ANGL)=2499.466 | | E(DIHE)=2900.349 E(IMPR)=218.800 E(VDW )=603.837 E(ELEC)=-20930.712 | | E(HARM)=0.000 E(CDIH)=21.281 E(NCS )=0.000 E(NOE )=97.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.885 E(kin)=74.601 temperature=4.200 | | Etotal =74.002 grad(E)=0.312 E(BOND)=73.999 E(ANGL)=35.330 | | E(DIHE)=18.629 E(IMPR)=9.376 E(VDW )=20.165 E(ELEC)=52.183 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=10.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2136.989 E(kin)=8946.537 temperature=503.675 | | Etotal =-11083.527 grad(E)=39.675 E(BOND)=3469.122 E(ANGL)=2513.776 | | E(DIHE)=2926.596 E(IMPR)=227.883 E(VDW )=597.336 E(ELEC)=-20939.600 | | E(HARM)=0.000 E(CDIH)=21.606 E(NCS )=0.000 E(NOE )=99.756 | | 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 150 steps ----------------------- | E(kin)+E(total)=293.245 E(kin)=206.904 temperature=11.648 | | Etotal =197.131 grad(E)=0.901 E(BOND)=141.525 E(ANGL)=64.816 | | E(DIHE)=37.455 E(IMPR)=13.400 E(VDW )=25.263 E(ELEC)=59.864 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=10.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2302.916 E(kin)=8937.225 temperature=503.151 | | Etotal =-11240.141 grad(E)=39.245 E(BOND)=3445.938 E(ANGL)=2460.560 | | E(DIHE)=2913.161 E(IMPR)=235.472 E(VDW )=650.053 E(ELEC)=-21083.514 | | E(HARM)=0.000 E(CDIH)=17.439 E(NCS )=0.000 E(NOE )=120.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2265.513 E(kin)=8885.703 temperature=500.251 | | Etotal =-11151.217 grad(E)=39.342 E(BOND)=3407.982 E(ANGL)=2511.625 | | E(DIHE)=2916.936 E(IMPR)=233.582 E(VDW )=608.787 E(ELEC)=-20949.911 | | E(HARM)=0.000 E(CDIH)=19.474 E(NCS )=0.000 E(NOE )=100.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.146 E(kin)=74.324 temperature=4.184 | | Etotal =76.434 grad(E)=0.300 E(BOND)=72.433 E(ANGL)=35.135 | | E(DIHE)=15.904 E(IMPR)=9.124 E(VDW )=22.340 E(ELEC)=52.929 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=12.154 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2169.120 E(kin)=8931.329 temperature=502.819 | | Etotal =-11100.449 grad(E)=39.592 E(BOND)=3453.837 E(ANGL)=2513.238 | | E(DIHE)=2924.181 E(IMPR)=229.308 E(VDW )=600.198 E(ELEC)=-20942.178 | | E(HARM)=0.000 E(CDIH)=21.073 E(NCS )=0.000 E(NOE )=99.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=260.312 E(kin)=184.883 temperature=10.409 | | Etotal =177.384 grad(E)=0.807 E(BOND)=130.516 E(ANGL)=58.825 | | E(DIHE)=33.658 E(IMPR)=12.711 E(VDW )=25.060 E(ELEC)=58.379 | | E(HARM)=0.000 E(CDIH)=5.386 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : -0.08614 -0.01613 -0.00675 ang. mom. [amu A/ps] :-151891.57513 187749.95826 295680.52715 kin. ener. [Kcal/mol] : 2.75107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2687.791 E(kin)=8463.291 temperature=476.469 | | Etotal =-11151.082 grad(E)=38.598 E(BOND)=3377.522 E(ANGL)=2523.846 | | E(DIHE)=2913.161 E(IMPR)=329.661 E(VDW )=650.053 E(ELEC)=-21083.514 | | E(HARM)=0.000 E(CDIH)=17.439 E(NCS )=0.000 E(NOE )=120.750 | | 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 763074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3171.110 E(kin)=8447.993 temperature=475.608 | | Etotal =-11619.104 grad(E)=36.409 E(BOND)=3017.212 E(ANGL)=2385.021 | | E(DIHE)=2894.876 E(IMPR)=266.834 E(VDW )=517.103 E(ELEC)=-20823.311 | | E(HARM)=0.000 E(CDIH)=20.575 E(NCS )=0.000 E(NOE )=102.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3101.736 E(kin)=8492.054 temperature=478.089 | | Etotal =-11593.790 grad(E)=36.603 E(BOND)=3005.085 E(ANGL)=2379.557 | | E(DIHE)=2898.409 E(IMPR)=278.906 E(VDW )=586.069 E(ELEC)=-20861.224 | | E(HARM)=0.000 E(CDIH)=16.069 E(NCS )=0.000 E(NOE )=103.339 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.255 E(kin)=102.338 temperature=5.761 | | Etotal =68.111 grad(E)=0.363 E(BOND)=73.086 E(ANGL)=35.141 | | E(DIHE)=7.792 E(IMPR)=16.601 E(VDW )=36.871 E(ELEC)=82.222 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=11.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3194.043 E(kin)=8390.085 temperature=472.348 | | Etotal =-11584.128 grad(E)=36.341 E(BOND)=3040.089 E(ANGL)=2345.353 | | E(DIHE)=2889.355 E(IMPR)=230.549 E(VDW )=628.134 E(ELEC)=-20828.378 | | E(HARM)=0.000 E(CDIH)=28.343 E(NCS )=0.000 E(NOE )=82.427 | | 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)=-3189.383 E(kin)=8437.688 temperature=475.028 | | Etotal =-11627.071 grad(E)=36.432 E(BOND)=2989.188 E(ANGL)=2368.029 | | E(DIHE)=2897.217 E(IMPR)=247.663 E(VDW )=521.728 E(ELEC)=-20766.386 | | E(HARM)=0.000 E(CDIH)=20.048 E(NCS )=0.000 E(NOE )=95.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.788 E(kin)=43.976 temperature=2.476 | | Etotal =46.449 grad(E)=0.177 E(BOND)=63.065 E(ANGL)=34.542 | | E(DIHE)=6.483 E(IMPR)=10.478 E(VDW )=37.437 E(ELEC)=43.322 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=6.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3145.559 E(kin)=8464.871 temperature=476.558 | | Etotal =-11610.430 grad(E)=36.517 E(BOND)=2997.137 E(ANGL)=2373.793 | | E(DIHE)=2897.813 E(IMPR)=263.284 E(VDW )=553.898 E(ELEC)=-20813.805 | | E(HARM)=0.000 E(CDIH)=18.059 E(NCS )=0.000 E(NOE )=99.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.422 E(kin)=83.321 temperature=4.691 | | Etotal =60.623 grad(E)=0.298 E(BOND)=68.721 E(ANGL)=35.317 | | E(DIHE)=7.192 E(IMPR)=20.898 E(VDW )=49.148 E(ELEC)=81.039 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=10.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3239.188 E(kin)=8425.646 temperature=474.350 | | Etotal =-11664.834 grad(E)=36.406 E(BOND)=3016.285 E(ANGL)=2303.863 | | E(DIHE)=2917.819 E(IMPR)=253.949 E(VDW )=624.343 E(ELEC)=-20899.267 | | E(HARM)=0.000 E(CDIH)=24.304 E(NCS )=0.000 E(NOE )=93.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3172.019 E(kin)=8444.565 temperature=475.415 | | Etotal =-11616.584 grad(E)=36.429 E(BOND)=2987.554 E(ANGL)=2370.562 | | E(DIHE)=2900.595 E(IMPR)=257.039 E(VDW )=613.484 E(ELEC)=-20858.336 | | E(HARM)=0.000 E(CDIH)=21.085 E(NCS )=0.000 E(NOE )=91.433 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.612 E(kin)=51.997 temperature=2.927 | | Etotal =63.315 grad(E)=0.231 E(BOND)=58.518 E(ANGL)=45.177 | | E(DIHE)=10.921 E(IMPR)=8.975 E(VDW )=17.793 E(ELEC)=44.990 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=8.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3154.379 E(kin)=8458.102 temperature=476.177 | | Etotal =-11612.482 grad(E)=36.488 E(BOND)=2993.943 E(ANGL)=2372.716 | | E(DIHE)=2898.740 E(IMPR)=261.203 E(VDW )=573.760 E(ELEC)=-20828.649 | | E(HARM)=0.000 E(CDIH)=19.067 E(NCS )=0.000 E(NOE )=96.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=80.614 E(kin)=74.974 temperature=4.221 | | Etotal =61.602 grad(E)=0.281 E(BOND)=65.652 E(ANGL)=38.912 | | E(DIHE)=8.716 E(IMPR)=18.074 E(VDW )=50.048 E(ELEC)=74.118 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=10.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3128.181 E(kin)=8377.304 temperature=471.628 | | Etotal =-11505.485 grad(E)=36.474 E(BOND)=3063.464 E(ANGL)=2406.771 | | E(DIHE)=2914.087 E(IMPR)=274.561 E(VDW )=665.572 E(ELEC)=-20942.870 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=101.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3169.899 E(kin)=8422.136 temperature=474.152 | | Etotal =-11592.036 grad(E)=36.348 E(BOND)=2979.662 E(ANGL)=2377.299 | | E(DIHE)=2910.126 E(IMPR)=265.952 E(VDW )=593.505 E(ELEC)=-20843.219 | | E(HARM)=0.000 E(CDIH)=18.945 E(NCS )=0.000 E(NOE )=105.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.403 E(kin)=49.940 temperature=2.812 | | Etotal =68.086 grad(E)=0.190 E(BOND)=48.801 E(ANGL)=49.063 | | E(DIHE)=13.492 E(IMPR)=11.345 E(VDW )=28.372 E(ELEC)=66.640 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=8.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3158.259 E(kin)=8449.111 temperature=475.671 | | Etotal =-11607.370 grad(E)=36.453 E(BOND)=2990.372 E(ANGL)=2373.862 | | E(DIHE)=2901.587 E(IMPR)=262.390 E(VDW )=578.696 E(ELEC)=-20832.291 | | E(HARM)=0.000 E(CDIH)=19.037 E(NCS )=0.000 E(NOE )=98.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=75.047 E(kin)=71.287 temperature=4.013 | | Etotal =63.902 grad(E)=0.268 E(BOND)=62.179 E(ANGL)=41.729 | | E(DIHE)=11.260 E(IMPR)=16.775 E(VDW )=46.400 E(ELEC)=72.596 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=10.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.07553 -0.00315 -0.01394 ang. mom. [amu A/ps] : 56116.22891 149109.87018-145169.70353 kin. ener. [Kcal/mol] : 2.10385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3262.547 E(kin)=8127.794 temperature=457.581 | | Etotal =-11390.341 grad(E)=36.016 E(BOND)=3006.384 E(ANGL)=2469.170 | | E(DIHE)=2914.087 E(IMPR)=384.385 E(VDW )=665.572 E(ELEC)=-20942.870 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=101.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4022.173 E(kin)=8052.984 temperature=453.370 | | Etotal =-12075.157 grad(E)=34.012 E(BOND)=2677.073 E(ANGL)=2235.342 | | E(DIHE)=2885.906 E(IMPR)=277.553 E(VDW )=614.857 E(ELEC)=-20880.839 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=103.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3841.509 E(kin)=8082.096 temperature=455.009 | | Etotal =-11923.605 grad(E)=34.522 E(BOND)=2746.109 E(ANGL)=2268.404 | | E(DIHE)=2894.991 E(IMPR)=318.794 E(VDW )=638.380 E(ELEC)=-20904.655 | | E(HARM)=0.000 E(CDIH)=15.573 E(NCS )=0.000 E(NOE )=98.798 | | 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)=204.661 E(kin)=110.625 temperature=6.228 | | Etotal =132.750 grad(E)=0.319 E(BOND)=78.869 E(ANGL)=67.817 | | E(DIHE)=7.157 E(IMPR)=22.908 E(VDW )=36.892 E(ELEC)=54.100 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=7.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4026.687 E(kin)=7959.641 temperature=448.115 | | Etotal =-11986.328 grad(E)=34.572 E(BOND)=2839.953 E(ANGL)=2204.936 | | E(DIHE)=2899.915 E(IMPR)=298.394 E(VDW )=572.937 E(ELEC)=-20915.253 | | E(HARM)=0.000 E(CDIH)=19.689 E(NCS )=0.000 E(NOE )=93.100 | | 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)=-3990.145 E(kin)=7992.679 temperature=449.975 | | Etotal =-11982.824 grad(E)=34.369 E(BOND)=2728.051 E(ANGL)=2241.353 | | E(DIHE)=2900.793 E(IMPR)=286.449 E(VDW )=561.923 E(ELEC)=-20818.391 | | E(HARM)=0.000 E(CDIH)=18.644 E(NCS )=0.000 E(NOE )=98.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.843 E(kin)=50.920 temperature=2.867 | | Etotal =54.372 grad(E)=0.141 E(BOND)=61.179 E(ANGL)=29.801 | | E(DIHE)=10.017 E(IMPR)=8.159 E(VDW )=26.840 E(ELEC)=55.425 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=8.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3915.827 E(kin)=8037.387 temperature=452.492 | | Etotal =-11953.215 grad(E)=34.445 E(BOND)=2737.080 E(ANGL)=2254.878 | | E(DIHE)=2897.892 E(IMPR)=302.622 E(VDW )=600.152 E(ELEC)=-20861.523 | | E(HARM)=0.000 E(CDIH)=17.108 E(NCS )=0.000 E(NOE )=98.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.048 E(kin)=97.027 temperature=5.462 | | Etotal =105.670 grad(E)=0.258 E(BOND)=71.155 E(ANGL)=54.098 | | E(DIHE)=9.176 E(IMPR)=23.606 E(VDW )=50.021 E(ELEC)=69.711 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=8.027 | | 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 762114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4064.275 E(kin)=7878.287 temperature=443.535 | | Etotal =-11942.562 grad(E)=34.426 E(BOND)=2813.455 E(ANGL)=2238.224 | | E(DIHE)=2885.766 E(IMPR)=289.484 E(VDW )=562.650 E(ELEC)=-20848.127 | | E(HARM)=0.000 E(CDIH)=17.916 E(NCS )=0.000 E(NOE )=98.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4093.288 E(kin)=7995.943 temperature=450.159 | | Etotal =-12089.231 grad(E)=34.242 E(BOND)=2699.614 E(ANGL)=2228.270 | | E(DIHE)=2899.290 E(IMPR)=276.841 E(VDW )=515.129 E(ELEC)=-20815.092 | | E(HARM)=0.000 E(CDIH)=17.711 E(NCS )=0.000 E(NOE )=89.006 | | 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)=27.129 E(kin)=48.867 temperature=2.751 | | Etotal =50.268 grad(E)=0.232 E(BOND)=50.477 E(ANGL)=31.952 | | E(DIHE)=6.328 E(IMPR)=7.550 E(VDW )=28.751 E(ELEC)=58.464 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=7.068 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3974.981 E(kin)=8023.573 temperature=451.714 | | Etotal =-11998.554 grad(E)=34.378 E(BOND)=2724.592 E(ANGL)=2246.009 | | E(DIHE)=2898.358 E(IMPR)=294.028 E(VDW )=571.811 E(ELEC)=-20846.046 | | E(HARM)=0.000 E(CDIH)=17.309 E(NCS )=0.000 E(NOE )=95.386 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.697 E(kin)=86.336 temperature=4.861 | | Etotal =111.345 grad(E)=0.267 E(BOND)=67.355 E(ANGL)=49.484 | | E(DIHE)=8.362 E(IMPR)=23.199 E(VDW )=59.582 E(ELEC)=69.701 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=8.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3905.340 E(kin)=8058.217 temperature=453.664 | | Etotal =-11963.556 grad(E)=33.825 E(BOND)=2765.611 E(ANGL)=2240.522 | | E(DIHE)=2872.538 E(IMPR)=301.011 E(VDW )=533.818 E(ELEC)=-20795.473 | | E(HARM)=0.000 E(CDIH)=18.839 E(NCS )=0.000 E(NOE )=99.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3956.468 E(kin)=7976.131 temperature=449.043 | | Etotal =-11932.600 grad(E)=34.278 E(BOND)=2716.977 E(ANGL)=2260.955 | | E(DIHE)=2886.381 E(IMPR)=282.225 E(VDW )=524.419 E(ELEC)=-20721.591 | | E(HARM)=0.000 E(CDIH)=17.322 E(NCS )=0.000 E(NOE )=100.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.797 E(kin)=48.351 temperature=2.722 | | Etotal =54.260 grad(E)=0.249 E(BOND)=53.429 E(ANGL)=35.214 | | E(DIHE)=8.878 E(IMPR)=11.972 E(VDW )=17.922 E(ELEC)=53.219 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=4.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3970.353 E(kin)=8011.712 temperature=451.046 | | Etotal =-11982.065 grad(E)=34.353 E(BOND)=2722.688 E(ANGL)=2249.746 | | E(DIHE)=2895.364 E(IMPR)=291.077 E(VDW )=559.963 E(ELEC)=-20814.932 | | E(HARM)=0.000 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=96.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.172 E(kin)=81.221 temperature=4.573 | | Etotal =104.163 grad(E)=0.267 E(BOND)=64.242 E(ANGL)=46.781 | | E(DIHE)=9.952 E(IMPR)=21.578 E(VDW )=56.249 E(ELEC)=85.182 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=8.373 | | 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] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : -0.02297 -0.00454 -0.02730 ang. mom. [amu A/ps] : 235887.83744-223399.74795-516147.73485 kin. ener. [Kcal/mol] : 0.46052 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4405.679 E(kin)=7426.616 temperature=418.106 | | Etotal =-11832.295 grad(E)=33.508 E(BOND)=2718.676 E(ANGL)=2298.314 | | E(DIHE)=2872.538 E(IMPR)=421.415 E(VDW )=533.818 E(ELEC)=-20795.473 | | E(HARM)=0.000 E(CDIH)=18.839 E(NCS )=0.000 E(NOE )=99.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4812.015 E(kin)=7610.440 temperature=428.455 | | Etotal =-12422.455 grad(E)=32.551 E(BOND)=2575.300 E(ANGL)=2085.956 | | E(DIHE)=2866.222 E(IMPR)=272.523 E(VDW )=485.004 E(ELEC)=-20825.941 | | E(HARM)=0.000 E(CDIH)=18.201 E(NCS )=0.000 E(NOE )=100.280 | | 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)=-4679.985 E(kin)=7602.047 temperature=427.983 | | Etotal =-12282.032 grad(E)=32.683 E(BOND)=2535.537 E(ANGL)=2127.007 | | E(DIHE)=2876.370 E(IMPR)=314.816 E(VDW )=504.864 E(ELEC)=-20754.870 | | E(HARM)=0.000 E(CDIH)=17.004 E(NCS )=0.000 E(NOE )=97.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.223 E(kin)=63.703 temperature=3.586 | | Etotal =112.894 grad(E)=0.302 E(BOND)=57.298 E(ANGL)=34.530 | | E(DIHE)=11.665 E(IMPR)=34.432 E(VDW )=25.232 E(ELEC)=43.740 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4896.119 E(kin)=7520.376 temperature=423.385 | | Etotal =-12416.495 grad(E)=32.579 E(BOND)=2576.286 E(ANGL)=2050.455 | | E(DIHE)=2905.495 E(IMPR)=304.372 E(VDW )=643.247 E(ELEC)=-21001.301 | | E(HARM)=0.000 E(CDIH)=23.860 E(NCS )=0.000 E(NOE )=81.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4864.865 E(kin)=7557.162 temperature=425.456 | | Etotal =-12422.027 grad(E)=32.510 E(BOND)=2511.509 E(ANGL)=2078.070 | | E(DIHE)=2887.342 E(IMPR)=292.738 E(VDW )=590.004 E(ELEC)=-20892.729 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=93.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.913 E(kin)=52.006 temperature=2.928 | | Etotal =54.003 grad(E)=0.203 E(BOND)=52.825 E(ANGL)=32.736 | | E(DIHE)=11.609 E(IMPR)=10.147 E(VDW )=35.170 E(ELEC)=79.062 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4772.425 E(kin)=7579.604 temperature=426.719 | | Etotal =-12352.029 grad(E)=32.596 E(BOND)=2523.523 E(ANGL)=2102.538 | | E(DIHE)=2881.856 E(IMPR)=303.777 E(VDW )=547.434 E(ELEC)=-20823.799 | | E(HARM)=0.000 E(CDIH)=17.343 E(NCS )=0.000 E(NOE )=95.298 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.952 E(kin)=62.330 temperature=3.509 | | Etotal =112.829 grad(E)=0.271 E(BOND)=56.401 E(ANGL)=41.602 | | E(DIHE)=12.865 E(IMPR)=27.679 E(VDW )=52.431 E(ELEC)=93.985 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4835.897 E(kin)=7651.522 temperature=430.768 | | Etotal =-12487.419 grad(E)=32.151 E(BOND)=2464.537 E(ANGL)=2025.241 | | E(DIHE)=2898.947 E(IMPR)=313.903 E(VDW )=688.395 E(ELEC)=-20984.162 | | E(HARM)=0.000 E(CDIH)=11.158 E(NCS )=0.000 E(NOE )=94.561 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4899.470 E(kin)=7543.837 temperature=424.706 | | Etotal =-12443.307 grad(E)=32.446 E(BOND)=2503.808 E(ANGL)=2083.597 | | E(DIHE)=2907.006 E(IMPR)=303.671 E(VDW )=634.275 E(ELEC)=-20981.169 | | E(HARM)=0.000 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=92.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.270 E(kin)=51.962 temperature=2.925 | | Etotal =53.942 grad(E)=0.147 E(BOND)=50.210 E(ANGL)=34.344 | | E(DIHE)=9.675 E(IMPR)=10.858 E(VDW )=36.009 E(ELEC)=47.212 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=7.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4814.773 E(kin)=7567.682 temperature=426.048 | | Etotal =-12382.455 grad(E)=32.546 E(BOND)=2516.951 E(ANGL)=2096.225 | | E(DIHE)=2890.239 E(IMPR)=303.742 E(VDW )=576.381 E(ELEC)=-20876.256 | | E(HARM)=0.000 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=94.297 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.478 E(kin)=61.435 temperature=3.459 | | Etotal =106.340 grad(E)=0.247 E(BOND)=55.204 E(ANGL)=40.332 | | E(DIHE)=16.796 E(IMPR)=23.453 E(VDW )=62.775 E(ELEC)=110.160 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=6.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4877.131 E(kin)=7562.006 temperature=425.729 | | Etotal =-12439.136 grad(E)=32.531 E(BOND)=2502.100 E(ANGL)=2089.232 | | E(DIHE)=2890.208 E(IMPR)=283.150 E(VDW )=565.102 E(ELEC)=-20868.577 | | E(HARM)=0.000 E(CDIH)=14.873 E(NCS )=0.000 E(NOE )=84.775 | | 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)=-4852.816 E(kin)=7553.795 temperature=425.266 | | Etotal =-12406.611 grad(E)=32.493 E(BOND)=2513.626 E(ANGL)=2088.553 | | E(DIHE)=2900.946 E(IMPR)=303.085 E(VDW )=629.424 E(ELEC)=-20951.310 | | E(HARM)=0.000 E(CDIH)=15.371 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)=13.649 E(kin)=39.872 temperature=2.245 | | Etotal =41.057 grad(E)=0.186 E(BOND)=43.176 E(ANGL)=31.249 | | E(DIHE)=9.573 E(IMPR)=8.634 E(VDW )=48.210 E(ELEC)=45.004 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=6.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4824.284 E(kin)=7564.210 temperature=425.853 | | Etotal =-12388.494 grad(E)=32.533 E(BOND)=2516.120 E(ANGL)=2094.307 | | E(DIHE)=2892.916 E(IMPR)=303.578 E(VDW )=589.642 E(ELEC)=-20895.019 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=94.147 | | 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)=109.266 E(kin)=57.134 temperature=3.217 | | Etotal =94.932 grad(E)=0.235 E(BOND)=52.476 E(ANGL)=38.408 | | E(DIHE)=16.000 E(IMPR)=20.767 E(VDW )=63.751 E(ELEC)=103.266 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=6.443 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.03663 0.02419 0.01862 ang. mom. [amu A/ps] :-105588.80753 225179.10038-142685.77387 kin. ener. [Kcal/mol] : 0.80953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5244.567 E(kin)=7067.680 temperature=397.899 | | Etotal =-12312.248 grad(E)=32.308 E(BOND)=2460.399 E(ANGL)=2144.562 | | E(DIHE)=2890.208 E(IMPR)=396.410 E(VDW )=565.102 E(ELEC)=-20868.577 | | E(HARM)=0.000 E(CDIH)=14.873 E(NCS )=0.000 E(NOE )=84.775 | | 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 767393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5751.859 E(kin)=7176.090 temperature=404.002 | | Etotal =-12927.948 grad(E)=31.572 E(BOND)=2437.428 E(ANGL)=1976.466 | | E(DIHE)=2895.027 E(IMPR)=312.635 E(VDW )=499.391 E(ELEC)=-21152.096 | | E(HARM)=0.000 E(CDIH)=15.169 E(NCS )=0.000 E(NOE )=88.032 | | 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)=-5507.037 E(kin)=7169.431 temperature=403.627 | | Etotal =-12676.469 grad(E)=31.809 E(BOND)=2444.610 E(ANGL)=2005.482 | | E(DIHE)=2899.135 E(IMPR)=331.794 E(VDW )=553.234 E(ELEC)=-21018.525 | | E(HARM)=0.000 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=92.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.480 E(kin)=52.396 temperature=2.950 | | Etotal =142.267 grad(E)=0.258 E(BOND)=43.168 E(ANGL)=42.973 | | E(DIHE)=5.524 E(IMPR)=17.744 E(VDW )=23.170 E(ELEC)=91.520 | | E(HARM)=0.000 E(CDIH)=4.108 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 | ------------------------------------------------------------------------------- NBONDS: found 767092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5844.117 E(kin)=7112.970 temperature=400.449 | | Etotal =-12957.087 grad(E)=31.480 E(BOND)=2436.352 E(ANGL)=1959.783 | | E(DIHE)=2892.938 E(IMPR)=313.212 E(VDW )=634.891 E(ELEC)=-21291.474 | | E(HARM)=0.000 E(CDIH)=17.633 E(NCS )=0.000 E(NOE )=79.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5829.624 E(kin)=7114.504 temperature=400.535 | | Etotal =-12944.129 grad(E)=31.495 E(BOND)=2407.770 E(ANGL)=1950.576 | | E(DIHE)=2895.427 E(IMPR)=309.741 E(VDW )=603.136 E(ELEC)=-21217.717 | | E(HARM)=0.000 E(CDIH)=14.081 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 50 steps ----------------------- | E(kin)+E(total)=28.145 E(kin)=47.207 temperature=2.658 | | Etotal =45.973 grad(E)=0.205 E(BOND)=26.138 E(ANGL)=35.075 | | E(DIHE)=8.170 E(IMPR)=9.573 E(VDW )=62.928 E(ELEC)=68.089 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=6.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5668.331 E(kin)=7141.968 temperature=402.081 | | Etotal =-12810.299 grad(E)=31.652 E(BOND)=2426.190 E(ANGL)=1978.029 | | E(DIHE)=2897.281 E(IMPR)=320.767 E(VDW )=578.185 E(ELEC)=-21118.121 | | E(HARM)=0.000 E(CDIH)=14.770 E(NCS )=0.000 E(NOE )=92.601 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.102 E(kin)=56.931 temperature=3.205 | | Etotal =170.550 grad(E)=0.281 E(BOND)=40.158 E(ANGL)=47.876 | | E(DIHE)=7.216 E(IMPR)=18.023 E(VDW )=53.581 E(ELEC)=128.161 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5927.834 E(kin)=7114.040 temperature=400.509 | | Etotal =-13041.874 grad(E)=31.121 E(BOND)=2446.128 E(ANGL)=1945.405 | | E(DIHE)=2875.860 E(IMPR)=327.043 E(VDW )=775.685 E(ELEC)=-21528.778 | | E(HARM)=0.000 E(CDIH)=15.329 E(NCS )=0.000 E(NOE )=101.453 | | 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)=-5935.550 E(kin)=7114.583 temperature=400.539 | | Etotal =-13050.134 grad(E)=31.386 E(BOND)=2403.249 E(ANGL)=1944.351 | | E(DIHE)=2874.679 E(IMPR)=308.503 E(VDW )=648.027 E(ELEC)=-21344.166 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=97.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.835 E(kin)=42.743 temperature=2.406 | | Etotal =39.333 grad(E)=0.246 E(BOND)=28.572 E(ANGL)=25.725 | | E(DIHE)=9.894 E(IMPR)=12.458 E(VDW )=93.555 E(ELEC)=89.608 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=10.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5757.404 E(kin)=7132.840 temperature=401.567 | | Etotal =-12890.244 grad(E)=31.563 E(BOND)=2418.543 E(ANGL)=1966.803 | | E(DIHE)=2889.747 E(IMPR)=316.679 E(VDW )=601.465 E(ELEC)=-21193.469 | | E(HARM)=0.000 E(CDIH)=15.799 E(NCS )=0.000 E(NOE )=94.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.693 E(kin)=54.189 temperature=3.051 | | Etotal =180.803 grad(E)=0.298 E(BOND)=38.264 E(ANGL)=44.730 | | E(DIHE)=13.448 E(IMPR)=17.370 E(VDW )=76.912 E(ELEC)=158.055 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=7.814 | | 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 767614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6020.177 E(kin)=7138.620 temperature=401.893 | | Etotal =-13158.797 grad(E)=30.949 E(BOND)=2357.412 E(ANGL)=1966.839 | | E(DIHE)=2871.868 E(IMPR)=296.725 E(VDW )=680.839 E(ELEC)=-21448.703 | | E(HARM)=0.000 E(CDIH)=20.529 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5932.742 E(kin)=7117.589 temperature=400.709 | | Etotal =-13050.331 grad(E)=31.357 E(BOND)=2400.726 E(ANGL)=1968.445 | | E(DIHE)=2865.858 E(IMPR)=305.268 E(VDW )=733.159 E(ELEC)=-21437.551 | | E(HARM)=0.000 E(CDIH)=14.658 E(NCS )=0.000 E(NOE )=99.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.841 E(kin)=36.522 temperature=2.056 | | Etotal =54.392 grad(E)=0.244 E(BOND)=36.797 E(ANGL)=29.110 | | E(DIHE)=8.116 E(IMPR)=13.597 E(VDW )=26.087 E(ELEC)=38.366 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=7.577 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5801.239 E(kin)=7129.027 temperature=401.353 | | Etotal =-12930.266 grad(E)=31.512 E(BOND)=2414.089 E(ANGL)=1967.214 | | E(DIHE)=2883.775 E(IMPR)=313.826 E(VDW )=634.389 E(ELEC)=-21254.490 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=95.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.175 E(kin)=50.788 temperature=2.859 | | Etotal =173.384 grad(E)=0.299 E(BOND)=38.680 E(ANGL)=41.387 | | E(DIHE)=16.097 E(IMPR)=17.231 E(VDW )=88.648 E(ELEC)=173.996 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=8.042 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.02899 0.01859 0.00158 ang. mom. [amu A/ps] :-114310.20630 36838.47106 -77985.02587 kin. ener. [Kcal/mol] : 0.42308 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6559.300 E(kin)=6467.203 temperature=364.093 | | Etotal =-13026.503 grad(E)=30.792 E(BOND)=2317.910 E(ANGL)=2019.944 | | E(DIHE)=2871.868 E(IMPR)=415.416 E(VDW )=680.839 E(ELEC)=-21448.703 | | E(HARM)=0.000 E(CDIH)=20.529 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 | ------------------------------------------------------------------------------- NBONDS: found 767926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6883.645 E(kin)=6655.940 temperature=374.718 | | Etotal =-13539.584 grad(E)=30.302 E(BOND)=2282.280 E(ANGL)=1857.387 | | E(DIHE)=2851.479 E(IMPR)=325.558 E(VDW )=727.758 E(ELEC)=-21700.244 | | E(HARM)=0.000 E(CDIH)=21.639 E(NCS )=0.000 E(NOE )=94.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6738.522 E(kin)=6704.380 temperature=377.446 | | Etotal =-13442.902 grad(E)=30.307 E(BOND)=2286.332 E(ANGL)=1871.755 | | E(DIHE)=2860.403 E(IMPR)=338.004 E(VDW )=707.484 E(ELEC)=-21621.857 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=98.960 | | 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)=130.703 E(kin)=47.385 temperature=2.668 | | Etotal =125.084 grad(E)=0.211 E(BOND)=25.951 E(ANGL)=45.454 | | E(DIHE)=13.861 E(IMPR)=16.889 E(VDW )=26.769 E(ELEC)=82.148 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=7.707 | | 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 768541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7029.287 E(kin)=6661.380 temperature=375.025 | | Etotal =-13690.668 grad(E)=30.094 E(BOND)=2270.987 E(ANGL)=1830.007 | | E(DIHE)=2872.944 E(IMPR)=290.778 E(VDW )=734.015 E(ELEC)=-21785.421 | | E(HARM)=0.000 E(CDIH)=14.355 E(NCS )=0.000 E(NOE )=81.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6948.850 E(kin)=6678.544 temperature=375.991 | | Etotal =-13627.393 grad(E)=30.134 E(BOND)=2265.798 E(ANGL)=1814.121 | | E(DIHE)=2861.078 E(IMPR)=308.044 E(VDW )=737.407 E(ELEC)=-21722.682 | | E(HARM)=0.000 E(CDIH)=16.236 E(NCS )=0.000 E(NOE )=92.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.906 E(kin)=26.267 temperature=1.479 | | Etotal =60.184 grad(E)=0.131 E(BOND)=22.491 E(ANGL)=25.593 | | E(DIHE)=7.713 E(IMPR)=9.531 E(VDW )=11.844 E(ELEC)=39.561 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=7.289 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6843.686 E(kin)=6691.462 temperature=376.718 | | Etotal =-13535.148 grad(E)=30.221 E(BOND)=2276.065 E(ANGL)=1842.938 | | E(DIHE)=2860.740 E(IMPR)=323.024 E(VDW )=722.445 E(ELEC)=-21672.270 | | E(HARM)=0.000 E(CDIH)=16.126 E(NCS )=0.000 E(NOE )=95.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.916 E(kin)=40.429 temperature=2.276 | | Etotal =134.697 grad(E)=0.196 E(BOND)=26.364 E(ANGL)=46.808 | | E(DIHE)=11.222 E(IMPR)=20.309 E(VDW )=25.540 E(ELEC)=81.842 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=8.146 | | 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 769330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7028.853 E(kin)=6622.508 temperature=372.836 | | Etotal =-13651.361 grad(E)=30.181 E(BOND)=2262.747 E(ANGL)=1815.395 | | E(DIHE)=2866.361 E(IMPR)=349.234 E(VDW )=651.787 E(ELEC)=-21712.604 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=98.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7029.898 E(kin)=6660.397 temperature=374.969 | | Etotal =-13690.295 grad(E)=30.047 E(BOND)=2251.307 E(ANGL)=1821.605 | | E(DIHE)=2878.992 E(IMPR)=322.263 E(VDW )=634.500 E(ELEC)=-21708.918 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=94.931 | | 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)=15.293 E(kin)=29.566 temperature=1.665 | | Etotal =31.758 grad(E)=0.169 E(BOND)=29.718 E(ANGL)=22.865 | | E(DIHE)=9.098 E(IMPR)=13.265 E(VDW )=29.518 E(ELEC)=39.249 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=6.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6905.757 E(kin)=6681.107 temperature=376.135 | | Etotal =-13586.863 grad(E)=30.163 E(BOND)=2267.812 E(ANGL)=1835.827 | | E(DIHE)=2866.824 E(IMPR)=322.771 E(VDW )=693.130 E(ELEC)=-21684.486 | | E(HARM)=0.000 E(CDIH)=15.759 E(NCS )=0.000 E(NOE )=95.499 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.594 E(kin)=39.944 temperature=2.249 | | Etotal =133.345 grad(E)=0.204 E(BOND)=29.899 E(ANGL)=41.666 | | E(DIHE)=13.623 E(IMPR)=18.269 E(VDW )=49.437 E(ELEC)=72.646 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=7.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6948.825 E(kin)=6697.694 temperature=377.069 | | Etotal =-13646.519 grad(E)=30.241 E(BOND)=2294.303 E(ANGL)=1839.063 | | E(DIHE)=2879.254 E(IMPR)=319.415 E(VDW )=668.396 E(ELEC)=-21753.895 | | E(HARM)=0.000 E(CDIH)=16.721 E(NCS )=0.000 E(NOE )=90.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6984.754 E(kin)=6652.842 temperature=374.544 | | Etotal =-13637.596 grad(E)=30.093 E(BOND)=2258.836 E(ANGL)=1819.200 | | E(DIHE)=2882.136 E(IMPR)=319.176 E(VDW )=698.973 E(ELEC)=-21720.943 | | E(HARM)=0.000 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=90.660 | | 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)=47.646 E(kin)=37.593 temperature=2.116 | | Etotal =56.864 grad(E)=0.154 E(BOND)=31.606 E(ANGL)=25.436 | | E(DIHE)=9.289 E(IMPR)=12.066 E(VDW )=40.198 E(ELEC)=60.922 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=9.446 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6925.506 E(kin)=6674.041 temperature=375.738 | | Etotal =-13599.547 grad(E)=30.145 E(BOND)=2265.568 E(ANGL)=1831.670 | | E(DIHE)=2870.652 E(IMPR)=321.872 E(VDW )=694.591 E(ELEC)=-21693.600 | | E(HARM)=0.000 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=94.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.445 E(kin)=41.228 temperature=2.321 | | Etotal =120.940 grad(E)=0.195 E(BOND)=30.583 E(ANGL)=38.931 | | E(DIHE)=14.308 E(IMPR)=17.004 E(VDW )=47.365 E(ELEC)=71.660 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=8.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.01138 0.00590 0.02193 ang. mom. [amu A/ps] : 114122.08925 -52466.48518 54062.85621 kin. ener. [Kcal/mol] : 0.22980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7310.594 E(kin)=6195.390 temperature=348.790 | | Etotal =-13505.984 grad(E)=30.171 E(BOND)=2256.477 E(ANGL)=1889.659 | | E(DIHE)=2879.254 E(IMPR)=447.181 E(VDW )=668.396 E(ELEC)=-21753.895 | | E(HARM)=0.000 E(CDIH)=16.721 E(NCS )=0.000 E(NOE )=90.224 | | 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 770026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7873.442 E(kin)=6229.127 temperature=350.690 | | Etotal =-14102.570 grad(E)=28.977 E(BOND)=2139.071 E(ANGL)=1722.861 | | E(DIHE)=2904.458 E(IMPR)=302.690 E(VDW )=597.193 E(ELEC)=-21882.284 | | E(HARM)=0.000 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=100.671 | | 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)=-7625.923 E(kin)=6285.663 temperature=353.873 | | Etotal =-13911.586 grad(E)=29.319 E(BOND)=2155.816 E(ANGL)=1768.541 | | E(DIHE)=2893.126 E(IMPR)=340.650 E(VDW )=594.208 E(ELEC)=-21767.097 | | E(HARM)=0.000 E(CDIH)=11.780 E(NCS )=0.000 E(NOE )=91.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.040 E(kin)=49.671 temperature=2.796 | | Etotal =171.194 grad(E)=0.357 E(BOND)=42.924 E(ANGL)=45.507 | | E(DIHE)=9.347 E(IMPR)=29.965 E(VDW )=28.276 E(ELEC)=60.657 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=7.101 | | 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 770565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7951.501 E(kin)=6247.532 temperature=351.726 | | Etotal =-14199.033 grad(E)=28.818 E(BOND)=2126.485 E(ANGL)=1719.370 | | E(DIHE)=2875.055 E(IMPR)=293.804 E(VDW )=762.961 E(ELEC)=-22089.120 | | E(HARM)=0.000 E(CDIH)=16.206 E(NCS )=0.000 E(NOE )=96.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7898.409 E(kin)=6226.743 temperature=350.555 | | Etotal =-14125.152 grad(E)=29.019 E(BOND)=2129.126 E(ANGL)=1721.742 | | E(DIHE)=2888.456 E(IMPR)=306.610 E(VDW )=727.308 E(ELEC)=-22011.215 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=99.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.680 E(kin)=35.744 temperature=2.012 | | Etotal =48.656 grad(E)=0.215 E(BOND)=32.365 E(ANGL)=24.185 | | E(DIHE)=7.494 E(IMPR)=13.721 E(VDW )=66.326 E(ELEC)=82.825 | | E(HARM)=0.000 E(CDIH)=2.695 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7762.166 E(kin)=6256.203 temperature=352.214 | | Etotal =-14018.369 grad(E)=29.169 E(BOND)=2142.471 E(ANGL)=1745.141 | | E(DIHE)=2890.791 E(IMPR)=323.630 E(VDW )=660.758 E(ELEC)=-21889.156 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=95.336 | | 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 100 steps ----------------------- | E(kin)+E(total)=188.123 E(kin)=52.348 temperature=2.947 | | Etotal =165.046 grad(E)=0.331 E(BOND)=40.288 E(ANGL)=43.307 | | E(DIHE)=8.787 E(IMPR)=28.858 E(VDW )=83.834 E(ELEC)=142.014 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=7.852 | | 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 772539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7957.755 E(kin)=6251.641 temperature=351.957 | | Etotal =-14209.396 grad(E)=28.873 E(BOND)=2114.192 E(ANGL)=1678.673 | | E(DIHE)=2872.331 E(IMPR)=327.647 E(VDW )=828.269 E(ELEC)=-22142.021 | | E(HARM)=0.000 E(CDIH)=15.146 E(NCS )=0.000 E(NOE )=96.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7932.046 E(kin)=6218.067 temperature=350.067 | | Etotal =-14150.113 grad(E)=28.997 E(BOND)=2132.822 E(ANGL)=1705.961 | | E(DIHE)=2874.589 E(IMPR)=307.290 E(VDW )=794.360 E(ELEC)=-22070.969 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=92.041 | | 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)=31.181 E(kin)=52.936 temperature=2.980 | | Etotal =58.224 grad(E)=0.256 E(BOND)=40.096 E(ANGL)=23.702 | | E(DIHE)=4.783 E(IMPR)=15.301 E(VDW )=31.051 E(ELEC)=53.849 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7818.792 E(kin)=6243.491 temperature=351.498 | | Etotal =-14062.284 grad(E)=29.111 E(BOND)=2139.255 E(ANGL)=1732.081 | | E(DIHE)=2885.390 E(IMPR)=318.184 E(VDW )=705.292 E(ELEC)=-21949.760 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=94.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.157 E(kin)=55.535 temperature=3.127 | | Etotal =152.141 grad(E)=0.318 E(BOND)=40.480 E(ANGL)=42.175 | | E(DIHE)=10.837 E(IMPR)=26.316 E(VDW )=94.728 E(ELEC)=147.505 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=6.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8041.064 E(kin)=6215.771 temperature=349.938 | | Etotal =-14256.835 grad(E)=28.731 E(BOND)=2106.849 E(ANGL)=1711.471 | | E(DIHE)=2887.550 E(IMPR)=299.478 E(VDW )=810.548 E(ELEC)=-22172.142 | | E(HARM)=0.000 E(CDIH)=14.302 E(NCS )=0.000 E(NOE )=85.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7987.160 E(kin)=6226.225 temperature=350.526 | | Etotal =-14213.385 grad(E)=28.908 E(BOND)=2130.750 E(ANGL)=1705.294 | | E(DIHE)=2885.008 E(IMPR)=312.070 E(VDW )=839.225 E(ELEC)=-22192.845 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=93.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.618 E(kin)=34.408 temperature=1.937 | | Etotal =54.126 grad(E)=0.159 E(BOND)=35.215 E(ANGL)=26.133 | | E(DIHE)=6.088 E(IMPR)=8.565 E(VDW )=35.106 E(ELEC)=57.438 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=3.514 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7860.884 E(kin)=6239.175 temperature=351.255 | | Etotal =-14100.059 grad(E)=29.060 E(BOND)=2137.129 E(ANGL)=1725.385 | | E(DIHE)=2885.295 E(IMPR)=316.655 E(VDW )=738.775 E(ELEC)=-22010.532 | | E(HARM)=0.000 E(CDIH)=13.286 E(NCS )=0.000 E(NOE )=93.948 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.808 E(kin)=51.623 temperature=2.906 | | Etotal =149.578 grad(E)=0.300 E(BOND)=39.403 E(ANGL)=40.488 | | E(DIHE)=9.868 E(IMPR)=23.340 E(VDW )=101.988 E(ELEC)=167.995 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=6.275 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00229 -0.01363 -0.02313 ang. mom. [amu A/ps] : 2118.99123 90321.21324 -18699.42342 kin. ener. [Kcal/mol] : 0.25861 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8382.053 E(kin)=5742.777 temperature=323.309 | | Etotal =-14124.830 grad(E)=28.737 E(BOND)=2072.835 E(ANGL)=1757.698 | | E(DIHE)=2887.550 E(IMPR)=419.269 E(VDW )=810.548 E(ELEC)=-22172.142 | | E(HARM)=0.000 E(CDIH)=14.302 E(NCS )=0.000 E(NOE )=85.110 | | 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 775833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8856.824 E(kin)=5789.888 temperature=325.961 | | Etotal =-14646.712 grad(E)=28.114 E(BOND)=2056.644 E(ANGL)=1553.919 | | E(DIHE)=2865.445 E(IMPR)=321.103 E(VDW )=910.260 E(ELEC)=-22453.187 | | E(HARM)=0.000 E(CDIH)=16.013 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8677.775 E(kin)=5832.656 temperature=328.369 | | Etotal =-14510.431 grad(E)=27.988 E(BOND)=2061.216 E(ANGL)=1602.341 | | E(DIHE)=2879.267 E(IMPR)=326.928 E(VDW )=838.281 E(ELEC)=-22321.046 | | E(HARM)=0.000 E(CDIH)=13.893 E(NCS )=0.000 E(NOE )=88.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.445 E(kin)=47.966 temperature=2.700 | | Etotal =133.604 grad(E)=0.334 E(BOND)=37.462 E(ANGL)=43.157 | | E(DIHE)=7.140 E(IMPR)=27.178 E(VDW )=26.230 E(ELEC)=67.145 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8987.675 E(kin)=5742.404 temperature=323.288 | | Etotal =-14730.079 grad(E)=27.762 E(BOND)=2040.757 E(ANGL)=1565.852 | | E(DIHE)=2882.297 E(IMPR)=314.337 E(VDW )=915.023 E(ELEC)=-22553.734 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=94.747 | | 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)=-8950.760 E(kin)=5786.480 temperature=325.769 | | Etotal =-14737.241 grad(E)=27.758 E(BOND)=2048.189 E(ANGL)=1557.049 | | E(DIHE)=2881.290 E(IMPR)=309.086 E(VDW )=949.245 E(ELEC)=-22593.129 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=95.426 | | 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)=37.524 E(kin)=40.189 temperature=2.263 | | Etotal =46.293 grad(E)=0.264 E(BOND)=30.447 E(ANGL)=25.257 | | E(DIHE)=9.250 E(IMPR)=14.781 E(VDW )=30.997 E(ELEC)=50.812 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=5.531 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8814.268 E(kin)=5809.568 temperature=327.069 | | Etotal =-14623.836 grad(E)=27.873 E(BOND)=2054.702 E(ANGL)=1579.695 | | E(DIHE)=2880.278 E(IMPR)=318.007 E(VDW )=893.763 E(ELEC)=-22457.087 | | E(HARM)=0.000 E(CDIH)=14.748 E(NCS )=0.000 E(NOE )=92.057 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.505 E(kin)=49.910 temperature=2.810 | | Etotal =151.186 grad(E)=0.323 E(BOND)=34.751 E(ANGL)=41.989 | | E(DIHE)=8.324 E(IMPR)=23.625 E(VDW )=62.471 E(ELEC)=148.500 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9070.929 E(kin)=5810.778 temperature=327.137 | | Etotal =-14881.707 grad(E)=27.483 E(BOND)=2012.303 E(ANGL)=1483.334 | | E(DIHE)=2919.361 E(IMPR)=307.574 E(VDW )=764.790 E(ELEC)=-22483.451 | | E(HARM)=0.000 E(CDIH)=19.573 E(NCS )=0.000 E(NOE )=94.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9039.140 E(kin)=5785.160 temperature=325.695 | | Etotal =-14824.300 grad(E)=27.607 E(BOND)=2029.732 E(ANGL)=1542.638 | | E(DIHE)=2895.954 E(IMPR)=301.101 E(VDW )=875.362 E(ELEC)=-22573.558 | | E(HARM)=0.000 E(CDIH)=12.894 E(NCS )=0.000 E(NOE )=91.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.481 E(kin)=34.321 temperature=1.932 | | Etotal =48.900 grad(E)=0.233 E(BOND)=29.293 E(ANGL)=26.505 | | E(DIHE)=10.420 E(IMPR)=10.044 E(VDW )=50.141 E(ELEC)=43.596 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8889.225 E(kin)=5801.432 temperature=326.611 | | Etotal =-14690.657 grad(E)=27.784 E(BOND)=2046.379 E(ANGL)=1567.343 | | E(DIHE)=2885.504 E(IMPR)=312.372 E(VDW )=887.629 E(ELEC)=-22495.911 | | E(HARM)=0.000 E(CDIH)=14.130 E(NCS )=0.000 E(NOE )=91.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.698 E(kin)=46.752 temperature=2.632 | | Etotal =158.004 grad(E)=0.321 E(BOND)=35.067 E(ANGL)=41.409 | | E(DIHE)=11.704 E(IMPR)=21.662 E(VDW )=59.288 E(ELEC)=135.461 | | E(HARM)=0.000 E(CDIH)=4.145 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 779185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9102.095 E(kin)=5771.869 temperature=324.947 | | Etotal =-14873.964 grad(E)=27.536 E(BOND)=2099.189 E(ANGL)=1540.727 | | E(DIHE)=2869.164 E(IMPR)=303.544 E(VDW )=923.260 E(ELEC)=-22724.820 | | E(HARM)=0.000 E(CDIH)=16.989 E(NCS )=0.000 E(NOE )=97.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9070.975 E(kin)=5775.659 temperature=325.160 | | Etotal =-14846.634 grad(E)=27.559 E(BOND)=2035.992 E(ANGL)=1550.236 | | E(DIHE)=2898.330 E(IMPR)=303.316 E(VDW )=872.416 E(ELEC)=-22606.006 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=87.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.314 E(kin)=38.534 temperature=2.169 | | Etotal =44.068 grad(E)=0.246 E(BOND)=33.845 E(ANGL)=29.685 | | E(DIHE)=12.348 E(IMPR)=12.140 E(VDW )=60.726 E(ELEC)=92.361 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=10.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8934.663 E(kin)=5794.989 temperature=326.248 | | Etotal =-14729.651 grad(E)=27.728 E(BOND)=2043.782 E(ANGL)=1563.066 | | E(DIHE)=2888.710 E(IMPR)=310.108 E(VDW )=883.826 E(ELEC)=-22523.435 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=90.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.748 E(kin)=46.207 temperature=2.601 | | Etotal =154.179 grad(E)=0.319 E(BOND)=35.055 E(ANGL)=39.512 | | E(DIHE)=13.104 E(IMPR)=20.103 E(VDW )=60.013 E(ELEC)=134.787 | | E(HARM)=0.000 E(CDIH)=4.308 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] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.03661 -0.02688 -0.08361 ang. mom. [amu A/ps] :-353338.88072-158678.40406 216120.40946 kin. ener. [Kcal/mol] : 3.22346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9316.163 E(kin)=5426.058 temperature=305.478 | | Etotal =-14742.221 grad(E)=27.635 E(BOND)=2065.187 E(ANGL)=1587.877 | | E(DIHE)=2869.164 E(IMPR)=422.138 E(VDW )=923.260 E(ELEC)=-22724.820 | | E(HARM)=0.000 E(CDIH)=16.989 E(NCS )=0.000 E(NOE )=97.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9893.533 E(kin)=5425.764 temperature=305.462 | | Etotal =-15319.297 grad(E)=26.379 E(BOND)=1948.673 E(ANGL)=1447.517 | | E(DIHE)=2873.782 E(IMPR)=287.277 E(VDW )=769.233 E(ELEC)=-22751.187 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=96.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9691.681 E(kin)=5398.843 temperature=303.946 | | Etotal =-15090.525 grad(E)=26.914 E(BOND)=1975.857 E(ANGL)=1497.863 | | E(DIHE)=2884.503 E(IMPR)=312.969 E(VDW )=848.695 E(ELEC)=-22713.228 | | E(HARM)=0.000 E(CDIH)=11.382 E(NCS )=0.000 E(NOE )=91.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.382 E(kin)=53.893 temperature=3.034 | | Etotal =122.492 grad(E)=0.275 E(BOND)=33.756 E(ANGL)=39.367 | | E(DIHE)=7.748 E(IMPR)=23.930 E(VDW )=51.305 E(ELEC)=35.029 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=7.571 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10069.203 E(kin)=5332.811 temperature=300.229 | | Etotal =-15402.014 grad(E)=26.755 E(BOND)=1995.517 E(ANGL)=1454.230 | | E(DIHE)=2874.717 E(IMPR)=262.047 E(VDW )=861.048 E(ELEC)=-22963.601 | | E(HARM)=0.000 E(CDIH)=14.813 E(NCS )=0.000 E(NOE )=99.215 | | 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)=-9986.172 E(kin)=5349.538 temperature=301.170 | | Etotal =-15335.711 grad(E)=26.592 E(BOND)=1955.550 E(ANGL)=1440.872 | | E(DIHE)=2892.363 E(IMPR)=290.191 E(VDW )=838.829 E(ELEC)=-22856.296 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=92.889 | | 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)=45.648 E(kin)=35.595 temperature=2.004 | | Etotal =57.899 grad(E)=0.272 E(BOND)=25.958 E(ANGL)=30.470 | | E(DIHE)=11.271 E(IMPR)=11.979 E(VDW )=34.149 E(ELEC)=61.789 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=3.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9838.927 E(kin)=5374.191 temperature=302.558 | | Etotal =-15213.118 grad(E)=26.753 E(BOND)=1965.704 E(ANGL)=1469.368 | | E(DIHE)=2888.433 E(IMPR)=301.580 E(VDW )=843.762 E(ELEC)=-22784.762 | | E(HARM)=0.000 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=92.162 | | 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 100 steps ----------------------- | E(kin)+E(total)=186.534 E(kin)=51.899 temperature=2.922 | | Etotal =155.587 grad(E)=0.317 E(BOND)=31.777 E(ANGL)=45.289 | | E(DIHE)=10.439 E(IMPR)=22.086 E(VDW )=43.858 E(ELEC)=87.405 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=6.056 | | 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 779619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10078.623 E(kin)=5309.534 temperature=298.918 | | Etotal =-15388.157 grad(E)=26.784 E(BOND)=1944.763 E(ANGL)=1423.850 | | E(DIHE)=2886.746 E(IMPR)=307.510 E(VDW )=1062.349 E(ELEC)=-23113.614 | | E(HARM)=0.000 E(CDIH)=16.386 E(NCS )=0.000 E(NOE )=83.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10089.124 E(kin)=5329.536 temperature=300.044 | | Etotal =-15418.660 grad(E)=26.444 E(BOND)=1941.738 E(ANGL)=1440.934 | | E(DIHE)=2874.702 E(IMPR)=283.845 E(VDW )=954.175 E(ELEC)=-23026.137 | | E(HARM)=0.000 E(CDIH)=13.680 E(NCS )=0.000 E(NOE )=98.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.236 E(kin)=35.926 temperature=2.023 | | Etotal =38.348 grad(E)=0.293 E(BOND)=18.314 E(ANGL)=33.763 | | E(DIHE)=6.746 E(IMPR)=13.988 E(VDW )=44.312 E(ELEC)=36.247 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=7.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9922.326 E(kin)=5359.306 temperature=301.720 | | Etotal =-15281.632 grad(E)=26.650 E(BOND)=1957.715 E(ANGL)=1459.890 | | E(DIHE)=2883.856 E(IMPR)=295.668 E(VDW )=880.566 E(ELEC)=-22865.221 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=94.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.861 E(kin)=51.662 temperature=2.909 | | Etotal =161.297 grad(E)=0.342 E(BOND)=30.209 E(ANGL)=43.898 | | E(DIHE)=11.390 E(IMPR)=21.455 E(VDW )=68.161 E(ELEC)=135.934 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10177.510 E(kin)=5330.352 temperature=300.090 | | Etotal =-15507.862 grad(E)=26.514 E(BOND)=1942.833 E(ANGL)=1414.858 | | E(DIHE)=2879.383 E(IMPR)=272.953 E(VDW )=1030.887 E(ELEC)=-23157.093 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=97.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10140.905 E(kin)=5340.966 temperature=300.688 | | Etotal =-15481.872 grad(E)=26.366 E(BOND)=1939.215 E(ANGL)=1432.861 | | E(DIHE)=2879.109 E(IMPR)=297.045 E(VDW )=1044.212 E(ELEC)=-23177.478 | | E(HARM)=0.000 E(CDIH)=12.215 E(NCS )=0.000 E(NOE )=90.950 | | 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)=43.363 E(kin)=27.509 temperature=1.549 | | Etotal =47.141 grad(E)=0.165 E(BOND)=25.792 E(ANGL)=22.367 | | E(DIHE)=8.222 E(IMPR)=12.501 E(VDW )=26.180 E(ELEC)=25.641 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=6.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9976.971 E(kin)=5354.721 temperature=301.462 | | Etotal =-15331.692 grad(E)=26.579 E(BOND)=1953.090 E(ANGL)=1453.133 | | E(DIHE)=2882.669 E(IMPR)=296.012 E(VDW )=921.478 E(ELEC)=-22943.285 | | E(HARM)=0.000 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=93.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.196 E(kin)=47.476 temperature=2.673 | | Etotal =166.091 grad(E)=0.331 E(BOND)=30.248 E(ANGL)=41.320 | | E(DIHE)=10.882 E(IMPR)=19.613 E(VDW )=93.151 E(ELEC)=179.736 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=7.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.01063 -0.00736 0.00709 ang. mom. [amu A/ps] :-105397.02096 -56959.38532 -65133.20345 kin. ener. [Kcal/mol] : 0.07740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10521.612 E(kin)=4889.931 temperature=275.295 | | Etotal =-15411.543 grad(E)=26.697 E(BOND)=1912.482 E(ANGL)=1457.525 | | E(DIHE)=2879.383 E(IMPR)=356.956 E(VDW )=1030.887 E(ELEC)=-23157.093 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=97.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10934.063 E(kin)=4931.111 temperature=277.613 | | Etotal =-15865.173 grad(E)=25.697 E(BOND)=1873.384 E(ANGL)=1346.730 | | E(DIHE)=2862.302 E(IMPR)=269.946 E(VDW )=1066.010 E(ELEC)=-23389.613 | | E(HARM)=0.000 E(CDIH)=11.649 E(NCS )=0.000 E(NOE )=94.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10776.464 E(kin)=4935.613 temperature=277.867 | | Etotal =-15712.076 grad(E)=26.157 E(BOND)=1883.336 E(ANGL)=1385.426 | | E(DIHE)=2872.085 E(IMPR)=284.393 E(VDW )=1043.888 E(ELEC)=-23288.819 | | E(HARM)=0.000 E(CDIH)=12.232 E(NCS )=0.000 E(NOE )=95.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.519 E(kin)=41.205 temperature=2.320 | | Etotal =104.868 grad(E)=0.302 E(BOND)=28.217 E(ANGL)=39.472 | | E(DIHE)=9.162 E(IMPR)=15.078 E(VDW )=23.932 E(ELEC)=70.673 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=6.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11102.282 E(kin)=4925.200 temperature=277.281 | | Etotal =-16027.483 grad(E)=25.546 E(BOND)=1896.582 E(ANGL)=1323.187 | | E(DIHE)=2874.150 E(IMPR)=265.361 E(VDW )=997.214 E(ELEC)=-23483.485 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=88.925 | | 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)=-11043.592 E(kin)=4905.257 temperature=276.158 | | Etotal =-15948.850 grad(E)=25.828 E(BOND)=1853.215 E(ANGL)=1371.531 | | E(DIHE)=2869.074 E(IMPR)=270.798 E(VDW )=1039.200 E(ELEC)=-23456.416 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=89.997 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.945 E(kin)=25.033 temperature=1.409 | | Etotal =51.543 grad(E)=0.216 E(BOND)=24.779 E(ANGL)=25.319 | | E(DIHE)=7.171 E(IMPR)=7.694 E(VDW )=24.108 E(ELEC)=43.617 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=5.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10910.028 E(kin)=4920.435 temperature=277.012 | | Etotal =-15830.463 grad(E)=25.992 E(BOND)=1868.276 E(ANGL)=1378.479 | | E(DIHE)=2870.580 E(IMPR)=277.595 E(VDW )=1041.544 E(ELEC)=-23372.618 | | E(HARM)=0.000 E(CDIH)=12.992 E(NCS )=0.000 E(NOE )=92.690 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.500 E(kin)=37.318 temperature=2.101 | | Etotal =144.369 grad(E)=0.310 E(BOND)=30.527 E(ANGL)=33.879 | | E(DIHE)=8.363 E(IMPR)=13.765 E(VDW )=24.134 E(ELEC)=102.327 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=6.849 | | 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 784856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11172.799 E(kin)=4972.369 temperature=279.936 | | Etotal =-16145.168 grad(E)=25.320 E(BOND)=1809.525 E(ANGL)=1306.015 | | E(DIHE)=2858.547 E(IMPR)=249.529 E(VDW )=916.864 E(ELEC)=-23388.623 | | E(HARM)=0.000 E(CDIH)=17.668 E(NCS )=0.000 E(NOE )=85.307 | | 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)=-11142.766 E(kin)=4894.656 temperature=275.561 | | Etotal =-16037.422 grad(E)=25.682 E(BOND)=1833.894 E(ANGL)=1340.372 | | E(DIHE)=2879.707 E(IMPR)=271.688 E(VDW )=978.148 E(ELEC)=-23444.224 | | E(HARM)=0.000 E(CDIH)=10.912 E(NCS )=0.000 E(NOE )=92.080 | | 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)=20.797 E(kin)=31.480 temperature=1.772 | | Etotal =37.025 grad(E)=0.214 E(BOND)=16.949 E(ANGL)=26.582 | | E(DIHE)=6.690 E(IMPR)=8.805 E(VDW )=30.690 E(ELEC)=41.609 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10987.607 E(kin)=4911.842 temperature=276.529 | | Etotal =-15899.449 grad(E)=25.889 E(BOND)=1856.815 E(ANGL)=1365.776 | | E(DIHE)=2873.622 E(IMPR)=275.626 E(VDW )=1020.412 E(ELEC)=-23396.486 | | E(HARM)=0.000 E(CDIH)=12.299 E(NCS )=0.000 E(NOE )=92.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.213 E(kin)=37.502 temperature=2.111 | | Etotal =154.500 grad(E)=0.317 E(BOND)=31.300 E(ANGL)=36.379 | | E(DIHE)=8.948 E(IMPR)=12.646 E(VDW )=39.942 E(ELEC)=93.258 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=6.517 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11160.228 E(kin)=4849.341 temperature=273.010 | | Etotal =-16009.569 grad(E)=25.717 E(BOND)=1831.518 E(ANGL)=1369.037 | | E(DIHE)=2866.651 E(IMPR)=267.130 E(VDW )=1087.763 E(ELEC)=-23531.422 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=90.265 | | 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)=-11166.292 E(kin)=4880.214 temperature=274.748 | | Etotal =-16046.506 grad(E)=25.660 E(BOND)=1836.133 E(ANGL)=1333.289 | | E(DIHE)=2871.672 E(IMPR)=269.319 E(VDW )=998.718 E(ELEC)=-23454.535 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=87.635 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.123 E(kin)=33.602 temperature=1.892 | | Etotal =34.112 grad(E)=0.161 E(BOND)=17.467 E(ANGL)=22.888 | | E(DIHE)=4.590 E(IMPR)=10.089 E(VDW )=58.288 E(ELEC)=66.996 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=2.953 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11032.279 E(kin)=4903.935 temperature=276.083 | | Etotal =-15936.214 grad(E)=25.832 E(BOND)=1851.645 E(ANGL)=1357.655 | | E(DIHE)=2873.135 E(IMPR)=274.049 E(VDW )=1014.989 E(ELEC)=-23410.998 | | E(HARM)=0.000 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=91.274 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.003 E(kin)=39.047 temperature=2.198 | | Etotal =149.159 grad(E)=0.303 E(BOND)=29.854 E(ANGL)=36.351 | | E(DIHE)=8.126 E(IMPR)=12.363 E(VDW )=46.197 E(ELEC)=90.976 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00327 -0.00608 0.00329 ang. mom. [amu A/ps] : -42746.88543 313577.03639 37846.32596 kin. ener. [Kcal/mol] : 0.02083 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11468.852 E(kin)=4444.278 temperature=250.206 | | Etotal =-15913.131 grad(E)=26.084 E(BOND)=1802.549 E(ANGL)=1411.149 | | E(DIHE)=2866.651 E(IMPR)=350.426 E(VDW )=1087.763 E(ELEC)=-23531.422 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=90.265 | | 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 790214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11991.394 E(kin)=4454.462 temperature=250.779 | | Etotal =-16445.857 grad(E)=24.837 E(BOND)=1727.808 E(ANGL)=1297.851 | | E(DIHE)=2860.175 E(IMPR)=279.999 E(VDW )=1025.906 E(ELEC)=-23757.054 | | E(HARM)=0.000 E(CDIH)=25.718 E(NCS )=0.000 E(NOE )=93.741 | | 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)=-11818.845 E(kin)=4504.021 temperature=253.569 | | Etotal =-16322.865 grad(E)=25.036 E(BOND)=1747.990 E(ANGL)=1288.934 | | E(DIHE)=2867.610 E(IMPR)=273.102 E(VDW )=1028.592 E(ELEC)=-23631.920 | | E(HARM)=0.000 E(CDIH)=12.802 E(NCS )=0.000 E(NOE )=90.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.777 E(kin)=49.722 temperature=2.799 | | Etotal =135.179 grad(E)=0.275 E(BOND)=32.570 E(ANGL)=35.151 | | E(DIHE)=4.367 E(IMPR)=16.593 E(VDW )=36.280 E(ELEC)=48.450 | | E(HARM)=0.000 E(CDIH)=3.787 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 | ------------------------------------------------------------------------------- NBONDS: found 790434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12104.728 E(kin)=4448.437 temperature=250.440 | | Etotal =-16553.165 grad(E)=24.553 E(BOND)=1709.945 E(ANGL)=1279.135 | | E(DIHE)=2877.381 E(IMPR)=265.678 E(VDW )=1066.723 E(ELEC)=-23846.393 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=89.118 | | 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)=-12063.452 E(kin)=4454.212 temperature=250.765 | | Etotal =-16517.664 grad(E)=24.681 E(BOND)=1720.792 E(ANGL)=1261.904 | | E(DIHE)=2877.240 E(IMPR)=270.524 E(VDW )=1074.267 E(ELEC)=-23826.438 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=93.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.205 E(kin)=20.120 temperature=1.133 | | Etotal =32.027 grad(E)=0.134 E(BOND)=20.197 E(ANGL)=24.291 | | E(DIHE)=7.643 E(IMPR)=8.932 E(VDW )=27.516 E(ELEC)=49.284 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11941.148 E(kin)=4479.116 temperature=252.167 | | Etotal =-16420.265 grad(E)=24.859 E(BOND)=1734.391 E(ANGL)=1275.419 | | E(DIHE)=2872.425 E(IMPR)=271.813 E(VDW )=1051.430 E(ELEC)=-23729.179 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=91.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.000 E(kin)=45.374 temperature=2.554 | | Etotal =138.333 grad(E)=0.280 E(BOND)=30.320 E(ANGL)=33.098 | | E(DIHE)=7.870 E(IMPR)=13.387 E(VDW )=39.474 E(ELEC)=108.846 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=4.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12116.284 E(kin)=4459.103 temperature=251.040 | | Etotal =-16575.387 grad(E)=24.329 E(BOND)=1726.109 E(ANGL)=1235.343 | | E(DIHE)=2859.687 E(IMPR)=255.028 E(VDW )=1155.565 E(ELEC)=-23909.397 | | E(HARM)=0.000 E(CDIH)=9.682 E(NCS )=0.000 E(NOE )=92.597 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12114.878 E(kin)=4441.691 temperature=250.060 | | Etotal =-16556.569 grad(E)=24.598 E(BOND)=1716.512 E(ANGL)=1258.344 | | E(DIHE)=2867.841 E(IMPR)=259.667 E(VDW )=1088.509 E(ELEC)=-23851.826 | | E(HARM)=0.000 E(CDIH)=12.745 E(NCS )=0.000 E(NOE )=91.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.922 E(kin)=20.461 temperature=1.152 | | Etotal =20.704 grad(E)=0.131 E(BOND)=21.469 E(ANGL)=20.678 | | E(DIHE)=6.553 E(IMPR)=8.955 E(VDW )=29.062 E(ELEC)=27.919 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11999.058 E(kin)=4466.641 temperature=251.465 | | Etotal =-16465.699 grad(E)=24.772 E(BOND)=1728.431 E(ANGL)=1269.727 | | E(DIHE)=2870.897 E(IMPR)=267.764 E(VDW )=1063.789 E(ELEC)=-23770.061 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=91.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.654 E(kin)=42.700 temperature=2.404 | | Etotal =130.495 grad(E)=0.270 E(BOND)=28.940 E(ANGL)=30.621 | | E(DIHE)=7.763 E(IMPR)=13.379 E(VDW )=40.322 E(ELEC)=107.242 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=4.995 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12140.869 E(kin)=4452.710 temperature=250.680 | | Etotal =-16593.579 grad(E)=24.604 E(BOND)=1705.790 E(ANGL)=1279.885 | | E(DIHE)=2878.182 E(IMPR)=256.110 E(VDW )=1009.089 E(ELEC)=-23825.529 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=95.309 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12114.455 E(kin)=4444.375 temperature=250.211 | | Etotal =-16558.830 grad(E)=24.612 E(BOND)=1724.871 E(ANGL)=1257.392 | | E(DIHE)=2875.394 E(IMPR)=259.336 E(VDW )=1101.807 E(ELEC)=-23878.931 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=89.141 | | 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)=16.997 E(kin)=27.338 temperature=1.539 | | Etotal =32.489 grad(E)=0.200 E(BOND)=23.453 E(ANGL)=23.051 | | E(DIHE)=5.193 E(IMPR)=8.279 E(VDW )=51.499 E(ELEC)=33.339 | | E(HARM)=0.000 E(CDIH)=3.370 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 200 steps ----------------------------- | E(kin)+E(total)=-12027.907 E(kin)=4461.075 temperature=251.151 | | Etotal =-16488.982 grad(E)=24.732 E(BOND)=1727.541 E(ANGL)=1266.644 | | E(DIHE)=2872.021 E(IMPR)=265.657 E(VDW )=1073.294 E(ELEC)=-23797.279 | | E(HARM)=0.000 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=91.036 | | 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)=149.704 E(kin)=40.587 temperature=2.285 | | Etotal =121.086 grad(E)=0.264 E(BOND)=27.713 E(ANGL)=29.404 | | E(DIHE)=7.466 E(IMPR)=12.834 E(VDW )=46.405 E(ELEC)=105.479 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=5.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00705 0.01992 0.00318 ang. mom. [amu A/ps] : -48889.55793-108462.30279 -45061.62288 kin. ener. [Kcal/mol] : 0.16262 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12540.031 E(kin)=3957.077 temperature=222.777 | | Etotal =-16497.108 grad(E)=25.196 E(BOND)=1679.747 E(ANGL)=1321.910 | | E(DIHE)=2878.182 E(IMPR)=336.599 E(VDW )=1009.089 E(ELEC)=-23825.529 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=95.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13067.555 E(kin)=4042.930 temperature=227.610 | | Etotal =-17110.485 grad(E)=23.666 E(BOND)=1616.149 E(ANGL)=1123.745 | | E(DIHE)=2854.147 E(IMPR)=248.227 E(VDW )=1067.659 E(ELEC)=-24125.601 | | E(HARM)=0.000 E(CDIH)=9.384 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12860.973 E(kin)=4061.784 temperature=228.672 | | Etotal =-16922.758 grad(E)=24.152 E(BOND)=1626.660 E(ANGL)=1183.898 | | E(DIHE)=2869.051 E(IMPR)=266.468 E(VDW )=1006.726 E(ELEC)=-23976.267 | | E(HARM)=0.000 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=89.756 | | 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)=163.932 E(kin)=39.975 temperature=2.251 | | Etotal =140.859 grad(E)=0.311 E(BOND)=23.100 E(ANGL)=43.130 | | E(DIHE)=7.750 E(IMPR)=15.764 E(VDW )=16.439 E(ELEC)=90.522 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=5.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13209.081 E(kin)=4033.149 temperature=227.060 | | Etotal =-17242.229 grad(E)=23.342 E(BOND)=1615.529 E(ANGL)=1132.611 | | E(DIHE)=2870.343 E(IMPR)=243.943 E(VDW )=1178.845 E(ELEC)=-24380.326 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=89.643 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13133.346 E(kin)=4013.533 temperature=225.955 | | Etotal =-17146.879 grad(E)=23.719 E(BOND)=1610.852 E(ANGL)=1150.354 | | E(DIHE)=2862.151 E(IMPR)=252.973 E(VDW )=1167.826 E(ELEC)=-24294.158 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=92.255 | | 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)=41.018 E(kin)=26.584 temperature=1.497 | | Etotal =50.190 grad(E)=0.201 E(BOND)=23.587 E(ANGL)=18.877 | | E(DIHE)=5.015 E(IMPR)=9.458 E(VDW )=39.020 E(ELEC)=70.003 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=8.348 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12997.160 E(kin)=4037.658 temperature=227.314 | | Etotal =-17034.818 grad(E)=23.936 E(BOND)=1618.756 E(ANGL)=1167.126 | | E(DIHE)=2865.601 E(IMPR)=259.720 E(VDW )=1087.276 E(ELEC)=-24135.213 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=91.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.176 E(kin)=41.646 temperature=2.345 | | Etotal =154.070 grad(E)=0.340 E(BOND)=24.647 E(ANGL)=37.277 | | E(DIHE)=7.383 E(IMPR)=14.646 E(VDW )=85.934 E(ELEC)=178.356 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=7.251 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13254.778 E(kin)=4010.314 temperature=225.774 | | Etotal =-17265.092 grad(E)=23.593 E(BOND)=1596.760 E(ANGL)=1165.447 | | E(DIHE)=2881.078 E(IMPR)=253.974 E(VDW )=1197.015 E(ELEC)=-24465.025 | | E(HARM)=0.000 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=92.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13235.263 E(kin)=4002.316 temperature=225.324 | | Etotal =-17237.580 grad(E)=23.588 E(BOND)=1596.573 E(ANGL)=1136.744 | | E(DIHE)=2877.273 E(IMPR)=259.159 E(VDW )=1192.356 E(ELEC)=-24400.498 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=91.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.811 E(kin)=21.448 temperature=1.207 | | Etotal =24.063 grad(E)=0.164 E(BOND)=22.149 E(ANGL)=17.391 | | E(DIHE)=7.794 E(IMPR)=9.391 E(VDW )=22.682 E(ELEC)=39.650 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=4.058 | | 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)=-13076.528 E(kin)=4025.878 temperature=226.650 | | Etotal =-17102.405 grad(E)=23.820 E(BOND)=1611.362 E(ANGL)=1156.998 | | E(DIHE)=2869.491 E(IMPR)=259.533 E(VDW )=1122.303 E(ELEC)=-24223.641 | | E(HARM)=0.000 E(CDIH)=10.275 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 150 steps ----------------------- | E(kin)+E(total)=185.864 E(kin)=39.839 temperature=2.243 | | Etotal =158.601 grad(E)=0.336 E(BOND)=26.036 E(ANGL)=35.104 | | E(DIHE)=9.320 E(IMPR)=13.133 E(VDW )=86.881 E(ELEC)=193.315 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=6.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13305.299 E(kin)=4027.749 temperature=226.756 | | Etotal =-17333.049 grad(E)=23.482 E(BOND)=1619.837 E(ANGL)=1141.818 | | E(DIHE)=2875.033 E(IMPR)=254.685 E(VDW )=1154.687 E(ELEC)=-24480.920 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=91.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13255.767 E(kin)=4003.572 temperature=225.395 | | Etotal =-17259.339 grad(E)=23.523 E(BOND)=1599.684 E(ANGL)=1133.699 | | E(DIHE)=2883.458 E(IMPR)=248.848 E(VDW )=1201.537 E(ELEC)=-24425.203 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=88.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.440 E(kin)=28.366 temperature=1.597 | | Etotal =38.389 grad(E)=0.154 E(BOND)=26.597 E(ANGL)=14.245 | | E(DIHE)=4.363 E(IMPR)=8.085 E(VDW )=30.664 E(ELEC)=22.933 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13121.337 E(kin)=4020.301 temperature=226.336 | | Etotal =-17141.639 grad(E)=23.745 E(BOND)=1608.442 E(ANGL)=1151.174 | | E(DIHE)=2872.983 E(IMPR)=256.862 E(VDW )=1142.111 E(ELEC)=-24274.031 | | E(HARM)=0.000 E(CDIH)=10.146 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 200 steps ----------------------- | E(kin)+E(total)=178.989 E(kin)=38.533 temperature=2.169 | | Etotal =154.440 grad(E)=0.327 E(BOND)=26.661 E(ANGL)=32.814 | | E(DIHE)=10.319 E(IMPR)=12.927 E(VDW )=84.104 E(ELEC)=189.148 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=6.123 | | 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] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.02312 -0.02103 -0.03144 ang. mom. [amu A/ps] :-266116.54062-109052.07840 206659.73520 kin. ener. [Kcal/mol] : 0.69980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13808.180 E(kin)=3492.018 temperature=196.595 | | Etotal =-17300.199 grad(E)=23.623 E(BOND)=1595.192 E(ANGL)=1177.786 | | E(DIHE)=2875.033 E(IMPR)=276.213 E(VDW )=1154.687 E(ELEC)=-24480.920 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=91.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14175.100 E(kin)=3549.492 temperature=199.831 | | Etotal =-17724.592 grad(E)=22.794 E(BOND)=1554.399 E(ANGL)=1071.655 | | E(DIHE)=2857.637 E(IMPR)=234.465 E(VDW )=1253.896 E(ELEC)=-24804.352 | | E(HARM)=0.000 E(CDIH)=11.972 E(NCS )=0.000 E(NOE )=95.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14005.252 E(kin)=3598.423 temperature=202.585 | | Etotal =-17603.675 grad(E)=22.929 E(BOND)=1542.158 E(ANGL)=1068.296 | | E(DIHE)=2871.219 E(IMPR)=232.493 E(VDW )=1163.241 E(ELEC)=-24580.402 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=89.440 | | 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)=123.957 E(kin)=39.344 temperature=2.215 | | Etotal =120.643 grad(E)=0.263 E(BOND)=35.188 E(ANGL)=30.489 | | E(DIHE)=9.653 E(IMPR)=8.662 E(VDW )=47.632 E(ELEC)=115.291 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=2.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14266.548 E(kin)=3545.508 temperature=199.606 | | Etotal =-17812.056 grad(E)=22.458 E(BOND)=1572.690 E(ANGL)=1005.255 | | E(DIHE)=2857.853 E(IMPR)=241.905 E(VDW )=1331.786 E(ELEC)=-24914.580 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=86.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14234.703 E(kin)=3562.921 temperature=200.587 | | Etotal =-17797.624 grad(E)=22.591 E(BOND)=1524.625 E(ANGL)=1042.037 | | E(DIHE)=2859.907 E(IMPR)=229.139 E(VDW )=1280.854 E(ELEC)=-24834.270 | | E(HARM)=0.000 E(CDIH)=10.378 E(NCS )=0.000 E(NOE )=89.706 | | 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)=28.949 E(kin)=25.399 temperature=1.430 | | Etotal =32.781 grad(E)=0.195 E(BOND)=28.450 E(ANGL)=21.421 | | E(DIHE)=4.864 E(IMPR)=7.055 E(VDW )=20.562 E(ELEC)=39.624 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=2.894 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14119.977 E(kin)=3580.672 temperature=201.586 | | Etotal =-17700.650 grad(E)=22.760 E(BOND)=1533.392 E(ANGL)=1055.167 | | E(DIHE)=2865.563 E(IMPR)=230.816 E(VDW )=1222.047 E(ELEC)=-24707.336 | | E(HARM)=0.000 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=89.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.820 E(kin)=37.572 temperature=2.115 | | Etotal =131.220 grad(E)=0.287 E(BOND)=33.176 E(ANGL)=29.438 | | E(DIHE)=9.509 E(IMPR)=8.075 E(VDW )=69.311 E(ELEC)=153.438 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=2.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14405.091 E(kin)=3542.140 temperature=199.417 | | Etotal =-17947.231 grad(E)=22.206 E(BOND)=1542.771 E(ANGL)=1006.745 | | E(DIHE)=2868.270 E(IMPR)=210.643 E(VDW )=1353.606 E(ELEC)=-25026.632 | | E(HARM)=0.000 E(CDIH)=7.215 E(NCS )=0.000 E(NOE )=90.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14338.413 E(kin)=3569.402 temperature=200.951 | | Etotal =-17907.815 grad(E)=22.415 E(BOND)=1524.143 E(ANGL)=1043.887 | | E(DIHE)=2859.896 E(IMPR)=223.649 E(VDW )=1322.101 E(ELEC)=-24981.798 | | E(HARM)=0.000 E(CDIH)=10.720 E(NCS )=0.000 E(NOE )=89.587 | | 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)=55.098 E(kin)=25.114 temperature=1.414 | | Etotal =56.987 grad(E)=0.224 E(BOND)=28.395 E(ANGL)=22.386 | | E(DIHE)=5.698 E(IMPR)=8.497 E(VDW )=15.012 E(ELEC)=44.635 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=6.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14192.789 E(kin)=3576.916 temperature=201.374 | | Etotal =-17769.705 grad(E)=22.645 E(BOND)=1530.309 E(ANGL)=1051.407 | | E(DIHE)=2863.674 E(IMPR)=228.427 E(VDW )=1255.399 E(ELEC)=-24798.824 | | E(HARM)=0.000 E(CDIH)=10.326 E(NCS )=0.000 E(NOE )=89.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.595 E(kin)=34.345 temperature=1.934 | | Etotal =148.657 grad(E)=0.313 E(BOND)=31.961 E(ANGL)=27.804 | | E(DIHE)=8.845 E(IMPR)=8.886 E(VDW )=74.178 E(ELEC)=181.933 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=4.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14422.488 E(kin)=3532.627 temperature=198.881 | | Etotal =-17955.115 grad(E)=22.353 E(BOND)=1515.189 E(ANGL)=1049.463 | | E(DIHE)=2861.018 E(IMPR)=231.509 E(VDW )=1289.624 E(ELEC)=-25006.942 | | E(HARM)=0.000 E(CDIH)=13.335 E(NCS )=0.000 E(NOE )=91.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14411.658 E(kin)=3554.863 temperature=200.133 | | Etotal =-17966.521 grad(E)=22.282 E(BOND)=1514.988 E(ANGL)=1027.210 | | E(DIHE)=2869.965 E(IMPR)=224.930 E(VDW )=1326.161 E(ELEC)=-25027.077 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=88.585 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.549 E(kin)=20.514 temperature=1.155 | | Etotal =24.741 grad(E)=0.191 E(BOND)=28.423 E(ANGL)=18.257 | | E(DIHE)=6.636 E(IMPR)=8.649 E(VDW )=25.204 E(ELEC)=27.840 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=3.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14247.507 E(kin)=3571.402 temperature=201.064 | | Etotal =-17818.909 grad(E)=22.554 E(BOND)=1526.478 E(ANGL)=1045.357 | | E(DIHE)=2865.247 E(IMPR)=227.553 E(VDW )=1273.089 E(ELEC)=-24855.887 | | E(HARM)=0.000 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=89.330 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.480 E(kin)=32.879 temperature=1.851 | | Etotal =154.888 grad(E)=0.328 E(BOND)=31.814 E(ANGL)=27.801 | | E(DIHE)=8.781 E(IMPR)=8.956 E(VDW )=72.280 E(ELEC)=186.513 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00601 -0.03666 0.00805 ang. mom. [amu A/ps] : 126587.00470 162191.79225-178218.32798 kin. ener. [Kcal/mol] : 0.51453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14838.380 E(kin)=3094.475 temperature=174.214 | | Etotal =-17932.855 grad(E)=22.404 E(BOND)=1493.660 E(ANGL)=1083.889 | | E(DIHE)=2861.018 E(IMPR)=240.873 E(VDW )=1289.624 E(ELEC)=-25006.942 | | E(HARM)=0.000 E(CDIH)=13.335 E(NCS )=0.000 E(NOE )=91.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15291.245 E(kin)=3127.508 temperature=176.074 | | Etotal =-18418.753 grad(E)=21.189 E(BOND)=1444.560 E(ANGL)=939.057 | | E(DIHE)=2860.165 E(IMPR)=211.339 E(VDW )=1361.241 E(ELEC)=-25338.312 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=92.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15119.673 E(kin)=3164.481 temperature=178.155 | | Etotal =-18284.154 grad(E)=21.192 E(BOND)=1432.226 E(ANGL)=954.673 | | E(DIHE)=2859.737 E(IMPR)=219.792 E(VDW )=1323.000 E(ELEC)=-25169.185 | | E(HARM)=0.000 E(CDIH)=9.688 E(NCS )=0.000 E(NOE )=85.916 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.983 E(kin)=36.948 temperature=2.080 | | Etotal =126.227 grad(E)=0.445 E(BOND)=24.434 E(ANGL)=43.086 | | E(DIHE)=3.439 E(IMPR)=7.697 E(VDW )=24.148 E(ELEC)=96.528 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=5.911 | | 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 804817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15416.218 E(kin)=3120.136 temperature=175.659 | | Etotal =-18536.354 grad(E)=20.647 E(BOND)=1441.560 E(ANGL)=931.242 | | E(DIHE)=2853.499 E(IMPR)=204.358 E(VDW )=1421.062 E(ELEC)=-25477.293 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=81.790 | | 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)=-15363.711 E(kin)=3123.023 temperature=175.821 | | Etotal =-18486.734 grad(E)=20.833 E(BOND)=1410.728 E(ANGL)=928.096 | | E(DIHE)=2848.523 E(IMPR)=206.639 E(VDW )=1377.304 E(ELEC)=-25357.814 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=89.960 | | 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)=34.400 E(kin)=27.988 temperature=1.576 | | Etotal =43.412 grad(E)=0.377 E(BOND)=33.221 E(ANGL)=24.022 | | E(DIHE)=4.864 E(IMPR)=8.401 E(VDW )=21.301 E(ELEC)=40.502 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15241.692 E(kin)=3143.752 temperature=176.988 | | Etotal =-18385.444 grad(E)=21.012 E(BOND)=1421.477 E(ANGL)=941.385 | | E(DIHE)=2854.130 E(IMPR)=213.216 E(VDW )=1350.152 E(ELEC)=-25263.500 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=87.938 | | 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)=160.767 E(kin)=38.780 temperature=2.183 | | Etotal =138.451 grad(E)=0.450 E(BOND)=31.079 E(ANGL)=37.327 | | E(DIHE)=7.012 E(IMPR)=10.400 E(VDW )=35.436 E(ELEC)=119.893 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=5.857 | | 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 806607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15403.737 E(kin)=3137.961 temperature=176.662 | | Etotal =-18541.698 grad(E)=20.494 E(BOND)=1395.251 E(ANGL)=904.201 | | E(DIHE)=2852.266 E(IMPR)=206.596 E(VDW )=1356.201 E(ELEC)=-25360.475 | | E(HARM)=0.000 E(CDIH)=14.957 E(NCS )=0.000 E(NOE )=89.305 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15424.327 E(kin)=3106.857 temperature=174.911 | | Etotal =-18531.184 grad(E)=20.750 E(BOND)=1400.698 E(ANGL)=922.068 | | E(DIHE)=2854.773 E(IMPR)=209.470 E(VDW )=1415.077 E(ELEC)=-25427.769 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=83.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.430 E(kin)=21.129 temperature=1.190 | | Etotal =24.628 grad(E)=0.204 E(BOND)=26.530 E(ANGL)=18.723 | | E(DIHE)=3.946 E(IMPR)=6.339 E(VDW )=18.378 E(ELEC)=40.339 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15302.570 E(kin)=3131.454 temperature=176.296 | | Etotal =-18434.024 grad(E)=20.925 E(BOND)=1414.551 E(ANGL)=934.946 | | E(DIHE)=2854.344 E(IMPR)=211.967 E(VDW )=1371.794 E(ELEC)=-25318.256 | | E(HARM)=0.000 E(CDIH)=10.119 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 150 steps ----------------------- | E(kin)+E(total)=157.145 E(kin)=38.130 temperature=2.147 | | Etotal =133.046 grad(E)=0.405 E(BOND)=31.217 E(ANGL)=33.595 | | E(DIHE)=6.170 E(IMPR)=9.414 E(VDW )=43.433 E(ELEC)=126.972 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15397.026 E(kin)=3086.225 temperature=173.749 | | Etotal =-18483.251 grad(E)=20.872 E(BOND)=1409.627 E(ANGL)=947.168 | | E(DIHE)=2852.886 E(IMPR)=207.360 E(VDW )=1329.551 E(ELEC)=-25328.749 | | E(HARM)=0.000 E(CDIH)=11.287 E(NCS )=0.000 E(NOE )=87.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15401.586 E(kin)=3106.835 temperature=174.910 | | Etotal =-18508.421 grad(E)=20.771 E(BOND)=1400.426 E(ANGL)=916.709 | | E(DIHE)=2855.132 E(IMPR)=203.296 E(VDW )=1343.970 E(ELEC)=-25334.337 | | E(HARM)=0.000 E(CDIH)=11.500 E(NCS )=0.000 E(NOE )=94.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.472 E(kin)=14.688 temperature=0.827 | | Etotal =15.450 grad(E)=0.137 E(BOND)=24.739 E(ANGL)=18.429 | | E(DIHE)=6.134 E(IMPR)=8.686 E(VDW )=23.055 E(ELEC)=35.323 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=4.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15327.324 E(kin)=3125.299 temperature=175.949 | | Etotal =-18452.623 grad(E)=20.886 E(BOND)=1411.019 E(ANGL)=930.387 | | E(DIHE)=2854.541 E(IMPR)=209.799 E(VDW )=1364.838 E(ELEC)=-25322.276 | | E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=88.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.712 E(kin)=35.468 temperature=1.997 | | Etotal =119.889 grad(E)=0.363 E(BOND)=30.352 E(ANGL)=31.524 | | E(DIHE)=6.170 E(IMPR)=9.971 E(VDW )=41.144 E(ELEC)=111.587 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=6.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : -0.01393 0.01955 -0.01584 ang. mom. [amu A/ps] : 95370.90527 79292.69461 -81489.43958 kin. ener. [Kcal/mol] : 0.29446 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15747.944 E(kin)=2704.611 temperature=152.265 | | Etotal =-18452.555 grad(E)=21.001 E(BOND)=1399.136 E(ANGL)=979.936 | | E(DIHE)=2852.886 E(IMPR)=215.780 E(VDW )=1329.551 E(ELEC)=-25328.749 | | E(HARM)=0.000 E(CDIH)=11.287 E(NCS )=0.000 E(NOE )=87.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16294.146 E(kin)=2698.175 temperature=151.903 | | Etotal =-18992.321 grad(E)=19.266 E(BOND)=1327.221 E(ANGL)=817.750 | | E(DIHE)=2846.463 E(IMPR)=179.407 E(VDW )=1362.619 E(ELEC)=-25621.292 | | E(HARM)=0.000 E(CDIH)=11.867 E(NCS )=0.000 E(NOE )=83.643 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16085.071 E(kin)=2730.354 temperature=153.714 | | Etotal =-18815.425 grad(E)=19.756 E(BOND)=1342.987 E(ANGL)=846.363 | | E(DIHE)=2852.027 E(IMPR)=185.183 E(VDW )=1363.320 E(ELEC)=-25505.482 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=88.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.598 E(kin)=31.579 temperature=1.778 | | Etotal =139.464 grad(E)=0.339 E(BOND)=28.157 E(ANGL)=36.164 | | E(DIHE)=6.067 E(IMPR)=11.758 E(VDW )=31.308 E(ELEC)=108.509 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16427.969 E(kin)=2651.096 temperature=149.252 | | Etotal =-19079.065 grad(E)=19.261 E(BOND)=1358.979 E(ANGL)=797.619 | | E(DIHE)=2858.968 E(IMPR)=186.956 E(VDW )=1488.725 E(ELEC)=-25868.717 | | E(HARM)=0.000 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=87.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16369.106 E(kin)=2679.568 temperature=150.855 | | Etotal =-19048.674 grad(E)=19.279 E(BOND)=1314.293 E(ANGL)=808.880 | | E(DIHE)=2852.256 E(IMPR)=184.813 E(VDW )=1446.182 E(ELEC)=-25752.633 | | E(HARM)=0.000 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=87.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.635 E(kin)=16.040 temperature=0.903 | | Etotal =43.370 grad(E)=0.181 E(BOND)=29.898 E(ANGL)=13.392 | | E(DIHE)=6.070 E(IMPR)=6.090 E(VDW )=38.229 E(ELEC)=79.185 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=5.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16227.089 E(kin)=2704.961 temperature=152.285 | | Etotal =-18932.049 grad(E)=19.518 E(BOND)=1328.640 E(ANGL)=827.622 | | E(DIHE)=2852.141 E(IMPR)=184.998 E(VDW )=1404.751 E(ELEC)=-25629.058 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=88.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.192 E(kin)=35.666 temperature=2.008 | | Etotal =155.778 grad(E)=0.362 E(BOND)=32.391 E(ANGL)=33.089 | | E(DIHE)=6.070 E(IMPR)=9.365 E(VDW )=54.197 E(ELEC)=155.863 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16463.233 E(kin)=2658.425 temperature=149.665 | | Etotal =-19121.659 grad(E)=19.070 E(BOND)=1322.522 E(ANGL)=805.735 | | E(DIHE)=2859.340 E(IMPR)=175.118 E(VDW )=1467.645 E(ELEC)=-25850.742 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=90.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16449.268 E(kin)=2668.809 temperature=150.250 | | Etotal =-19118.077 grad(E)=19.136 E(BOND)=1308.804 E(ANGL)=804.735 | | E(DIHE)=2853.803 E(IMPR)=176.109 E(VDW )=1475.874 E(ELEC)=-25832.047 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=85.687 | | 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)=12.074 E(kin)=16.881 temperature=0.950 | | Etotal =17.961 grad(E)=0.111 E(BOND)=23.539 E(ANGL)=15.259 | | E(DIHE)=2.886 E(IMPR)=7.359 E(VDW )=17.362 E(ELEC)=19.607 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16301.148 E(kin)=2692.910 temperature=151.606 | | Etotal =-18994.059 grad(E)=19.390 E(BOND)=1322.028 E(ANGL)=819.993 | | E(DIHE)=2852.695 E(IMPR)=182.035 E(VDW )=1428.459 E(ELEC)=-25696.721 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=87.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.743 E(kin)=35.121 temperature=1.977 | | Etotal =154.841 grad(E)=0.352 E(BOND)=31.170 E(ANGL)=30.396 | | E(DIHE)=5.287 E(IMPR)=9.699 E(VDW )=56.416 E(ELEC)=159.625 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16401.192 E(kin)=2672.084 temperature=150.434 | | Etotal =-19073.277 grad(E)=19.354 E(BOND)=1333.203 E(ANGL)=829.835 | | E(DIHE)=2843.832 E(IMPR)=187.001 E(VDW )=1460.796 E(ELEC)=-25821.103 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=86.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16420.396 E(kin)=2657.639 temperature=149.621 | | Etotal =-19078.035 grad(E)=19.200 E(BOND)=1315.503 E(ANGL)=818.424 | | E(DIHE)=2847.071 E(IMPR)=191.671 E(VDW )=1464.527 E(ELEC)=-25810.948 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=86.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.018 E(kin)=14.019 temperature=0.789 | | Etotal =13.842 grad(E)=0.099 E(BOND)=21.846 E(ANGL)=12.854 | | E(DIHE)=7.156 E(IMPR)=8.444 E(VDW )=12.295 E(ELEC)=25.368 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16330.960 E(kin)=2684.092 temperature=151.110 | | Etotal =-19015.053 grad(E)=19.343 E(BOND)=1320.397 E(ANGL)=819.601 | | E(DIHE)=2851.289 E(IMPR)=184.444 E(VDW )=1437.476 E(ELEC)=-25725.278 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=87.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.286 E(kin)=34.749 temperature=1.956 | | Etotal =139.111 grad(E)=0.319 E(BOND)=29.257 E(ANGL)=27.105 | | E(DIHE)=6.301 E(IMPR)=10.286 E(VDW )=51.661 E(ELEC)=147.369 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=5.075 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00050 0.01861 0.00384 ang. mom. [amu A/ps] : -9604.93043 112639.08226 85371.89092 kin. ener. [Kcal/mol] : 0.12869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16809.864 E(kin)=2228.102 temperature=125.438 | | Etotal =-19037.966 grad(E)=19.538 E(BOND)=1333.203 E(ANGL)=859.900 | | E(DIHE)=2843.832 E(IMPR)=192.247 E(VDW )=1460.796 E(ELEC)=-25821.103 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=86.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17284.183 E(kin)=2248.294 temperature=126.575 | | Etotal =-19532.477 grad(E)=17.842 E(BOND)=1248.289 E(ANGL)=731.115 | | E(DIHE)=2851.414 E(IMPR)=167.410 E(VDW )=1436.372 E(ELEC)=-26060.563 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=84.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17113.626 E(kin)=2278.024 temperature=128.249 | | Etotal =-19391.650 grad(E)=18.234 E(BOND)=1236.297 E(ANGL)=752.853 | | E(DIHE)=2851.279 E(IMPR)=177.525 E(VDW )=1428.161 E(ELEC)=-25934.745 | | E(HARM)=0.000 E(CDIH)=8.758 E(NCS )=0.000 E(NOE )=88.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.508 E(kin)=36.628 temperature=2.062 | | Etotal =123.688 grad(E)=0.385 E(BOND)=31.269 E(ANGL)=29.220 | | E(DIHE)=3.700 E(IMPR)=6.484 E(VDW )=10.279 E(ELEC)=81.894 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17403.549 E(kin)=2228.693 temperature=125.472 | | Etotal =-19632.242 grad(E)=17.403 E(BOND)=1244.465 E(ANGL)=691.051 | | E(DIHE)=2849.483 E(IMPR)=169.934 E(VDW )=1599.694 E(ELEC)=-26281.489 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=84.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17361.362 E(kin)=2233.989 temperature=125.770 | | Etotal =-19595.351 grad(E)=17.731 E(BOND)=1210.198 E(ANGL)=714.437 | | E(DIHE)=2847.248 E(IMPR)=161.869 E(VDW )=1506.272 E(ELEC)=-26130.134 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=86.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.634 E(kin)=20.038 temperature=1.128 | | Etotal =29.833 grad(E)=0.233 E(BOND)=28.792 E(ANGL)=14.943 | | E(DIHE)=5.363 E(IMPR)=4.792 E(VDW )=48.878 E(ELEC)=73.279 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17237.494 E(kin)=2256.007 temperature=127.009 | | Etotal =-19493.500 grad(E)=17.983 E(BOND)=1223.247 E(ANGL)=733.645 | | E(DIHE)=2849.264 E(IMPR)=169.697 E(VDW )=1467.216 E(ELEC)=-26032.440 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=87.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.924 E(kin)=36.829 temperature=2.073 | | Etotal =135.896 grad(E)=0.406 E(BOND)=32.767 E(ANGL)=30.125 | | E(DIHE)=5.029 E(IMPR)=9.684 E(VDW )=52.657 E(ELEC)=124.830 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17420.096 E(kin)=2241.047 temperature=126.167 | | Etotal =-19661.143 grad(E)=17.628 E(BOND)=1209.726 E(ANGL)=713.593 | | E(DIHE)=2845.186 E(IMPR)=162.407 E(VDW )=1545.966 E(ELEC)=-26237.838 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=88.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17429.455 E(kin)=2223.267 temperature=125.166 | | Etotal =-19652.722 grad(E)=17.592 E(BOND)=1205.699 E(ANGL)=703.448 | | E(DIHE)=2847.605 E(IMPR)=163.734 E(VDW )=1570.559 E(ELEC)=-26240.015 | | E(HARM)=0.000 E(CDIH)=10.233 E(NCS )=0.000 E(NOE )=86.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.497 E(kin)=18.691 temperature=1.052 | | Etotal =18.132 grad(E)=0.154 E(BOND)=33.010 E(ANGL)=11.496 | | E(DIHE)=3.594 E(IMPR)=5.720 E(VDW )=15.989 E(ELEC)=28.867 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=1.815 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17301.481 E(kin)=2245.093 temperature=126.395 | | Etotal =-19546.574 grad(E)=17.852 E(BOND)=1217.398 E(ANGL)=723.579 | | E(DIHE)=2848.711 E(IMPR)=167.709 E(VDW )=1501.664 E(ELEC)=-26101.631 | | E(HARM)=0.000 E(CDIH)=9.072 E(NCS )=0.000 E(NOE )=86.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.699 E(kin)=35.481 temperature=1.997 | | Etotal =134.369 grad(E)=0.389 E(BOND)=33.874 E(ANGL)=29.184 | | E(DIHE)=4.667 E(IMPR)=9.018 E(VDW )=65.628 E(ELEC)=142.271 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=3.146 | | 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 815818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17409.904 E(kin)=2208.002 temperature=124.307 | | Etotal =-19617.906 grad(E)=17.653 E(BOND)=1214.589 E(ANGL)=725.713 | | E(DIHE)=2852.184 E(IMPR)=167.283 E(VDW )=1536.519 E(ELEC)=-26204.028 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=81.033 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17407.284 E(kin)=2218.285 temperature=124.886 | | Etotal =-19625.569 grad(E)=17.636 E(BOND)=1206.474 E(ANGL)=710.861 | | E(DIHE)=2854.465 E(IMPR)=164.520 E(VDW )=1537.471 E(ELEC)=-26195.621 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=85.876 | | 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)=16.038 E(kin)=20.541 temperature=1.156 | | Etotal =23.613 grad(E)=0.131 E(BOND)=26.608 E(ANGL)=12.509 | | E(DIHE)=4.375 E(IMPR)=7.042 E(VDW )=13.859 E(ELEC)=23.113 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=3.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17327.932 E(kin)=2238.391 temperature=126.018 | | Etotal =-19566.323 grad(E)=17.798 E(BOND)=1214.667 E(ANGL)=720.400 | | E(DIHE)=2850.149 E(IMPR)=166.912 E(VDW )=1510.616 E(ELEC)=-26125.129 | | E(HARM)=0.000 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=86.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.558 E(kin)=34.415 temperature=1.938 | | Etotal =121.864 grad(E)=0.356 E(BOND)=32.557 E(ANGL)=26.612 | | E(DIHE)=5.227 E(IMPR)=8.678 E(VDW )=59.318 E(ELEC)=130.272 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=3.263 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : -0.02324 -0.00798 0.01412 ang. mom. [amu A/ps] : 3371.51543 -16607.61763 -80280.21741 kin. ener. [Kcal/mol] : 0.28594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17816.598 E(kin)=1778.807 temperature=100.144 | | Etotal =-19595.405 grad(E)=17.768 E(BOND)=1214.589 E(ANGL)=748.214 | | E(DIHE)=2852.184 E(IMPR)=167.283 E(VDW )=1536.519 E(ELEC)=-26204.028 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=81.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18329.439 E(kin)=1819.523 temperature=102.436 | | Etotal =-20148.961 grad(E)=15.867 E(BOND)=1108.326 E(ANGL)=615.136 | | E(DIHE)=2843.477 E(IMPR)=145.295 E(VDW )=1526.928 E(ELEC)=-26485.959 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=87.699 | | 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)=-18129.740 E(kin)=1839.343 temperature=103.552 | | Etotal =-19969.084 grad(E)=16.461 E(BOND)=1132.388 E(ANGL)=646.730 | | E(DIHE)=2850.027 E(IMPR)=146.579 E(VDW )=1494.556 E(ELEC)=-26335.145 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=85.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.319 E(kin)=34.663 temperature=1.951 | | Etotal =129.316 grad(E)=0.398 E(BOND)=26.566 E(ANGL)=31.270 | | E(DIHE)=3.284 E(IMPR)=7.057 E(VDW )=22.892 E(ELEC)=74.208 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18405.086 E(kin)=1796.506 temperature=101.140 | | Etotal =-20201.592 grad(E)=15.504 E(BOND)=1135.745 E(ANGL)=587.698 | | E(DIHE)=2849.986 E(IMPR)=142.830 E(VDW )=1706.144 E(ELEC)=-26714.648 | | E(HARM)=0.000 E(CDIH)=9.725 E(NCS )=0.000 E(NOE )=80.927 | | 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)=-18378.863 E(kin)=1784.477 temperature=100.463 | | Etotal =-20163.340 grad(E)=15.927 E(BOND)=1115.830 E(ANGL)=614.382 | | E(DIHE)=2845.987 E(IMPR)=143.389 E(VDW )=1629.517 E(ELEC)=-26606.747 | | E(HARM)=0.000 E(CDIH)=9.371 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 50 steps ----------------------- | E(kin)+E(total)=20.048 E(kin)=13.809 temperature=0.777 | | Etotal =21.225 grad(E)=0.216 E(BOND)=18.732 E(ANGL)=10.261 | | E(DIHE)=4.047 E(IMPR)=4.462 E(VDW )=50.026 E(ELEC)=72.747 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=4.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18254.302 E(kin)=1811.910 temperature=102.008 | | Etotal =-20066.212 grad(E)=16.194 E(BOND)=1124.109 E(ANGL)=630.556 | | E(DIHE)=2848.007 E(IMPR)=144.984 E(VDW )=1562.036 E(ELEC)=-26470.946 | | E(HARM)=0.000 E(CDIH)=9.669 E(NCS )=0.000 E(NOE )=85.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.279 E(kin)=38.062 temperature=2.143 | | Etotal =134.240 grad(E)=0.417 E(BOND)=24.431 E(ANGL)=28.340 | | E(DIHE)=4.203 E(IMPR)=6.116 E(VDW )=77.891 E(ELEC)=154.407 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=3.539 | | 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 819740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18437.522 E(kin)=1781.471 temperature=100.294 | | Etotal =-20218.993 grad(E)=15.752 E(BOND)=1114.206 E(ANGL)=609.814 | | E(DIHE)=2844.522 E(IMPR)=145.165 E(VDW )=1599.860 E(ELEC)=-26624.374 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=83.666 | | 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)=-18419.733 E(kin)=1780.288 temperature=100.227 | | Etotal =-20200.021 grad(E)=15.835 E(BOND)=1110.601 E(ANGL)=613.799 | | E(DIHE)=2840.660 E(IMPR)=143.937 E(VDW )=1643.256 E(ELEC)=-26644.674 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=84.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.658 E(kin)=11.656 temperature=0.656 | | Etotal =15.275 grad(E)=0.174 E(BOND)=20.266 E(ANGL)=10.081 | | E(DIHE)=4.728 E(IMPR)=4.465 E(VDW )=35.325 E(ELEC)=30.651 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18309.445 E(kin)=1801.369 temperature=101.414 | | Etotal =-20110.815 grad(E)=16.074 E(BOND)=1119.606 E(ANGL)=624.970 | | E(DIHE)=2845.558 E(IMPR)=144.635 E(VDW )=1589.109 E(ELEC)=-26528.856 | | E(HARM)=0.000 E(CDIH)=9.006 E(NCS )=0.000 E(NOE )=85.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.962 E(kin)=35.118 temperature=1.977 | | Etotal =126.769 grad(E)=0.393 E(BOND)=23.987 E(ANGL)=25.134 | | E(DIHE)=5.588 E(IMPR)=5.641 E(VDW )=76.984 E(ELEC)=151.375 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=3.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18413.645 E(kin)=1774.804 temperature=99.919 | | Etotal =-20188.449 grad(E)=16.072 E(BOND)=1119.338 E(ANGL)=640.483 | | E(DIHE)=2850.757 E(IMPR)=145.585 E(VDW )=1658.316 E(ELEC)=-26700.413 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=88.438 | | 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)=-18428.629 E(kin)=1773.850 temperature=99.865 | | Etotal =-20202.479 grad(E)=15.812 E(BOND)=1115.034 E(ANGL)=618.974 | | E(DIHE)=2848.519 E(IMPR)=146.249 E(VDW )=1638.094 E(ELEC)=-26661.314 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=83.903 | | 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)=9.950 E(kin)=11.614 temperature=0.654 | | Etotal =15.400 grad(E)=0.169 E(BOND)=24.219 E(ANGL)=12.918 | | E(DIHE)=3.435 E(IMPR)=4.748 E(VDW )=21.148 E(ELEC)=33.670 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=2.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18339.241 E(kin)=1794.490 temperature=101.027 | | Etotal =-20133.731 grad(E)=16.009 E(BOND)=1118.463 E(ANGL)=623.471 | | E(DIHE)=2846.298 E(IMPR)=145.039 E(VDW )=1601.356 E(ELEC)=-26561.970 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=84.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.676 E(kin)=33.176 temperature=1.868 | | Etotal =116.993 grad(E)=0.369 E(BOND)=24.126 E(ANGL)=22.853 | | E(DIHE)=5.292 E(IMPR)=5.476 E(VDW )=70.757 E(ELEC)=144.080 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00606 0.01024 -0.00097 ang. mom. [amu A/ps] : 31213.97899 6677.84111 22458.53661 kin. ener. [Kcal/mol] : 0.05075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18844.764 E(kin)=1343.685 temperature=75.647 | | Etotal =-20188.449 grad(E)=16.072 E(BOND)=1119.338 E(ANGL)=640.483 | | E(DIHE)=2850.757 E(IMPR)=145.585 E(VDW )=1658.316 E(ELEC)=-26700.413 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=88.438 | | 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 823722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19346.166 E(kin)=1346.904 temperature=75.828 | | Etotal =-20693.070 grad(E)=13.946 E(BOND)=1012.856 E(ANGL)=516.805 | | E(DIHE)=2839.098 E(IMPR)=126.276 E(VDW )=1685.811 E(ELEC)=-26968.284 | | E(HARM)=0.000 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=84.479 | | 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)=-19154.460 E(kin)=1393.118 temperature=78.430 | | Etotal =-20547.578 grad(E)=14.372 E(BOND)=1038.203 E(ANGL)=548.158 | | E(DIHE)=2846.368 E(IMPR)=129.393 E(VDW )=1675.210 E(ELEC)=-26878.138 | | E(HARM)=0.000 E(CDIH)=8.007 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.359 E(kin)=32.065 temperature=1.805 | | Etotal =126.893 grad(E)=0.504 E(BOND)=22.237 E(ANGL)=28.283 | | E(DIHE)=4.571 E(IMPR)=4.178 E(VDW )=15.277 E(ELEC)=84.866 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19408.886 E(kin)=1353.111 temperature=76.178 | | Etotal =-20761.996 grad(E)=13.469 E(BOND)=1021.230 E(ANGL)=502.971 | | E(DIHE)=2843.895 E(IMPR)=128.016 E(VDW )=1746.855 E(ELEC)=-27099.398 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=83.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19363.661 E(kin)=1339.637 temperature=75.419 | | Etotal =-20703.298 grad(E)=13.865 E(BOND)=1019.432 E(ANGL)=518.730 | | E(DIHE)=2840.793 E(IMPR)=123.793 E(VDW )=1741.903 E(ELEC)=-27039.162 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=82.579 | | 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)=16.630 E(kin)=14.077 temperature=0.793 | | Etotal =26.892 grad(E)=0.246 E(BOND)=13.066 E(ANGL)=10.835 | | E(DIHE)=3.054 E(IMPR)=3.736 E(VDW )=21.459 E(ELEC)=42.086 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=2.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19259.060 E(kin)=1366.377 temperature=76.925 | | Etotal =-20625.438 grad(E)=14.118 E(BOND)=1028.818 E(ANGL)=533.444 | | E(DIHE)=2843.581 E(IMPR)=126.593 E(VDW )=1708.556 E(ELEC)=-26958.650 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=83.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.611 E(kin)=36.445 temperature=2.052 | | Etotal =120.311 grad(E)=0.471 E(BOND)=20.510 E(ANGL)=25.984 | | E(DIHE)=4.783 E(IMPR)=4.852 E(VDW )=38.196 E(ELEC)=104.733 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=3.301 | | 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 824349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19411.491 E(kin)=1326.303 temperature=74.669 | | Etotal =-20737.795 grad(E)=13.663 E(BOND)=992.915 E(ANGL)=516.682 | | E(DIHE)=2836.748 E(IMPR)=126.481 E(VDW )=1664.831 E(ELEC)=-26969.659 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=83.872 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19420.334 E(kin)=1331.809 temperature=74.979 | | Etotal =-20752.143 grad(E)=13.734 E(BOND)=1012.450 E(ANGL)=513.623 | | E(DIHE)=2843.711 E(IMPR)=124.069 E(VDW )=1710.346 E(ELEC)=-27047.115 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=82.134 | | 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)=4.058 E(kin)=12.189 temperature=0.686 | | Etotal =13.079 grad(E)=0.199 E(BOND)=12.387 E(ANGL)=8.463 | | E(DIHE)=3.570 E(IMPR)=3.480 E(VDW )=26.939 E(ELEC)=35.707 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=2.227 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19312.818 E(kin)=1354.855 temperature=76.276 | | Etotal =-20667.673 grad(E)=13.990 E(BOND)=1023.362 E(ANGL)=526.837 | | E(DIHE)=2843.624 E(IMPR)=125.752 E(VDW )=1709.153 E(ELEC)=-26988.138 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=83.312 | | 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)=143.902 E(kin)=34.649 temperature=1.951 | | Etotal =115.215 grad(E)=0.440 E(BOND)=19.777 E(ANGL)=23.691 | | E(DIHE)=4.416 E(IMPR)=4.599 E(VDW )=34.860 E(ELEC)=97.349 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19359.994 E(kin)=1317.255 temperature=74.159 | | Etotal =-20677.250 grad(E)=14.138 E(BOND)=1020.992 E(ANGL)=550.403 | | E(DIHE)=2837.803 E(IMPR)=125.072 E(VDW )=1670.343 E(ELEC)=-26969.059 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=80.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19384.926 E(kin)=1326.167 temperature=74.661 | | Etotal =-20711.093 grad(E)=13.826 E(BOND)=1008.294 E(ANGL)=518.117 | | E(DIHE)=2840.603 E(IMPR)=120.336 E(VDW )=1652.606 E(ELEC)=-26942.954 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=83.602 | | 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)=12.324 E(kin)=8.687 temperature=0.489 | | Etotal =14.830 grad(E)=0.113 E(BOND)=11.876 E(ANGL)=12.034 | | E(DIHE)=2.722 E(IMPR)=4.853 E(VDW )=13.841 E(ELEC)=13.663 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=2.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19330.845 E(kin)=1347.683 temperature=75.872 | | Etotal =-20678.528 grad(E)=13.949 E(BOND)=1019.595 E(ANGL)=524.657 | | E(DIHE)=2842.869 E(IMPR)=124.398 E(VDW )=1695.016 E(ELEC)=-26976.842 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=83.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.622 E(kin)=32.766 temperature=1.845 | | Etotal =101.805 grad(E)=0.392 E(BOND)=19.266 E(ANGL)=21.712 | | E(DIHE)=4.265 E(IMPR)=5.220 E(VDW )=39.483 E(ELEC)=86.816 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=2.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.01488 0.01158 -0.01921 ang. mom. [amu A/ps] : -15412.71973 131360.19905 -19927.24167 kin. ener. [Kcal/mol] : 0.25806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19785.066 E(kin)=892.183 temperature=50.228 | | Etotal =-20677.250 grad(E)=14.138 E(BOND)=1020.992 E(ANGL)=550.403 | | E(DIHE)=2837.803 E(IMPR)=125.072 E(VDW )=1670.343 E(ELEC)=-26969.059 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=80.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 825737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20302.708 E(kin)=902.106 temperature=50.787 | | Etotal =-21204.815 grad(E)=11.475 E(BOND)=897.286 E(ANGL)=440.984 | | E(DIHE)=2836.655 E(IMPR)=106.799 E(VDW )=1719.108 E(ELEC)=-27294.945 | | E(HARM)=0.000 E(CDIH)=8.489 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20110.737 E(kin)=950.988 temperature=53.539 | | Etotal =-21061.725 grad(E)=11.961 E(BOND)=924.949 E(ANGL)=446.194 | | E(DIHE)=2838.229 E(IMPR)=104.951 E(VDW )=1658.222 E(ELEC)=-27121.414 | | E(HARM)=0.000 E(CDIH)=7.801 E(NCS )=0.000 E(NOE )=79.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.799 E(kin)=35.396 temperature=1.993 | | Etotal =132.397 grad(E)=0.584 E(BOND)=22.352 E(ANGL)=26.082 | | E(DIHE)=2.086 E(IMPR)=5.044 E(VDW )=21.862 E(ELEC)=101.309 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 825851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20366.757 E(kin)=894.990 temperature=50.386 | | Etotal =-21261.747 grad(E)=11.027 E(BOND)=914.799 E(ANGL)=402.648 | | E(DIHE)=2832.563 E(IMPR)=103.758 E(VDW )=1859.324 E(ELEC)=-27467.838 | | E(HARM)=0.000 E(CDIH)=8.831 E(NCS )=0.000 E(NOE )=84.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20340.545 E(kin)=895.478 temperature=50.414 | | Etotal =-21236.022 grad(E)=11.270 E(BOND)=906.473 E(ANGL)=422.291 | | E(DIHE)=2835.622 E(IMPR)=103.581 E(VDW )=1807.117 E(ELEC)=-27401.694 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=82.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.264 E(kin)=11.472 temperature=0.646 | | Etotal =18.805 grad(E)=0.212 E(BOND)=13.503 E(ANGL)=10.694 | | E(DIHE)=2.678 E(IMPR)=3.469 E(VDW )=38.138 E(ELEC)=50.305 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=1.624 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20225.641 E(kin)=923.233 temperature=51.976 | | Etotal =-21148.874 grad(E)=11.616 E(BOND)=915.711 E(ANGL)=434.243 | | E(DIHE)=2836.926 E(IMPR)=104.266 E(VDW )=1732.670 E(ELEC)=-27261.554 | | E(HARM)=0.000 E(CDIH)=8.068 E(NCS )=0.000 E(NOE )=80.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.122 E(kin)=38.244 temperature=2.153 | | Etotal =128.593 grad(E)=0.559 E(BOND)=20.647 E(ANGL)=23.241 | | E(DIHE)=2.732 E(IMPR)=4.382 E(VDW )=80.676 E(ELEC)=161.358 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=2.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20353.304 E(kin)=892.281 temperature=50.234 | | Etotal =-21245.585 grad(E)=11.229 E(BOND)=900.705 E(ANGL)=417.996 | | E(DIHE)=2832.263 E(IMPR)=105.623 E(VDW )=1788.714 E(ELEC)=-27376.185 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=75.872 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20366.348 E(kin)=886.561 temperature=49.912 | | Etotal =-21252.908 grad(E)=11.198 E(BOND)=907.184 E(ANGL)=418.917 | | E(DIHE)=2829.347 E(IMPR)=104.396 E(VDW )=1824.504 E(ELEC)=-27426.354 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=81.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.825 E(kin)=8.419 temperature=0.474 | | Etotal =11.321 grad(E)=0.121 E(BOND)=12.396 E(ANGL)=6.174 | | E(DIHE)=2.422 E(IMPR)=3.226 E(VDW )=21.420 E(ELEC)=30.961 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=2.921 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20272.543 E(kin)=911.009 temperature=51.288 | | Etotal =-21183.552 grad(E)=11.477 E(BOND)=912.868 E(ANGL)=429.134 | | E(DIHE)=2834.400 E(IMPR)=104.309 E(VDW )=1763.281 E(ELEC)=-27316.487 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=80.938 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.384 E(kin)=36.021 temperature=2.028 | | Etotal =116.069 grad(E)=0.502 E(BOND)=18.750 E(ANGL)=20.615 | | E(DIHE)=4.438 E(IMPR)=4.034 E(VDW )=79.788 E(ELEC)=153.988 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=2.627 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 827419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20335.325 E(kin)=875.083 temperature=49.266 | | Etotal =-21210.408 grad(E)=11.550 E(BOND)=913.339 E(ANGL)=448.760 | | E(DIHE)=2826.531 E(IMPR)=108.322 E(VDW )=1740.859 E(ELEC)=-27344.349 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=88.601 | | 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)=-20345.749 E(kin)=885.908 temperature=49.875 | | Etotal =-21231.657 grad(E)=11.253 E(BOND)=906.756 E(ANGL)=425.012 | | E(DIHE)=2834.348 E(IMPR)=104.744 E(VDW )=1762.650 E(ELEC)=-27356.322 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=83.540 | | 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)=6.165 E(kin)=8.652 temperature=0.487 | | Etotal =10.793 grad(E)=0.173 E(BOND)=8.071 E(ANGL)=10.206 | | E(DIHE)=3.038 E(IMPR)=3.157 E(VDW )=17.338 E(ELEC)=17.393 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20290.845 E(kin)=904.734 temperature=50.935 | | Etotal =-21195.578 grad(E)=11.421 E(BOND)=911.340 E(ANGL)=428.104 | | E(DIHE)=2834.387 E(IMPR)=104.418 E(VDW )=1763.123 E(ELEC)=-27326.446 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=81.588 | | 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)=131.552 E(kin)=33.317 temperature=1.876 | | Etotal =102.796 grad(E)=0.454 E(BOND)=16.940 E(ANGL)=18.654 | | E(DIHE)=4.133 E(IMPR)=3.838 E(VDW )=69.641 E(ELEC)=134.750 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=3.025 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> angle (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 5959 SELRPN: 979 atoms have been selected out of 5959 SELRPN: 979 atoms have been selected out of 5959 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 SELRPN: 5959 atoms have been selected out of 5959 PARRDR> !VAL: stereo CB PARRDR> improper (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 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 SELRPN: 10 atoms have been selected out of 5959 PARRDR> !THR: stereo CB PARRDR> improper (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 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 SELRPN: 7 atoms have been selected out of 5959 PARRDR> !LEU: stereo CG PARRDR> improper (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 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 SELRPN: 12 atoms have been selected out of 5959 PARRDR> !ILE: chirality CB PARRDR> improper (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 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 SELRPN: 5 atoms have been selected out of 5959 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 119 atoms have been selected out of 5959 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 SELRPN: 124 atoms have been selected out of 5959 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5959 atoms have been selected out of 5959 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17877 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : -0.01046 0.00554 0.01020 ang. mom. [amu A/ps] : 33858.19723-187797.71888 -71849.51347 kin. ener. [Kcal/mol] : 0.08691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20760.287 E(kin)=450.120 temperature=25.341 | | Etotal =-21210.408 grad(E)=11.550 E(BOND)=913.339 E(ANGL)=448.760 | | E(DIHE)=2826.531 E(IMPR)=108.322 E(VDW )=1740.859 E(ELEC)=-27344.349 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=88.601 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21248.105 E(kin)=464.240 temperature=26.136 | | Etotal =-21712.345 grad(E)=8.022 E(BOND)=805.202 E(ANGL)=331.136 | | E(DIHE)=2824.191 E(IMPR)=83.921 E(VDW )=1779.941 E(ELEC)=-27623.256 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=79.498 | | 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)=-21076.366 E(kin)=503.440 temperature=28.343 | | Etotal =-21579.807 grad(E)=8.725 E(BOND)=817.726 E(ANGL)=352.250 | | E(DIHE)=2825.432 E(IMPR)=89.653 E(VDW )=1732.365 E(ELEC)=-27485.849 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=81.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.049 E(kin)=35.192 temperature=1.981 | | Etotal =118.098 grad(E)=0.727 E(BOND)=19.931 E(ANGL)=25.350 | | E(DIHE)=1.179 E(IMPR)=4.113 E(VDW )=23.823 E(ELEC)=88.034 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=2.299 | | 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 828096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21313.987 E(kin)=447.201 temperature=25.177 | | Etotal =-21761.188 grad(E)=7.579 E(BOND)=810.450 E(ANGL)=302.989 | | E(DIHE)=2830.580 E(IMPR)=82.444 E(VDW )=1907.428 E(ELEC)=-27784.172 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=81.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21287.500 E(kin)=451.501 temperature=25.419 | | Etotal =-21739.001 grad(E)=7.866 E(BOND)=801.049 E(ANGL)=325.538 | | E(DIHE)=2824.333 E(IMPR)=83.968 E(VDW )=1855.398 E(ELEC)=-27715.401 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=79.285 | | 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)=17.865 E(kin)=9.405 temperature=0.529 | | Etotal =18.092 grad(E)=0.260 E(BOND)=10.766 E(ANGL)=8.558 | | E(DIHE)=2.339 E(IMPR)=1.770 E(VDW )=38.343 E(ELEC)=50.012 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21181.933 E(kin)=477.471 temperature=26.881 | | Etotal =-21659.404 grad(E)=8.295 E(BOND)=809.387 E(ANGL)=338.894 | | E(DIHE)=2824.883 E(IMPR)=86.811 E(VDW )=1793.882 E(ELEC)=-27600.625 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=80.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.714 E(kin)=36.577 temperature=2.059 | | Etotal =116.073 grad(E)=0.694 E(BOND)=18.058 E(ANGL)=23.159 | | E(DIHE)=1.932 E(IMPR)=4.255 E(VDW )=69.305 E(ELEC)=135.275 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=2.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21303.016 E(kin)=448.028 temperature=25.223 | | Etotal =-21751.045 grad(E)=7.740 E(BOND)=794.396 E(ANGL)=320.349 | | E(DIHE)=2826.128 E(IMPR)=81.077 E(VDW )=1801.457 E(ELEC)=-27661.006 | | E(HARM)=0.000 E(CDIH)=8.186 E(NCS )=0.000 E(NOE )=78.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21312.001 E(kin)=442.849 temperature=24.932 | | Etotal =-21754.850 grad(E)=7.765 E(BOND)=796.684 E(ANGL)=320.204 | | E(DIHE)=2827.439 E(IMPR)=82.103 E(VDW )=1856.646 E(ELEC)=-27724.215 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=79.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.076 E(kin)=6.527 temperature=0.367 | | Etotal =7.754 grad(E)=0.170 E(BOND)=8.612 E(ANGL)=4.825 | | E(DIHE)=1.715 E(IMPR)=1.818 E(VDW )=28.592 E(ELEC)=33.317 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21225.289 E(kin)=465.930 temperature=26.231 | | Etotal =-21691.219 grad(E)=8.119 E(BOND)=805.153 E(ANGL)=332.664 | | E(DIHE)=2825.735 E(IMPR)=85.241 E(VDW )=1814.803 E(ELEC)=-27641.822 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=80.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.038 E(kin)=34.242 temperature=1.928 | | Etotal =105.007 grad(E)=0.627 E(BOND)=16.673 E(ANGL)=21.046 | | E(DIHE)=2.218 E(IMPR)=4.254 E(VDW )=65.955 E(ELEC)=126.348 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=2.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21256.510 E(kin)=430.338 temperature=24.227 | | Etotal =-21686.848 grad(E)=8.293 E(BOND)=818.167 E(ANGL)=343.373 | | E(DIHE)=2826.754 E(IMPR)=80.551 E(VDW )=1792.792 E(ELEC)=-27632.622 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=76.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21285.614 E(kin)=438.276 temperature=24.674 | | Etotal =-21723.891 grad(E)=7.880 E(BOND)=798.091 E(ANGL)=321.169 | | E(DIHE)=2826.626 E(IMPR)=80.831 E(VDW )=1789.057 E(ELEC)=-27625.677 | | E(HARM)=0.000 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=77.964 | | 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)=14.587 E(kin)=6.214 temperature=0.350 | | Etotal =17.810 grad(E)=0.187 E(BOND)=9.285 E(ANGL)=8.171 | | E(DIHE)=1.645 E(IMPR)=2.001 E(VDW )=3.846 E(ELEC)=15.366 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=1.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21240.370 E(kin)=459.017 temperature=25.842 | | Etotal =-21699.387 grad(E)=8.059 E(BOND)=803.387 E(ANGL)=329.790 | | E(DIHE)=2825.957 E(IMPR)=84.139 E(VDW )=1808.367 E(ELEC)=-27637.786 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=79.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.894 E(kin)=32.131 temperature=1.809 | | Etotal =92.462 grad(E)=0.561 E(BOND)=15.472 E(ANGL)=19.330 | | E(DIHE)=2.125 E(IMPR)=4.269 E(VDW )=58.228 E(ELEC)=109.913 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=2.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 39.82023 4.94088 25.51132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17877 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21686.848 grad(E)=8.293 E(BOND)=818.167 E(ANGL)=343.373 | | E(DIHE)=2826.754 E(IMPR)=80.551 E(VDW )=1792.792 E(ELEC)=-27632.622 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=76.320 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21695.021 grad(E)=8.054 E(BOND)=814.302 E(ANGL)=339.630 | | E(DIHE)=2826.760 E(IMPR)=79.880 E(VDW )=1792.684 E(ELEC)=-27632.410 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=76.328 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21757.770 grad(E)=6.039 E(BOND)=783.461 E(ANGL)=311.240 | | E(DIHE)=2826.843 E(IMPR)=75.263 E(VDW )=1791.791 E(ELEC)=-27630.506 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=76.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21829.964 grad(E)=4.589 E(BOND)=735.446 E(ANGL)=282.296 | | E(DIHE)=2827.388 E(IMPR)=75.731 E(VDW )=1790.087 E(ELEC)=-27625.322 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=76.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.900 grad(E)=7.398 E(BOND)=709.509 E(ANGL)=274.640 | | E(DIHE)=2827.059 E(IMPR)=92.697 E(VDW )=1787.964 E(ELEC)=-27624.244 | | E(HARM)=0.000 E(CDIH)=7.726 E(NCS )=0.000 E(NOE )=76.749 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21857.494 grad(E)=4.334 E(BOND)=716.622 E(ANGL)=276.757 | | E(DIHE)=2827.138 E(IMPR)=73.499 E(VDW )=1788.696 E(ELEC)=-27624.644 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=76.705 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21891.196 grad(E)=2.392 E(BOND)=701.419 E(ANGL)=267.937 | | E(DIHE)=2826.944 E(IMPR)=67.191 E(VDW )=1786.702 E(ELEC)=-27625.800 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=76.745 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.580 grad(E)=2.812 E(BOND)=699.115 E(ANGL)=265.451 | | E(DIHE)=2826.914 E(IMPR)=68.318 E(VDW )=1785.673 E(ELEC)=-27626.491 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=76.779 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21907.890 grad(E)=3.635 E(BOND)=695.465 E(ANGL)=262.228 | | E(DIHE)=2826.950 E(IMPR)=69.298 E(VDW )=1783.679 E(ELEC)=-27629.890 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=76.792 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21909.115 grad(E)=2.688 E(BOND)=695.780 E(ANGL)=262.622 | | E(DIHE)=2826.909 E(IMPR)=66.134 E(VDW )=1784.132 E(ELEC)=-27629.079 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=76.786 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21922.600 grad(E)=2.356 E(BOND)=691.903 E(ANGL)=259.249 | | E(DIHE)=2826.996 E(IMPR)=65.318 E(VDW )=1782.257 E(ELEC)=-27632.676 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=76.792 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21923.040 grad(E)=2.806 E(BOND)=691.591 E(ANGL)=258.816 | | E(DIHE)=2827.032 E(IMPR)=66.741 E(VDW )=1781.878 E(ELEC)=-27633.454 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=76.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21941.925 grad(E)=1.756 E(BOND)=688.768 E(ANGL)=254.379 | | E(DIHE)=2826.864 E(IMPR)=62.775 E(VDW )=1779.404 E(ELEC)=-27638.469 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=76.810 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21944.668 grad(E)=2.243 E(BOND)=689.711 E(ANGL)=253.410 | | E(DIHE)=2826.860 E(IMPR)=63.970 E(VDW )=1778.231 E(ELEC)=-27641.235 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=76.838 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21959.490 grad(E)=2.459 E(BOND)=688.124 E(ANGL)=248.690 | | E(DIHE)=2826.446 E(IMPR)=64.987 E(VDW )=1775.935 E(ELEC)=-27647.971 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=76.804 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21959.568 grad(E)=2.644 E(BOND)=688.330 E(ANGL)=248.502 | | E(DIHE)=2826.419 E(IMPR)=65.589 E(VDW )=1775.783 E(ELEC)=-27648.492 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=76.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21973.896 grad(E)=2.838 E(BOND)=690.832 E(ANGL)=244.961 | | E(DIHE)=2826.074 E(IMPR)=65.829 E(VDW )=1773.397 E(ELEC)=-27659.259 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=76.858 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21973.917 grad(E)=2.731 E(BOND)=690.626 E(ANGL)=245.021 | | E(DIHE)=2826.084 E(IMPR)=65.475 E(VDW )=1773.470 E(ELEC)=-27658.862 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=76.855 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21990.755 grad(E)=2.404 E(BOND)=691.894 E(ANGL)=242.639 | | E(DIHE)=2825.773 E(IMPR)=65.622 E(VDW )=1771.215 E(ELEC)=-27672.202 | | E(HARM)=0.000 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=77.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21991.278 grad(E)=2.851 E(BOND)=692.868 E(ANGL)=242.713 | | E(DIHE)=2825.727 E(IMPR)=67.222 E(VDW )=1770.857 E(ELEC)=-27675.000 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=77.111 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21999.634 grad(E)=3.947 E(BOND)=697.913 E(ANGL)=243.283 | | E(DIHE)=2825.263 E(IMPR)=71.921 E(VDW )=1768.974 E(ELEC)=-27691.529 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=77.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22002.712 grad(E)=2.411 E(BOND)=695.051 E(ANGL)=242.510 | | E(DIHE)=2825.396 E(IMPR)=66.312 E(VDW )=1769.454 E(ELEC)=-27685.887 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=77.328 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22013.772 grad(E)=1.448 E(BOND)=695.698 E(ANGL)=240.903 | | E(DIHE)=2825.059 E(IMPR)=64.065 E(VDW )=1768.523 E(ELEC)=-27692.522 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=77.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22015.346 grad(E)=1.811 E(BOND)=697.491 E(ANGL)=240.696 | | E(DIHE)=2824.896 E(IMPR)=64.971 E(VDW )=1768.170 E(ELEC)=-27696.138 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=77.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22022.259 grad(E)=1.962 E(BOND)=697.374 E(ANGL)=238.831 | | E(DIHE)=2824.664 E(IMPR)=64.515 E(VDW )=1767.563 E(ELEC)=-27699.752 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=77.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22022.265 grad(E)=1.906 E(BOND)=697.332 E(ANGL)=238.856 | | E(DIHE)=2824.669 E(IMPR)=64.407 E(VDW )=1767.576 E(ELEC)=-27699.651 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=77.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22028.801 grad(E)=2.031 E(BOND)=696.400 E(ANGL)=237.510 | | E(DIHE)=2824.518 E(IMPR)=64.074 E(VDW )=1767.141 E(ELEC)=-27702.926 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=77.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22028.821 grad(E)=1.921 E(BOND)=696.383 E(ANGL)=237.540 | | E(DIHE)=2824.525 E(IMPR)=63.845 E(VDW )=1767.156 E(ELEC)=-27702.754 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=77.417 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22038.154 grad(E)=1.316 E(BOND)=694.388 E(ANGL)=236.772 | | E(DIHE)=2824.406 E(IMPR)=62.158 E(VDW )=1766.736 E(ELEC)=-27707.082 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=77.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22040.190 grad(E)=1.794 E(BOND)=694.323 E(ANGL)=237.206 | | E(DIHE)=2824.378 E(IMPR)=63.029 E(VDW )=1766.625 E(ELEC)=-27710.253 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=77.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22049.886 grad(E)=1.652 E(BOND)=692.365 E(ANGL)=237.703 | | E(DIHE)=2823.895 E(IMPR)=63.500 E(VDW )=1766.563 E(ELEC)=-27718.349 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=77.262 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22049.890 grad(E)=1.616 E(BOND)=692.334 E(ANGL)=237.653 | | E(DIHE)=2823.904 E(IMPR)=63.399 E(VDW )=1766.557 E(ELEC)=-27718.174 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=77.263 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22049.934 grad(E)=3.690 E(BOND)=691.618 E(ANGL)=237.379 | | E(DIHE)=2823.657 E(IMPR)=69.103 E(VDW )=1767.097 E(ELEC)=-27722.957 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=77.161 | | 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= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-22053.823 grad(E)=1.669 E(BOND)=691.270 E(ANGL)=237.192 | | E(DIHE)=2823.769 E(IMPR)=63.469 E(VDW )=1766.765 E(ELEC)=-27720.575 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=77.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22058.862 grad(E)=1.118 E(BOND)=689.930 E(ANGL)=236.144 | | E(DIHE)=2823.690 E(IMPR)=62.552 E(VDW )=1767.099 E(ELEC)=-27722.384 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=77.155 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22059.295 grad(E)=1.414 E(BOND)=689.799 E(ANGL)=235.984 | | E(DIHE)=2823.669 E(IMPR)=63.030 E(VDW )=1767.267 E(ELEC)=-27723.089 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=77.136 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22064.966 grad(E)=1.213 E(BOND)=688.818 E(ANGL)=234.980 | | E(DIHE)=2823.515 E(IMPR)=62.833 E(VDW )=1767.671 E(ELEC)=-27726.774 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=77.081 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22066.392 grad(E)=1.873 E(BOND)=688.914 E(ANGL)=234.730 | | E(DIHE)=2823.423 E(IMPR)=64.219 E(VDW )=1768.105 E(ELEC)=-27729.750 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=77.045 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22070.830 grad(E)=2.177 E(BOND)=691.573 E(ANGL)=235.649 | | E(DIHE)=2823.310 E(IMPR)=65.204 E(VDW )=1769.230 E(ELEC)=-27739.659 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=76.880 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22071.554 grad(E)=1.503 E(BOND)=690.535 E(ANGL)=235.130 | | E(DIHE)=2823.332 E(IMPR)=63.657 E(VDW )=1768.874 E(ELEC)=-27736.967 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=76.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22076.419 grad(E)=1.061 E(BOND)=691.533 E(ANGL)=235.045 | | E(DIHE)=2823.359 E(IMPR)=63.019 E(VDW )=1769.453 E(ELEC)=-27742.558 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=76.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22077.674 grad(E)=1.492 E(BOND)=693.127 E(ANGL)=235.476 | | E(DIHE)=2823.417 E(IMPR)=63.825 E(VDW )=1770.021 E(ELEC)=-27747.167 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=76.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22082.913 grad(E)=1.699 E(BOND)=695.185 E(ANGL)=235.471 | | E(DIHE)=2823.470 E(IMPR)=63.642 E(VDW )=1771.419 E(ELEC)=-27755.356 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=76.272 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22082.995 grad(E)=1.503 E(BOND)=694.796 E(ANGL)=235.375 | | E(DIHE)=2823.457 E(IMPR)=63.293 E(VDW )=1771.245 E(ELEC)=-27754.454 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=76.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-22086.916 grad(E)=1.844 E(BOND)=695.198 E(ANGL)=234.083 | | E(DIHE)=2823.435 E(IMPR)=63.957 E(VDW )=1772.662 E(ELEC)=-27759.364 | | E(HARM)=0.000 E(CDIH)=7.086 E(NCS )=0.000 E(NOE )=76.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-22087.208 grad(E)=1.425 E(BOND)=694.888 E(ANGL)=234.207 | | E(DIHE)=2823.432 E(IMPR)=63.129 E(VDW )=1772.339 E(ELEC)=-27758.346 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=76.085 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22091.396 grad(E)=1.257 E(BOND)=694.884 E(ANGL)=233.089 | | E(DIHE)=2823.284 E(IMPR)=62.571 E(VDW )=1773.333 E(ELEC)=-27761.737 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=75.959 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22091.449 grad(E)=1.403 E(BOND)=695.004 E(ANGL)=233.021 | | E(DIHE)=2823.269 E(IMPR)=62.759 E(VDW )=1773.470 E(ELEC)=-27762.160 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=75.944 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22093.975 grad(E)=1.846 E(BOND)=695.816 E(ANGL)=233.008 | | E(DIHE)=2823.236 E(IMPR)=63.603 E(VDW )=1774.407 E(ELEC)=-27767.339 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=75.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-22094.421 grad(E)=1.272 E(BOND)=695.419 E(ANGL)=232.896 | | E(DIHE)=2823.238 E(IMPR)=62.542 E(VDW )=1774.123 E(ELEC)=-27765.898 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=75.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22098.037 grad(E)=0.878 E(BOND)=695.656 E(ANGL)=233.172 | | E(DIHE)=2823.244 E(IMPR)=62.022 E(VDW )=1774.482 E(ELEC)=-27769.889 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=75.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-22099.139 grad(E)=1.210 E(BOND)=696.642 E(ANGL)=233.922 | | E(DIHE)=2823.273 E(IMPR)=62.428 E(VDW )=1774.893 E(ELEC)=-27773.609 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=75.984 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-22103.215 grad(E)=1.593 E(BOND)=695.718 E(ANGL)=233.234 | | E(DIHE)=2823.199 E(IMPR)=63.513 E(VDW )=1775.784 E(ELEC)=-27777.939 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=76.071 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22103.224 grad(E)=1.520 E(BOND)=695.716 E(ANGL)=233.234 | | E(DIHE)=2823.201 E(IMPR)=63.355 E(VDW )=1775.738 E(ELEC)=-27777.744 | | E(HARM)=0.000 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=76.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22106.489 grad(E)=1.404 E(BOND)=694.587 E(ANGL)=232.581 | | E(DIHE)=2823.132 E(IMPR)=63.486 E(VDW )=1776.726 E(ELEC)=-27780.343 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=76.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22106.626 grad(E)=1.143 E(BOND)=694.633 E(ANGL)=232.592 | | E(DIHE)=2823.139 E(IMPR)=63.052 E(VDW )=1776.543 E(ELEC)=-27779.911 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=76.157 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.349 grad(E)=0.755 E(BOND)=693.317 E(ANGL)=232.131 | | E(DIHE)=2823.096 E(IMPR)=62.469 E(VDW )=1777.095 E(ELEC)=-27780.857 | | E(HARM)=0.000 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=76.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22109.912 grad(E)=1.004 E(BOND)=692.776 E(ANGL)=232.052 | | E(DIHE)=2823.079 E(IMPR)=62.719 E(VDW )=1777.521 E(ELEC)=-27781.520 | | E(HARM)=0.000 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=76.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22112.387 grad(E)=1.200 E(BOND)=692.707 E(ANGL)=232.462 | | E(DIHE)=2822.924 E(IMPR)=62.568 E(VDW )=1778.624 E(ELEC)=-27785.182 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=76.359 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22112.389 grad(E)=1.172 E(BOND)=692.694 E(ANGL)=232.443 | | E(DIHE)=2822.927 E(IMPR)=62.540 E(VDW )=1778.598 E(ELEC)=-27785.100 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=76.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22114.105 grad(E)=1.401 E(BOND)=693.753 E(ANGL)=233.099 | | E(DIHE)=2822.835 E(IMPR)=62.784 E(VDW )=1779.946 E(ELEC)=-27790.070 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=76.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22114.284 grad(E)=1.036 E(BOND)=693.416 E(ANGL)=232.884 | | E(DIHE)=2822.853 E(IMPR)=62.310 E(VDW )=1779.619 E(ELEC)=-27788.904 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=76.407 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22116.596 grad(E)=0.715 E(BOND)=693.957 E(ANGL)=232.862 | | E(DIHE)=2822.804 E(IMPR)=61.828 E(VDW )=1780.582 E(ELEC)=-27792.229 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=76.452 | | 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-22117.658 grad(E)=0.945 E(BOND)=695.292 E(ANGL)=233.287 | | E(DIHE)=2822.763 E(IMPR)=61.894 E(VDW )=1781.876 E(ELEC)=-27796.473 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=76.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-22120.645 grad(E)=1.031 E(BOND)=695.173 E(ANGL)=232.368 | | E(DIHE)=2822.413 E(IMPR)=62.190 E(VDW )=1784.040 E(ELEC)=-27800.804 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=76.677 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22120.659 grad(E)=1.103 E(BOND)=695.230 E(ANGL)=232.345 | | E(DIHE)=2822.390 E(IMPR)=62.294 E(VDW )=1784.204 E(ELEC)=-27801.119 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=76.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22121.632 grad(E)=1.779 E(BOND)=695.239 E(ANGL)=231.765 | | E(DIHE)=2822.172 E(IMPR)=63.646 E(VDW )=1786.817 E(ELEC)=-27805.427 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=76.878 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22122.450 grad(E)=0.962 E(BOND)=695.031 E(ANGL)=231.856 | | E(DIHE)=2822.254 E(IMPR)=62.276 E(VDW )=1785.739 E(ELEC)=-27803.693 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=76.799 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22124.434 grad(E)=0.672 E(BOND)=695.057 E(ANGL)=231.747 | | E(DIHE)=2822.295 E(IMPR)=62.055 E(VDW )=1786.945 E(ELEC)=-27806.529 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=76.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22125.001 grad(E)=0.933 E(BOND)=695.461 E(ANGL)=231.896 | | E(DIHE)=2822.346 E(IMPR)=62.360 E(VDW )=1788.059 E(ELEC)=-27809.056 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=76.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22126.910 grad(E)=1.331 E(BOND)=696.518 E(ANGL)=232.375 | | E(DIHE)=2822.273 E(IMPR)=62.984 E(VDW )=1790.336 E(ELEC)=-27815.262 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=76.927 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-22126.999 grad(E)=1.087 E(BOND)=696.251 E(ANGL)=232.236 | | E(DIHE)=2822.281 E(IMPR)=62.612 E(VDW )=1789.929 E(ELEC)=-27814.184 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=76.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.934 grad(E)=1.001 E(BOND)=696.947 E(ANGL)=232.536 | | E(DIHE)=2822.096 E(IMPR)=62.639 E(VDW )=1791.917 E(ELEC)=-27818.939 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=76.916 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22128.936 grad(E)=0.970 E(BOND)=696.913 E(ANGL)=232.519 | | E(DIHE)=2822.102 E(IMPR)=62.600 E(VDW )=1791.855 E(ELEC)=-27818.793 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=76.916 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22130.907 grad(E)=0.739 E(BOND)=696.525 E(ANGL)=232.267 | | E(DIHE)=2821.925 E(IMPR)=62.288 E(VDW )=1793.505 E(ELEC)=-27821.259 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=76.875 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-22131.071 grad(E)=0.951 E(BOND)=696.520 E(ANGL)=232.265 | | E(DIHE)=2821.867 E(IMPR)=62.487 E(VDW )=1794.154 E(ELEC)=-27822.201 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=76.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-22132.879 grad(E)=1.058 E(BOND)=695.354 E(ANGL)=231.745 | | E(DIHE)=2821.722 E(IMPR)=62.782 E(VDW )=1796.579 E(ELEC)=-27824.755 | | E(HARM)=0.000 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=76.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22132.906 grad(E)=0.939 E(BOND)=695.436 E(ANGL)=231.771 | | E(DIHE)=2821.736 E(IMPR)=62.611 E(VDW )=1796.313 E(ELEC)=-27824.481 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=76.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22134.971 grad(E)=0.702 E(BOND)=694.676 E(ANGL)=231.609 | | E(DIHE)=2821.669 E(IMPR)=62.397 E(VDW )=1798.544 E(ELEC)=-27827.447 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=76.743 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22135.024 grad(E)=0.815 E(BOND)=694.626 E(ANGL)=231.638 | | E(DIHE)=2821.664 E(IMPR)=62.516 E(VDW )=1798.973 E(ELEC)=-27828.002 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=76.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-22136.730 grad(E)=0.890 E(BOND)=694.731 E(ANGL)=231.972 | | E(DIHE)=2821.556 E(IMPR)=62.632 E(VDW )=1800.975 E(ELEC)=-27832.157 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=76.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22136.738 grad(E)=0.953 E(BOND)=694.769 E(ANGL)=232.017 | | E(DIHE)=2821.549 E(IMPR)=62.702 E(VDW )=1801.126 E(ELEC)=-27832.463 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=76.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22137.830 grad(E)=1.106 E(BOND)=695.320 E(ANGL)=232.529 | | E(DIHE)=2821.441 E(IMPR)=62.868 E(VDW )=1803.366 E(ELEC)=-27836.900 | | E(HARM)=0.000 E(CDIH)=6.821 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-22137.996 grad(E)=0.771 E(BOND)=695.092 E(ANGL)=232.338 | | E(DIHE)=2821.467 E(IMPR)=62.518 E(VDW )=1802.760 E(ELEC)=-27835.719 | | E(HARM)=0.000 E(CDIH)=6.823 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22139.290 grad(E)=0.580 E(BOND)=694.910 E(ANGL)=232.162 | | E(DIHE)=2821.414 E(IMPR)=62.313 E(VDW )=1803.831 E(ELEC)=-27837.370 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=76.704 | | 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= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-22139.933 grad(E)=0.879 E(BOND)=695.019 E(ANGL)=232.150 | | E(DIHE)=2821.357 E(IMPR)=62.497 E(VDW )=1805.320 E(ELEC)=-27839.604 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=76.681 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-22140.816 grad(E)=1.504 E(BOND)=695.500 E(ANGL)=231.845 | | E(DIHE)=2821.401 E(IMPR)=63.127 E(VDW )=1807.884 E(ELEC)=-27843.736 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=76.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-22141.187 grad(E)=0.925 E(BOND)=695.232 E(ANGL)=231.884 | | E(DIHE)=2821.383 E(IMPR)=62.414 E(VDW )=1806.967 E(ELEC)=-27842.284 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=76.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22142.847 grad(E)=0.593 E(BOND)=695.715 E(ANGL)=231.614 | | E(DIHE)=2821.502 E(IMPR)=62.045 E(VDW )=1808.627 E(ELEC)=-27845.516 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=76.606 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22143.041 grad(E)=0.757 E(BOND)=696.116 E(ANGL)=231.588 | | E(DIHE)=2821.568 E(IMPR)=62.155 E(VDW )=1809.436 E(ELEC)=-27847.054 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=76.592 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22144.666 grad(E)=0.548 E(BOND)=696.995 E(ANGL)=231.814 | | E(DIHE)=2821.628 E(IMPR)=62.015 E(VDW )=1811.202 E(ELEC)=-27851.426 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=76.574 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-22144.845 grad(E)=0.718 E(BOND)=697.565 E(ANGL)=232.031 | | E(DIHE)=2821.668 E(IMPR)=62.200 E(VDW )=1812.031 E(ELEC)=-27853.429 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=76.567 | | 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= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-22146.392 grad(E)=0.860 E(BOND)=698.006 E(ANGL)=232.407 | | E(DIHE)=2821.592 E(IMPR)=62.328 E(VDW )=1814.654 E(ELEC)=-27858.335 | | E(HARM)=0.000 E(CDIH)=6.382 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22146.396 grad(E)=0.817 E(BOND)=697.961 E(ANGL)=232.374 | | E(DIHE)=2821.595 E(IMPR)=62.283 E(VDW )=1814.522 E(ELEC)=-27858.092 | | E(HARM)=0.000 E(CDIH)=6.389 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-22146.972 grad(E)=1.391 E(BOND)=698.089 E(ANGL)=232.302 | | E(DIHE)=2821.577 E(IMPR)=62.973 E(VDW )=1817.062 E(ELEC)=-27861.891 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=76.583 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-22147.348 grad(E)=0.797 E(BOND)=697.948 E(ANGL)=232.272 | | E(DIHE)=2821.581 E(IMPR)=62.278 E(VDW )=1816.072 E(ELEC)=-27860.428 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=76.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.695 grad(E)=0.547 E(BOND)=697.504 E(ANGL)=231.721 | | E(DIHE)=2821.602 E(IMPR)=62.132 E(VDW )=1817.540 E(ELEC)=-27862.169 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=76.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-22149.065 grad(E)=0.754 E(BOND)=697.353 E(ANGL)=231.408 | | E(DIHE)=2821.628 E(IMPR)=62.354 E(VDW )=1818.835 E(ELEC)=-27863.669 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=76.613 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-22150.433 grad(E)=1.011 E(BOND)=697.190 E(ANGL)=231.108 | | E(DIHE)=2821.610 E(IMPR)=62.675 E(VDW )=1821.455 E(ELEC)=-27867.552 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=76.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22150.448 grad(E)=0.912 E(BOND)=697.174 E(ANGL)=231.115 | | E(DIHE)=2821.611 E(IMPR)=62.559 E(VDW )=1821.201 E(ELEC)=-27867.182 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=76.646 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22151.761 grad(E)=0.737 E(BOND)=697.534 E(ANGL)=231.571 | | E(DIHE)=2821.600 E(IMPR)=62.257 E(VDW )=1823.672 E(ELEC)=-27871.443 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=76.643 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22151.764 grad(E)=0.700 E(BOND)=697.502 E(ANGL)=231.538 | | E(DIHE)=2821.600 E(IMPR)=62.233 E(VDW )=1823.550 E(ELEC)=-27871.235 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=76.643 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22152.928 grad(E)=0.494 E(BOND)=697.383 E(ANGL)=231.645 | | E(DIHE)=2821.589 E(IMPR)=61.958 E(VDW )=1824.978 E(ELEC)=-27873.466 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=76.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-22153.281 grad(E)=0.698 E(BOND)=697.508 E(ANGL)=231.893 | | E(DIHE)=2821.587 E(IMPR)=62.006 E(VDW )=1826.329 E(ELEC)=-27875.539 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=76.571 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-22154.048 grad(E)=1.222 E(BOND)=697.316 E(ANGL)=231.448 | | E(DIHE)=2821.492 E(IMPR)=62.405 E(VDW )=1829.252 E(ELEC)=-27878.940 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=76.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-22154.285 grad(E)=0.792 E(BOND)=697.289 E(ANGL)=231.533 | | E(DIHE)=2821.519 E(IMPR)=61.956 E(VDW )=1828.288 E(ELEC)=-27877.831 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=76.526 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22155.318 grad(E)=0.695 E(BOND)=697.071 E(ANGL)=231.012 | | E(DIHE)=2821.484 E(IMPR)=61.921 E(VDW )=1830.287 E(ELEC)=-27880.133 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=76.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22155.319 grad(E)=0.716 E(BOND)=697.070 E(ANGL)=231.000 | | E(DIHE)=2821.483 E(IMPR)=61.939 E(VDW )=1830.348 E(ELEC)=-27880.203 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=76.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22156.440 grad(E)=0.538 E(BOND)=697.189 E(ANGL)=230.797 | | E(DIHE)=2821.532 E(IMPR)=61.792 E(VDW )=1832.093 E(ELEC)=-27882.922 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=76.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-22156.582 grad(E)=0.722 E(BOND)=697.360 E(ANGL)=230.763 | | E(DIHE)=2821.561 E(IMPR)=61.939 E(VDW )=1832.982 E(ELEC)=-27884.286 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=76.537 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-22157.589 grad(E)=0.869 E(BOND)=698.283 E(ANGL)=230.996 | | E(DIHE)=2821.713 E(IMPR)=62.151 E(VDW )=1835.750 E(ELEC)=-27889.556 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=76.579 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22157.632 grad(E)=0.713 E(BOND)=698.086 E(ANGL)=230.930 | | E(DIHE)=2821.686 E(IMPR)=61.980 E(VDW )=1835.279 E(ELEC)=-27888.669 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=76.571 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22158.896 grad(E)=0.535 E(BOND)=698.813 E(ANGL)=231.081 | | E(DIHE)=2821.759 E(IMPR)=61.927 E(VDW )=1837.585 E(ELEC)=-27893.143 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=76.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22158.966 grad(E)=0.660 E(BOND)=699.122 E(ANGL)=231.183 | | E(DIHE)=2821.785 E(IMPR)=62.050 E(VDW )=1838.281 E(ELEC)=-27894.475 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=76.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22160.089 grad(E)=0.809 E(BOND)=699.135 E(ANGL)=231.008 | | E(DIHE)=2821.829 E(IMPR)=62.113 E(VDW )=1840.867 E(ELEC)=-27898.262 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=76.739 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22160.089 grad(E)=0.794 E(BOND)=699.130 E(ANGL)=231.007 | | E(DIHE)=2821.828 E(IMPR)=62.101 E(VDW )=1840.819 E(ELEC)=-27898.193 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=76.737 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22161.003 grad(E)=0.756 E(BOND)=699.142 E(ANGL)=230.990 | | E(DIHE)=2821.776 E(IMPR)=61.970 E(VDW )=1843.381 E(ELEC)=-27901.618 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=76.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22161.036 grad(E)=0.626 E(BOND)=699.105 E(ANGL)=230.968 | | E(DIHE)=2821.783 E(IMPR)=61.882 E(VDW )=1842.975 E(ELEC)=-27901.081 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=76.827 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22161.938 grad(E)=0.451 E(BOND)=699.008 E(ANGL)=230.933 | | E(DIHE)=2821.717 E(IMPR)=61.784 E(VDW )=1844.332 E(ELEC)=-27903.052 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=76.877 | | 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= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-22162.267 grad(E)=0.648 E(BOND)=699.108 E(ANGL)=231.014 | | E(DIHE)=2821.655 E(IMPR)=61.948 E(VDW )=1845.804 E(ELEC)=-27905.156 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=76.933 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-22163.032 grad(E)=1.090 E(BOND)=699.683 E(ANGL)=231.352 | | E(DIHE)=2821.560 E(IMPR)=62.359 E(VDW )=1848.632 E(ELEC)=-27910.107 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=77.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22163.161 grad(E)=0.773 E(BOND)=699.461 E(ANGL)=231.216 | | E(DIHE)=2821.584 E(IMPR)=62.029 E(VDW )=1847.848 E(ELEC)=-27908.750 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=77.006 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22164.098 grad(E)=0.613 E(BOND)=699.707 E(ANGL)=231.313 | | E(DIHE)=2821.528 E(IMPR)=62.026 E(VDW )=1849.831 E(ELEC)=-27912.100 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=77.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22164.100 grad(E)=0.643 E(BOND)=699.729 E(ANGL)=231.324 | | E(DIHE)=2821.525 E(IMPR)=62.054 E(VDW )=1849.934 E(ELEC)=-27912.272 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=77.083 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22165.073 grad(E)=0.434 E(BOND)=699.466 E(ANGL)=231.128 | | E(DIHE)=2821.483 E(IMPR)=61.891 E(VDW )=1851.352 E(ELEC)=-27914.104 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=77.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-22165.432 grad(E)=0.566 E(BOND)=699.421 E(ANGL)=231.070 | | E(DIHE)=2821.446 E(IMPR)=61.969 E(VDW )=1852.904 E(ELEC)=-27916.071 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=77.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-22166.579 grad(E)=0.559 E(BOND)=698.657 E(ANGL)=230.783 | | E(DIHE)=2821.492 E(IMPR)=61.688 E(VDW )=1855.194 E(ELEC)=-27918.204 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=77.203 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22166.593 grad(E)=0.623 E(BOND)=698.609 E(ANGL)=230.778 | | E(DIHE)=2821.499 E(IMPR)=61.694 E(VDW )=1855.482 E(ELEC)=-27918.466 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=77.207 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-22166.869 grad(E)=1.261 E(BOND)=698.775 E(ANGL)=230.900 | | E(DIHE)=2821.500 E(IMPR)=62.358 E(VDW )=1858.053 E(ELEC)=-27922.313 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=77.231 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-22167.252 grad(E)=0.663 E(BOND)=698.625 E(ANGL)=230.797 | | E(DIHE)=2821.498 E(IMPR)=61.713 E(VDW )=1856.933 E(ELEC)=-27920.652 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=77.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22168.109 grad(E)=0.458 E(BOND)=699.044 E(ANGL)=231.011 | | E(DIHE)=2821.484 E(IMPR)=61.668 E(VDW )=1858.411 E(ELEC)=-27923.603 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=77.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-22168.195 grad(E)=0.584 E(BOND)=699.309 E(ANGL)=231.161 | | E(DIHE)=2821.481 E(IMPR)=61.773 E(VDW )=1859.054 E(ELEC)=-27924.872 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=77.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22169.011 grad(E)=0.611 E(BOND)=699.604 E(ANGL)=231.230 | | E(DIHE)=2821.466 E(IMPR)=61.832 E(VDW )=1860.739 E(ELEC)=-27927.712 | | E(HARM)=0.000 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=77.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.021 grad(E)=0.683 E(BOND)=699.662 E(ANGL)=231.251 | | E(DIHE)=2821.465 E(IMPR)=61.894 E(VDW )=1860.953 E(ELEC)=-27928.069 | | E(HARM)=0.000 E(CDIH)=6.643 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22169.754 grad(E)=0.693 E(BOND)=699.655 E(ANGL)=230.989 | | E(DIHE)=2821.479 E(IMPR)=62.000 E(VDW )=1862.871 E(ELEC)=-27930.452 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=77.128 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.764 grad(E)=0.619 E(BOND)=699.639 E(ANGL)=231.004 | | E(DIHE)=2821.478 E(IMPR)=61.938 E(VDW )=1862.676 E(ELEC)=-27930.213 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=77.133 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22170.584 grad(E)=0.417 E(BOND)=699.524 E(ANGL)=230.654 | | E(DIHE)=2821.512 E(IMPR)=61.825 E(VDW )=1864.075 E(ELEC)=-27931.810 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=77.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22170.723 grad(E)=0.548 E(BOND)=699.553 E(ANGL)=230.507 | | E(DIHE)=2821.538 E(IMPR)=61.933 E(VDW )=1864.944 E(ELEC)=-27932.789 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=77.046 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-22171.616 grad(E)=0.510 E(BOND)=699.828 E(ANGL)=230.340 | | E(DIHE)=2821.576 E(IMPR)=61.890 E(VDW )=1866.672 E(ELEC)=-27935.562 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=77.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22171.643 grad(E)=0.604 E(BOND)=699.936 E(ANGL)=230.337 | | E(DIHE)=2821.585 E(IMPR)=61.945 E(VDW )=1867.036 E(ELEC)=-27936.139 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=77.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22171.964 grad(E)=1.054 E(BOND)=700.574 E(ANGL)=230.587 | | E(DIHE)=2821.685 E(IMPR)=62.214 E(VDW )=1869.128 E(ELEC)=-27939.855 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=77.004 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-22172.201 grad(E)=0.592 E(BOND)=700.267 E(ANGL)=230.450 | | E(DIHE)=2821.644 E(IMPR)=61.849 E(VDW )=1868.297 E(ELEC)=-27938.391 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=77.002 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22172.905 grad(E)=0.409 E(BOND)=700.474 E(ANGL)=230.669 | | E(DIHE)=2821.689 E(IMPR)=61.663 E(VDW )=1869.467 E(ELEC)=-27940.531 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=77.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-22172.998 grad(E)=0.534 E(BOND)=700.668 E(ANGL)=230.838 | | E(DIHE)=2821.715 E(IMPR)=61.677 E(VDW )=1870.083 E(ELEC)=-27941.645 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=77.021 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-22173.633 grad(E)=0.644 E(BOND)=700.297 E(ANGL)=230.621 | | E(DIHE)=2821.713 E(IMPR)=61.913 E(VDW )=1871.438 E(ELEC)=-27943.231 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=77.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22173.634 grad(E)=0.620 E(BOND)=700.305 E(ANGL)=230.626 | | E(DIHE)=2821.713 E(IMPR)=61.889 E(VDW )=1871.387 E(ELEC)=-27943.172 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=77.031 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.309 grad(E)=0.505 E(BOND)=699.765 E(ANGL)=230.273 | | E(DIHE)=2821.710 E(IMPR)=61.944 E(VDW )=1872.657 E(ELEC)=-27944.252 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=77.037 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22174.311 grad(E)=0.537 E(BOND)=699.739 E(ANGL)=230.256 | | E(DIHE)=2821.710 E(IMPR)=61.971 E(VDW )=1872.742 E(ELEC)=-27944.324 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=77.037 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.969 grad(E)=0.442 E(BOND)=699.398 E(ANGL)=230.211 | | E(DIHE)=2821.710 E(IMPR)=61.878 E(VDW )=1873.680 E(ELEC)=-27945.432 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=77.049 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-22175.030 grad(E)=0.581 E(BOND)=699.310 E(ANGL)=230.227 | | E(DIHE)=2821.711 E(IMPR)=61.953 E(VDW )=1874.069 E(ELEC)=-27945.884 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=77.054 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22175.645 grad(E)=0.600 E(BOND)=699.436 E(ANGL)=230.688 | | E(DIHE)=2821.650 E(IMPR)=61.860 E(VDW )=1875.353 E(ELEC)=-27948.241 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=77.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22175.658 grad(E)=0.520 E(BOND)=699.401 E(ANGL)=230.617 | | E(DIHE)=2821.657 E(IMPR)=61.819 E(VDW )=1875.190 E(ELEC)=-27947.946 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=77.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22176.329 grad(E)=0.364 E(BOND)=699.656 E(ANGL)=230.979 | | E(DIHE)=2821.534 E(IMPR)=61.696 E(VDW )=1876.042 E(ELEC)=-27949.874 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=77.111 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22176.419 grad(E)=0.481 E(BOND)=699.871 E(ANGL)=231.219 | | E(DIHE)=2821.471 E(IMPR)=61.746 E(VDW )=1876.494 E(ELEC)=-27950.879 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=77.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22177.070 grad(E)=0.567 E(BOND)=699.766 E(ANGL)=231.089 | | E(DIHE)=2821.411 E(IMPR)=61.752 E(VDW )=1877.548 E(ELEC)=-27952.341 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=77.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22177.070 grad(E)=0.569 E(BOND)=699.766 E(ANGL)=231.089 | | E(DIHE)=2821.411 E(IMPR)=61.753 E(VDW )=1877.552 E(ELEC)=-27952.345 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=77.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22177.425 grad(E)=0.798 E(BOND)=699.565 E(ANGL)=230.844 | | E(DIHE)=2821.377 E(IMPR)=61.950 E(VDW )=1878.512 E(ELEC)=-27953.404 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=77.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-22177.518 grad(E)=0.518 E(BOND)=699.596 E(ANGL)=230.899 | | E(DIHE)=2821.387 E(IMPR)=61.744 E(VDW )=1878.209 E(ELEC)=-27953.074 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=77.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22178.060 grad(E)=0.345 E(BOND)=699.580 E(ANGL)=230.841 | | E(DIHE)=2821.320 E(IMPR)=61.675 E(VDW )=1878.676 E(ELEC)=-27953.870 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=77.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22178.232 grad(E)=0.447 E(BOND)=699.686 E(ANGL)=230.863 | | E(DIHE)=2821.260 E(IMPR)=61.733 E(VDW )=1879.133 E(ELEC)=-27954.633 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=77.238 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-22178.891 grad(E)=0.415 E(BOND)=700.280 E(ANGL)=231.099 | | E(DIHE)=2821.125 E(IMPR)=61.736 E(VDW )=1879.816 E(ELEC)=-27956.687 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=77.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22178.927 grad(E)=0.521 E(BOND)=700.510 E(ANGL)=231.203 | | E(DIHE)=2821.087 E(IMPR)=61.793 E(VDW )=1880.022 E(ELEC)=-27957.292 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=77.274 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22179.180 grad(E)=0.915 E(BOND)=701.304 E(ANGL)=231.417 | | E(DIHE)=2821.082 E(IMPR)=62.014 E(VDW )=1880.950 E(ELEC)=-27959.697 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=77.296 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22179.352 grad(E)=0.524 E(BOND)=700.954 E(ANGL)=231.307 | | E(DIHE)=2821.083 E(IMPR)=61.733 E(VDW )=1880.585 E(ELEC)=-27958.763 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=77.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22179.927 grad(E)=0.356 E(BOND)=700.996 E(ANGL)=231.152 | | E(DIHE)=2821.153 E(IMPR)=61.587 E(VDW )=1881.138 E(ELEC)=-27959.674 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=77.292 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22180.009 grad(E)=0.469 E(BOND)=701.091 E(ANGL)=231.115 | | E(DIHE)=2821.195 E(IMPR)=61.602 E(VDW )=1881.446 E(ELEC)=-27960.171 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=77.295 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-22180.570 grad(E)=0.509 E(BOND)=700.689 E(ANGL)=230.802 | | E(DIHE)=2821.199 E(IMPR)=61.591 E(VDW )=1882.125 E(ELEC)=-27960.676 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=77.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22180.572 grad(E)=0.544 E(BOND)=700.669 E(ANGL)=230.786 | | E(DIHE)=2821.200 E(IMPR)=61.610 E(VDW )=1882.174 E(ELEC)=-27960.711 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=77.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22180.937 grad(E)=0.685 E(BOND)=700.468 E(ANGL)=230.672 | | E(DIHE)=2821.162 E(IMPR)=61.781 E(VDW )=1882.936 E(ELEC)=-27961.628 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=77.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-22180.989 grad(E)=0.489 E(BOND)=700.494 E(ANGL)=230.685 | | E(DIHE)=2821.171 E(IMPR)=61.639 E(VDW )=1882.736 E(ELEC)=-27961.390 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=77.263 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22181.477 grad(E)=0.328 E(BOND)=700.539 E(ANGL)=230.770 | | E(DIHE)=2821.134 E(IMPR)=61.629 E(VDW )=1883.196 E(ELEC)=-27962.379 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=77.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22181.590 grad(E)=0.439 E(BOND)=700.650 E(ANGL)=230.883 | | E(DIHE)=2821.110 E(IMPR)=61.742 E(VDW )=1883.556 E(ELEC)=-27963.138 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=77.216 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22182.211 grad(E)=0.365 E(BOND)=700.813 E(ANGL)=231.125 | | E(DIHE)=2821.105 E(IMPR)=61.655 E(VDW )=1884.197 E(ELEC)=-27964.618 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=77.178 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22182.267 grad(E)=0.478 E(BOND)=700.947 E(ANGL)=231.268 | | E(DIHE)=2821.105 E(IMPR)=61.685 E(VDW )=1884.460 E(ELEC)=-27965.212 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=77.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-22182.465 grad(E)=0.918 E(BOND)=700.756 E(ANGL)=231.316 | | E(DIHE)=2821.001 E(IMPR)=61.919 E(VDW )=1885.371 E(ELEC)=-27966.291 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=77.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-22182.663 grad(E)=0.504 E(BOND)=700.789 E(ANGL)=231.265 | | E(DIHE)=2821.042 E(IMPR)=61.629 E(VDW )=1884.990 E(ELEC)=-27965.846 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=77.154 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22183.150 grad(E)=0.340 E(BOND)=700.482 E(ANGL)=231.019 | | E(DIHE)=2820.934 E(IMPR)=61.515 E(VDW )=1885.510 E(ELEC)=-27966.107 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=77.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22183.177 grad(E)=0.414 E(BOND)=700.428 E(ANGL)=230.969 | | E(DIHE)=2820.902 E(IMPR)=61.530 E(VDW )=1885.667 E(ELEC)=-27966.183 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=77.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22183.581 grad(E)=0.434 E(BOND)=700.590 E(ANGL)=230.786 | | E(DIHE)=2820.867 E(IMPR)=61.555 E(VDW )=1886.027 E(ELEC)=-27966.881 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=77.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22183.592 grad(E)=0.514 E(BOND)=700.639 E(ANGL)=230.758 | | E(DIHE)=2820.861 E(IMPR)=61.602 E(VDW )=1886.102 E(ELEC)=-27967.021 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=77.157 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22184.013 grad(E)=0.417 E(BOND)=701.266 E(ANGL)=230.759 | | E(DIHE)=2820.878 E(IMPR)=61.610 E(VDW )=1886.474 E(ELEC)=-27968.395 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=77.133 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22184.013 grad(E)=0.423 E(BOND)=701.276 E(ANGL)=230.760 | | E(DIHE)=2820.878 E(IMPR)=61.613 E(VDW )=1886.479 E(ELEC)=-27968.413 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=77.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22184.415 grad(E)=0.330 E(BOND)=701.555 E(ANGL)=230.742 | | E(DIHE)=2820.918 E(IMPR)=61.650 E(VDW )=1886.707 E(ELEC)=-27969.350 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=77.109 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22184.480 grad(E)=0.463 E(BOND)=701.765 E(ANGL)=230.762 | | E(DIHE)=2820.945 E(IMPR)=61.764 E(VDW )=1886.845 E(ELEC)=-27969.907 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=77.096 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-22184.866 grad(E)=0.503 E(BOND)=702.062 E(ANGL)=230.813 | | E(DIHE)=2820.966 E(IMPR)=61.767 E(VDW )=1887.142 E(ELEC)=-27970.962 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=77.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22184.878 grad(E)=0.425 E(BOND)=702.002 E(ANGL)=230.796 | | E(DIHE)=2820.962 E(IMPR)=61.726 E(VDW )=1887.096 E(ELEC)=-27970.806 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=77.055 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22185.322 grad(E)=0.315 E(BOND)=701.901 E(ANGL)=230.679 | | E(DIHE)=2820.914 E(IMPR)=61.636 E(VDW )=1887.210 E(ELEC)=-27971.004 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=77.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22185.363 grad(E)=0.408 E(BOND)=701.898 E(ANGL)=230.656 | | E(DIHE)=2820.896 E(IMPR)=61.669 E(VDW )=1887.259 E(ELEC)=-27971.083 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=76.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-22185.836 grad(E)=0.418 E(BOND)=701.917 E(ANGL)=230.595 | | E(DIHE)=2820.817 E(IMPR)=61.640 E(VDW )=1887.294 E(ELEC)=-27971.359 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=76.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22185.838 grad(E)=0.451 E(BOND)=701.929 E(ANGL)=230.596 | | E(DIHE)=2820.811 E(IMPR)=61.655 E(VDW )=1887.297 E(ELEC)=-27971.382 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=76.906 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-22186.055 grad(E)=0.739 E(BOND)=702.080 E(ANGL)=230.781 | | E(DIHE)=2820.800 E(IMPR)=61.870 E(VDW )=1887.328 E(ELEC)=-27972.055 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=76.807 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-22186.147 grad(E)=0.453 E(BOND)=702.002 E(ANGL)=230.699 | | E(DIHE)=2820.803 E(IMPR)=61.674 E(VDW )=1887.315 E(ELEC)=-27971.819 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=76.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22186.555 grad(E)=0.294 E(BOND)=702.060 E(ANGL)=230.892 | | E(DIHE)=2820.820 E(IMPR)=61.637 E(VDW )=1887.340 E(ELEC)=-27972.410 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=76.784 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22186.604 grad(E)=0.373 E(BOND)=702.137 E(ANGL)=231.018 | | E(DIHE)=2820.830 E(IMPR)=61.677 E(VDW )=1887.355 E(ELEC)=-27972.695 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=76.757 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-22186.952 grad(E)=0.403 E(BOND)=701.956 E(ANGL)=231.039 | | E(DIHE)=2820.786 E(IMPR)=61.756 E(VDW )=1887.381 E(ELEC)=-27972.891 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=76.732 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22186.958 grad(E)=0.459 E(BOND)=701.941 E(ANGL)=231.050 | | E(DIHE)=2820.780 E(IMPR)=61.793 E(VDW )=1887.386 E(ELEC)=-27972.920 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=76.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22187.268 grad(E)=0.431 E(BOND)=701.635 E(ANGL)=231.014 | | E(DIHE)=2820.732 E(IMPR)=61.820 E(VDW )=1887.407 E(ELEC)=-27972.865 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=76.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22187.273 grad(E)=0.381 E(BOND)=701.661 E(ANGL)=231.013 | | E(DIHE)=2820.737 E(IMPR)=61.793 E(VDW )=1887.404 E(ELEC)=-27972.872 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=76.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22187.600 grad(E)=0.271 E(BOND)=701.384 E(ANGL)=230.923 | | E(DIHE)=2820.762 E(IMPR)=61.746 E(VDW )=1887.410 E(ELEC)=-27972.836 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=76.735 | | 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= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-22187.720 grad(E)=0.379 E(BOND)=701.160 E(ANGL)=230.870 | | E(DIHE)=2820.793 E(IMPR)=61.794 E(VDW )=1887.421 E(ELEC)=-27972.796 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=76.749 | | 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 | ------------------------------------------------------------------------------- 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= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.081 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.081 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.081 NOEPRI: RMS diff. = 0.032, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.081 NOEPRI: RMS diff. = 0.032, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.926 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.385 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.245 E(NOE)= 3.011 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.049 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.442 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.272 E(NOE)= 3.705 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.301 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.221 E(NOE)= 2.436 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.081 NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.927 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.127 E(NOE)= 0.803 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.914 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.931 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.131 E(NOE)= 0.861 ========== 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)= 0.739 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.926 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.216 ========== spectrum 1 restraint 55 ========== set-i-atoms 15 GLU HA set-j-atoms 16 GLY HN R= 2.742 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.552 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.102 E(NOE)= 0.516 ========== 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)= 3.011 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.241 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.554 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 120 ========== set-i-atoms 16 GLY HN set-j-atoms 65 LYS HA R= 3.223 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.646 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.830 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.130 E(NOE)= 0.850 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.202 E(NOE)= 2.049 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.727 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.177 E(NOE)= 1.563 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.442 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.272 E(NOE)= 3.705 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.163 E(NOE)= 1.325 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.721 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.171 E(NOE)= 1.468 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.491 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.131 E(NOE)= 0.859 ========== 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)= 0.790 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.161 E(NOE)= 1.298 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.613 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.654 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.174 E(NOE)= 1.520 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.373 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.163 E(NOE)= 1.329 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.420 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.180 E(NOE)= 1.614 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.871 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.301 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.221 E(NOE)= 2.436 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.320 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.180 E(NOE)= 1.621 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.779 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.679 E(NOE)= 23.081 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.231 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.131 E(NOE)= 0.863 NOEPRI: RMS diff. = 0.032, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(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 $RMS_NOE set to 0.323362E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.847 Energy= 0.008 C= 1.000 Equil= 132.000 Delta= 5.153 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.747 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.746919 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 N | 39 CA ) 1.406 1.458 -0.052 0.677 250.000 ( 39 C | 40 N ) 1.266 1.329 -0.063 1.004 250.000 ( 95 N | 95 CA ) 1.408 1.458 -0.050 0.634 250.000 ( 97 N | 97 CA ) 1.401 1.458 -0.057 0.823 250.000 ( 99 CA | 99 C ) 1.462 1.525 -0.063 1.006 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188069E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 CA | 30 CB | 30 HB2 ) 104.193 109.283 -5.090 0.395 50.000 ( 31 HN | 31 N | 31 CA ) 113.470 119.237 -5.766 0.506 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.430 109.283 -5.853 0.522 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.233 108.693 5.540 0.467 50.000 ( 40 HA | 40 CA | 40 C ) 114.448 108.991 5.457 0.454 50.000 ( 46 CA | 46 CB | 46 HB ) 100.626 108.278 -7.652 0.892 50.000 ( 66 CE | 66 NZ | 66 HZ3 ) 115.837 109.469 6.368 0.618 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.642 108.128 6.514 0.646 50.000 ( 80 HN | 80 N | 80 CA ) 113.491 119.237 -5.745 0.503 50.000 ( 95 N | 95 CA | 95 C ) 106.087 111.140 -5.053 1.944 250.000 ( 97 HN | 97 N | 97 CA ) 114.217 119.237 -5.020 0.384 50.000 ( 98 HA | 98 CA | 98 C ) 114.775 108.991 5.784 0.509 50.000 ( 100 N | 100 CA | 100 HA ) 98.951 108.051 -9.100 1.261 50.000 ( 100 HA | 100 CA | 100 C ) 117.887 108.991 8.896 1.205 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.672 109.283 -6.612 0.666 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.183 109.283 -7.101 0.768 50.000 ( 123 HN | 123 N | 123 CA ) 111.026 119.237 -8.211 1.027 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.251 109.283 -5.032 0.386 50.000 ( 122 C | 123 N | 123 HN ) 125.515 119.249 6.266 0.598 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.041 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04123 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.296 180.000 5.704 0.991 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 170.851 180.000 9.149 2.550 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.961 180.000 -5.039 0.773 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.760 180.000 -6.240 1.186 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.956 180.000 5.044 0.775 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -172.679 180.000 -7.321 1.633 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.878 180.000 -5.122 0.799 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.955 180.000 5.045 0.775 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -167.751 180.000 -12.249 4.570 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.987 180.000 -5.013 0.766 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.432 180.000 -5.568 0.945 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 174.868 180.000 5.132 0.802 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.058 180.000 -6.942 1.468 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.437 180.000 5.563 0.943 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 169.683 180.000 10.317 3.242 100.000 0 ( 115 CA | 115 C | 116 N | 116 CA ) 174.786 180.000 5.214 0.828 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.257 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.25661 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($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 5959 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5959 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 204278 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4375.916 grad(E)=2.513 E(BOND)=58.554 E(ANGL)=180.936 | | E(DIHE)=564.159 E(IMPR)=61.794 E(VDW )=-554.655 E(ELEC)=-4769.742 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=76.749 | | 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 | ------------------------------------------------------------------------------- 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 5959 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_2.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= 5959 current= 0 HEAP: maximum use= 2767003 current use= 822672 X-PLOR: total CPU time= 3421.7699 s X-PLOR: entry time at 16:31:31 10-Sep-04 X-PLOR: exit time at 17:28:36 10-Sep-04